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 18:09:08 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_10.pdb" ) EVALUATE: symbol $PDB.IN.FILE.1 set to "INPUTCOORDINATES:analyzed_10.pdb" (string) X-PLOR> X-PLOR>{* output coordinate file(s) *} X-PLOR>evaluate ( $pdb.out.file.1 = "OUTPUTCOORDINATES:refined_10.pdb" ) EVALUATE: symbol $PDB.OUT.FILE.1 set to "OUTPUTCOORDINATES:refined_10.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_10" COOR>REMARK Structure ACCEPTED COOR>REMARK E-overall: -405.28 COOR>REMARK E-NOE_restraints: 29.5515 COOR>REMARK E-CDIH_restraints: 0.491752 COOR>REMARK E-COUP_restraints: 0 COOR>REMARK E-SANI_restraints: 0 COOR>REMARK E-VEAN_restraints: 0 COOR>REMARK RMS-NOE_restraints: 1.847272E-02 COOR>REMARK RMS-CDIH_restraints: 0.26609 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 1 1 1 16 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 18:01:19 created by user: COOR>ATOM 1 HA MET 1 1.418 -0.323 -2.040 1.00 0.00 COOR>ATOM 2 CB MET 1 2.566 1.417 -1.545 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: waterrefine10.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($dyncount)) X-PLOR> X-PLOR>!-------------------------------------------------- X-PLOR>! read in the same box of water several times, and move it around X-PLOR>! so as to cover all the space around the site of interest. X-PLOR>! take into account box offset X-PLOR> X-PLOR>vector show max (x) ((not resn tip3) and not resn ani) VECTOR: maximum of selected elements = 41.938000 X-PLOR>evaluate ($xmax = $result) X-PLOR>vector show min (x) ((not resn tip3) and not resn ani) VECTOR: minimum of selected elements = 0.518000 X-PLOR>evaluate ($xmin = $result) X-PLOR> X-PLOR>vector show max (y) ((not resn tip3) and not resn ani) VECTOR: maximum of selected elements = 12.042000 X-PLOR>evaluate ($ymax = $result) X-PLOR>vector show min (y) ((not resn tip3) and not resn ani) VECTOR: minimum of selected elements = -18.435000 X-PLOR>evaluate ($ymin = $result) X-PLOR> X-PLOR>vector show max (z) ((not resn tip3) and not resn ani) VECTOR: maximum of selected elements = 22.422000 X-PLOR>evaluate ($zmax = $result) X-PLOR>vector show min (z) ((not resn tip3) and not resn ani) VECTOR: minimum of selected elements = -12.975000 X-PLOR>evaluate ($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= 1406(MAXA= 36000) NBOND= 1406(MAXB= 36000) NTHETA= 2533(MAXT= 36000) NGRP= 99(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= 2054(MAXA= 36000) NBOND= 1838(MAXB= 36000) NTHETA= 2749(MAXT= 36000) NGRP= 315(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= 1463(MAXA= 36000) NBOND= 1444(MAXB= 36000) NTHETA= 2552(MAXT= 36000) NGRP= 118(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= 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) XPLOR: current counts (number in parenthesis is maximum) NATOM= 1466(MAXA= 36000) NBOND= 1446(MAXB= 36000) NTHETA= 2553(MAXT= 36000) NGRP= 119(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= 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) XPLOR: current counts (number in parenthesis is maximum) NATOM= 1607(MAXA= 36000) NBOND= 1540(MAXB= 36000) NTHETA= 2600(MAXT= 36000) NGRP= 166(MAXGRP= 36000) NPHI= 2186(MAXP= 60000) NIMPHI= 682(MAXIMP= 24000) NDON= 155(MAXPAD= 10000) NACC= 146(MAXPAD= 10000) NNB= 522(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2255(MAXA= 36000) NBOND= 1972(MAXB= 36000) NTHETA= 2816(MAXT= 36000) NGRP= 382(MAXGRP= 36000) NPHI= 2186(MAXP= 60000) NIMPHI= 682(MAXIMP= 24000) NDON= 155(MAXPAD= 10000) NACC= 146(MAXPAD= 10000) NNB= 522(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 1832(MAXA= 36000) NBOND= 1690(MAXB= 36000) NTHETA= 2675(MAXT= 36000) NGRP= 241(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= 2480(MAXA= 36000) NBOND= 2122(MAXB= 36000) NTHETA= 2891(MAXT= 36000) NGRP= 457(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= 1856(MAXA= 36000) NBOND= 1706(MAXB= 36000) NTHETA= 2683(MAXT= 36000) NGRP= 249(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= 2504(MAXA= 36000) NBOND= 2138(MAXB= 36000) NTHETA= 2899(MAXT= 36000) NGRP= 465(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= 1871(MAXA= 36000) NBOND= 1716(MAXB= 36000) NTHETA= 2688(MAXT= 36000) NGRP= 254(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= 2519(MAXA= 36000) NBOND= 2148(MAXB= 36000) NTHETA= 2904(MAXT= 36000) NGRP= 470(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= 1916(MAXA= 36000) NBOND= 1746(MAXB= 36000) NTHETA= 2703(MAXT= 36000) NGRP= 269(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= 2564(MAXA= 36000) NBOND= 2178(MAXB= 36000) NTHETA= 2919(MAXT= 36000) NGRP= 485(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= 1916(MAXA= 36000) NBOND= 1746(MAXB= 36000) NTHETA= 2703(MAXT= 36000) NGRP= 269(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= 2564(MAXA= 36000) NBOND= 2178(MAXB= 36000) NTHETA= 2919(MAXT= 36000) NGRP= 485(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= 2012(MAXA= 36000) NBOND= 1810(MAXB= 36000) NTHETA= 2735(MAXT= 36000) NGRP= 301(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= 2660(MAXA= 36000) NBOND= 2242(MAXB= 36000) NTHETA= 2951(MAXT= 36000) NGRP= 517(MAXGRP= 36000) NPHI= 2186(MAXP= 60000) NIMPHI= 682(MAXIMP= 24000) NDON= 155(MAXPAD= 10000) NACC= 146(MAXPAD= 10000) NNB= 522(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2192(MAXA= 36000) NBOND= 1930(MAXB= 36000) NTHETA= 2795(MAXT= 36000) NGRP= 361(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= 2840(MAXA= 36000) NBOND= 2362(MAXB= 36000) NTHETA= 3011(MAXT= 36000) NGRP= 577(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= 2285(MAXA= 36000) NBOND= 1992(MAXB= 36000) NTHETA= 2826(MAXT= 36000) NGRP= 392(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= 2933(MAXA= 36000) NBOND= 2424(MAXB= 36000) NTHETA= 3042(MAXT= 36000) NGRP= 608(MAXGRP= 36000) NPHI= 2186(MAXP= 60000) NIMPHI= 682(MAXIMP= 24000) NDON= 155(MAXPAD= 10000) NACC= 146(MAXPAD= 10000) NNB= 522(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2462(MAXA= 36000) NBOND= 2110(MAXB= 36000) NTHETA= 2885(MAXT= 36000) NGRP= 451(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= 3110(MAXA= 36000) NBOND= 2542(MAXB= 36000) NTHETA= 3101(MAXT= 36000) NGRP= 667(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= 2468(MAXA= 36000) NBOND= 2114(MAXB= 36000) NTHETA= 2887(MAXT= 36000) NGRP= 453(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= 3116(MAXA= 36000) NBOND= 2546(MAXB= 36000) NTHETA= 3103(MAXT= 36000) NGRP= 669(MAXGRP= 36000) NPHI= 2186(MAXP= 60000) NIMPHI= 682(MAXIMP= 24000) NDON= 155(MAXPAD= 10000) NACC= 146(MAXPAD= 10000) NNB= 522(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2660(MAXA= 36000) NBOND= 2242(MAXB= 36000) NTHETA= 2951(MAXT= 36000) NGRP= 517(MAXGRP= 36000) NPHI= 2186(MAXP= 60000) NIMPHI= 682(MAXIMP= 24000) NDON= 155(MAXPAD= 10000) NACC= 146(MAXPAD= 10000) NNB= 522(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3308(MAXA= 36000) NBOND= 2674(MAXB= 36000) NTHETA= 3167(MAXT= 36000) NGRP= 733(MAXGRP= 36000) NPHI= 2186(MAXP= 60000) NIMPHI= 682(MAXIMP= 24000) NDON= 155(MAXPAD= 10000) NACC= 146(MAXPAD= 10000) NNB= 522(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2771(MAXA= 36000) NBOND= 2316(MAXB= 36000) NTHETA= 2988(MAXT= 36000) NGRP= 554(MAXGRP= 36000) NPHI= 2186(MAXP= 60000) NIMPHI= 682(MAXIMP= 24000) NDON= 155(MAXPAD= 10000) NACC= 146(MAXPAD= 10000) NNB= 522(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3419(MAXA= 36000) NBOND= 2748(MAXB= 36000) NTHETA= 3204(MAXT= 36000) NGRP= 770(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= 2957(MAXA= 36000) NBOND= 2440(MAXB= 36000) NTHETA= 3050(MAXT= 36000) NGRP= 616(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= 3605(MAXA= 36000) NBOND= 2872(MAXB= 36000) NTHETA= 3266(MAXT= 36000) NGRP= 832(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= 2978(MAXA= 36000) NBOND= 2454(MAXB= 36000) NTHETA= 3057(MAXT= 36000) NGRP= 623(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= 3626(MAXA= 36000) NBOND= 2886(MAXB= 36000) NTHETA= 3273(MAXT= 36000) NGRP= 839(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= 3053(MAXA= 36000) NBOND= 2504(MAXB= 36000) NTHETA= 3082(MAXT= 36000) NGRP= 648(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= 3701(MAXA= 36000) NBOND= 2936(MAXB= 36000) NTHETA= 3298(MAXT= 36000) NGRP= 864(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= 3248(MAXA= 36000) NBOND= 2634(MAXB= 36000) NTHETA= 3147(MAXT= 36000) NGRP= 713(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= 3896(MAXA= 36000) NBOND= 3066(MAXB= 36000) NTHETA= 3363(MAXT= 36000) NGRP= 929(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= 3353(MAXA= 36000) NBOND= 2704(MAXB= 36000) NTHETA= 3182(MAXT= 36000) NGRP= 748(MAXGRP= 36000) NPHI= 2186(MAXP= 60000) NIMPHI= 682(MAXIMP= 24000) NDON= 155(MAXPAD= 10000) NACC= 146(MAXPAD= 10000) NNB= 522(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4001(MAXA= 36000) NBOND= 3136(MAXB= 36000) NTHETA= 3398(MAXT= 36000) NGRP= 964(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= 3476(MAXA= 36000) NBOND= 2786(MAXB= 36000) NTHETA= 3223(MAXT= 36000) NGRP= 789(MAXGRP= 36000) NPHI= 2186(MAXP= 60000) NIMPHI= 682(MAXIMP= 24000) NDON= 155(MAXPAD= 10000) NACC= 146(MAXPAD= 10000) NNB= 522(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4124(MAXA= 36000) NBOND= 3218(MAXB= 36000) NTHETA= 3439(MAXT= 36000) NGRP= 1005(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= 3665(MAXA= 36000) NBOND= 2912(MAXB= 36000) NTHETA= 3286(MAXT= 36000) NGRP= 852(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= 4313(MAXA= 36000) NBOND= 3344(MAXB= 36000) NTHETA= 3502(MAXT= 36000) NGRP= 1068(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= 3872(MAXA= 36000) NBOND= 3050(MAXB= 36000) NTHETA= 3355(MAXT= 36000) NGRP= 921(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= 4520(MAXA= 36000) NBOND= 3482(MAXB= 36000) NTHETA= 3571(MAXT= 36000) NGRP= 1137(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= 3926(MAXA= 36000) NBOND= 3086(MAXB= 36000) NTHETA= 3373(MAXT= 36000) NGRP= 939(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= 4574(MAXA= 36000) NBOND= 3518(MAXB= 36000) NTHETA= 3589(MAXT= 36000) NGRP= 1155(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= 4013(MAXA= 36000) NBOND= 3144(MAXB= 36000) NTHETA= 3402(MAXT= 36000) NGRP= 968(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= 4661(MAXA= 36000) NBOND= 3576(MAXB= 36000) NTHETA= 3618(MAXT= 36000) NGRP= 1184(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= 4019(MAXA= 36000) NBOND= 3148(MAXB= 36000) NTHETA= 3404(MAXT= 36000) NGRP= 970(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= 4667(MAXA= 36000) NBOND= 3580(MAXB= 36000) NTHETA= 3620(MAXT= 36000) NGRP= 1186(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= 4019(MAXA= 36000) NBOND= 3148(MAXB= 36000) NTHETA= 3404(MAXT= 36000) NGRP= 970(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= 4667(MAXA= 36000) NBOND= 3580(MAXB= 36000) NTHETA= 3620(MAXT= 36000) NGRP= 1186(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= 4046(MAXA= 36000) NBOND= 3166(MAXB= 36000) NTHETA= 3413(MAXT= 36000) NGRP= 979(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= 4694(MAXA= 36000) NBOND= 3598(MAXB= 36000) NTHETA= 3629(MAXT= 36000) NGRP= 1195(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= 4049(MAXA= 36000) NBOND= 3168(MAXB= 36000) NTHETA= 3414(MAXT= 36000) NGRP= 980(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= 4697(MAXA= 36000) NBOND= 3600(MAXB= 36000) NTHETA= 3630(MAXT= 36000) NGRP= 1196(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= 4049(MAXA= 36000) NBOND= 3168(MAXB= 36000) NTHETA= 3414(MAXT= 36000) NGRP= 980(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= 4697(MAXA= 36000) NBOND= 3600(MAXB= 36000) NTHETA= 3630(MAXT= 36000) NGRP= 1196(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= 4067(MAXA= 36000) NBOND= 3180(MAXB= 36000) NTHETA= 3420(MAXT= 36000) NGRP= 986(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= 4715(MAXA= 36000) NBOND= 3612(MAXB= 36000) NTHETA= 3636(MAXT= 36000) NGRP= 1202(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= 4067(MAXA= 36000) NBOND= 3180(MAXB= 36000) NTHETA= 3420(MAXT= 36000) NGRP= 986(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= 4715(MAXA= 36000) NBOND= 3612(MAXB= 36000) NTHETA= 3636(MAXT= 36000) NGRP= 1202(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= 4067(MAXA= 36000) NBOND= 3180(MAXB= 36000) NTHETA= 3420(MAXT= 36000) NGRP= 986(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= 4715(MAXA= 36000) NBOND= 3612(MAXB= 36000) NTHETA= 3636(MAXT= 36000) NGRP= 1202(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= 4067(MAXA= 36000) NBOND= 3180(MAXB= 36000) NTHETA= 3420(MAXT= 36000) NGRP= 986(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= 4715(MAXA= 36000) NBOND= 3612(MAXB= 36000) NTHETA= 3636(MAXT= 36000) NGRP= 1202(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= 4067(MAXA= 36000) NBOND= 3180(MAXB= 36000) NTHETA= 3420(MAXT= 36000) NGRP= 986(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= 4067(MAXA= 36000) NBOND= 3180(MAXB= 36000) NTHETA= 3420(MAXT= 36000) NGRP= 986(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 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 2 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 2 atoms have been selected out of 4067 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 4067 SELRPN: 2 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 2 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 2 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 2 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 2 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 2 atoms have been selected out of 4067 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 4067 SELRPN: 2 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 2 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 2 atoms have been selected out of 4067 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 4067 SELRPN: 2 atoms have been selected out of 4067 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 4067 SELRPN: 2 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 2 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 2 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 2 atoms have been selected out of 4067 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 4067 SELRPN: 2 atoms have been selected out of 4067 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 4067 SELRPN: 2 atoms have been selected out of 4067 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 4067 SELRPN: 2 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 2 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 2 atoms have been selected out of 4067 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 4067 SELRPN: 2 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 2 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 2 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 2 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 2 atoms have been selected out of 4067 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 4067 SELRPN: 2 atoms have been selected out of 4067 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 4067 SELRPN: 2 atoms have been selected out of 4067 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 4067 SELRPN: 2 atoms have been selected out of 4067 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 4067 SELRPN: 2 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 2 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 2 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 2 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 2 atoms have been selected out of 4067 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 4067 SELRPN: 2 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 2 atoms have been selected out of 4067 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 4067 SELRPN: 2 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 2 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 2 atoms have been selected out of 4067 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 4067 SELRPN: 2 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 2 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 2 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 2 atoms have been selected out of 4067 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 4067 SELRPN: 2 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 3 atoms have been selected out of 4067 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 4067 SELRPN: 3 atoms have been selected out of 4067 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 4067 SELRPN: 3 atoms have been selected out of 4067 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 4067 SELRPN: 3 atoms have been selected out of 4067 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 4067 SELRPN: 3 atoms have been selected out of 4067 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 4067 SELRPN: 3 atoms have been selected out of 4067 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 4067 SELRPN: 3 atoms have been selected out of 4067 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 4067 SELRPN: 3 atoms have been selected out of 4067 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 4067 SELRPN: 3 atoms have been selected out of 4067 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 4067 SELRPN: 3 atoms have been selected out of 4067 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 4067 SELRPN: 3 atoms have been selected out of 4067 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 4067 SELRPN: 3 atoms have been selected out of 4067 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 4067 SELRPN: 3 atoms have been selected out of 4067 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 4067 SELRPN: 3 atoms have been selected out of 4067 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 4067 SELRPN: 3 atoms have been selected out of 4067 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 4067 SELRPN: 3 atoms have been selected out of 4067 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 4067 SELRPN: 3 atoms have been selected out of 4067 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 4067 SELRPN: 3 atoms have been selected out of 4067 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 4067 SELRPN: 3 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 2 atoms have been selected out of 4067 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 4067 SELRPN: 3 atoms have been selected out of 4067 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 4067 SELRPN: 3 atoms have been selected out of 4067 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 4067 SELRPN: 3 atoms have been selected out of 4067 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 4067 SELRPN: 3 atoms have been selected out of 4067 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 4067 SELRPN: 3 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 3 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 2 atoms have been selected out of 4067 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 4067 SELRPN: 2 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 3 atoms have been selected out of 4067 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 4067 SELRPN: 3 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 3 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 2 atoms have been selected out of 4067 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 4067 SELRPN: 2 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 2 atoms have been selected out of 4067 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 4067 SELRPN: 3 atoms have been selected out of 4067 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 4067 SELRPN: 3 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 3 atoms have been selected out of 4067 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 4067 SELRPN: 3 atoms have been selected out of 4067 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 4067 SELRPN: 3 atoms have been selected out of 4067 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 4067 SELRPN: 3 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 3 atoms have been selected out of 4067 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 4067 SELRPN: 3 atoms have been selected out of 4067 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 4067 SELRPN: 3 atoms have been selected out of 4067 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 4067 SELRPN: 3 atoms have been selected out of 4067 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 4067 SELRPN: 3 atoms have been selected out of 4067 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 4067 SELRPN: 3 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 3 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 3 atoms have been selected out of 4067 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 4067 SELRPN: 3 atoms have been selected out of 4067 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 4067 SELRPN: 3 atoms have been selected out of 4067 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 4067 SELRPN: 3 atoms have been selected out of 4067 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 4067 SELRPN: 3 atoms have been selected out of 4067 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 4067 SELRPN: 3 atoms have been selected out of 4067 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 4067 SELRPN: 3 atoms have been selected out of 4067 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 4067 SELRPN: 3 atoms have been selected out of 4067 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 4067 SELRPN: 3 atoms have been selected out of 4067 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 4067 SELRPN: 3 atoms have been selected out of 4067 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 4067 SELRPN: 3 atoms have been selected out of 4067 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 4067 SELRPN: 3 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 3 atoms have been selected out of 4067 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 4067 SELRPN: 3 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 3 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 3 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 3 atoms have been selected out of 4067 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 4067 SELRPN: 3 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 3 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 3 atoms have been selected out of 4067 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 4067 SELRPN: 3 atoms have been selected out of 4067 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 4067 SELRPN: 3 atoms have been selected out of 4067 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 4067 SELRPN: 3 atoms have been selected out of 4067 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 4067 SELRPN: 3 atoms have been selected out of 4067 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 4067 SELRPN: 3 atoms have been selected out of 4067 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 4067 SELRPN: 3 atoms have been selected out of 4067 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 4067 SELRPN: 3 atoms have been selected out of 4067 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 4067 SELRPN: 3 atoms have been selected out of 4067 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 4067 SELRPN: 3 atoms have been selected out of 4067 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 4067 SELRPN: 3 atoms have been selected out of 4067 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 4067 SELRPN: 3 atoms have been selected out of 4067 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 4067 SELRPN: 3 atoms have been selected out of 4067 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 4067 SELRPN: 3 atoms have been selected out of 4067 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 4067 SELRPN: 3 atoms have been selected out of 4067 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 4067 SELRPN: 3 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 3 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 3 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 3 atoms have been selected out of 4067 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 4067 SELRPN: 3 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 3 atoms have been selected out of 4067 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 4067 SELRPN: 3 atoms have been selected out of 4067 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 4067 SELRPN: 3 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 3 atoms have been selected out of 4067 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 4067 SELRPN: 3 atoms have been selected out of 4067 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 4067 SELRPN: 3 atoms have been selected out of 4067 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 4067 SELRPN: 3 atoms have been selected out of 4067 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 4067 SELRPN: 3 atoms have been selected out of 4067 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 4067 SELRPN: 3 atoms have been selected out of 4067 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 4067 SELRPN: 3 atoms have been selected out of 4067 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 4067 SELRPN: 3 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 3 atoms have been selected out of 4067 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 4067 SELRPN: 3 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 3 atoms have been selected out of 4067 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 4067 SELRPN: 3 atoms have been selected out of 4067 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 4067 SELRPN: 3 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 3 atoms have been selected out of 4067 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 4067 SELRPN: 3 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 3 atoms have been selected out of 4067 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 4067 SELRPN: 3 atoms have been selected out of 4067 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 4067 SELRPN: 3 atoms have been selected out of 4067 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 4067 SELRPN: 3 atoms have been selected out of 4067 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 4067 SELRPN: 3 atoms have been selected out of 4067 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 4067 SELRPN: 3 atoms have been selected out of 4067 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 4067 SELRPN: 3 atoms have been selected out of 4067 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 4067 SELRPN: 3 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 3 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 3 atoms have been selected out of 4067 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 4067 SELRPN: 3 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 3 atoms have been selected out of 4067 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 4067 SELRPN: 3 atoms have been selected out of 4067 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 4067 SELRPN: 3 atoms have been selected out of 4067 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 4067 SELRPN: 3 atoms have been selected out of 4067 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 4067 SELRPN: 3 atoms have been selected out of 4067 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 4067 SELRPN: 3 atoms have been selected out of 4067 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 4067 SELRPN: 3 atoms have been selected out of 4067 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 4067 SELRPN: 3 atoms have been selected out of 4067 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 4067 SELRPN: 3 atoms have been selected out of 4067 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 4067 SELRPN: 3 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 3 atoms have been selected out of 4067 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 4067 SELRPN: 3 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 2 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 2 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 2 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 2 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 2 atoms have been selected out of 4067 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 4067 SELRPN: 2 atoms have been selected out of 4067 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 4067 SELRPN: 2 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 2 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 2 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 2 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 2 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 2 atoms have been selected out of 4067 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 4067 SELRPN: 2 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 2 atoms have been selected out of 4067 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 4067 SELRPN: 2 atoms have been selected out of 4067 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 4067 SELRPN: 2 atoms have been selected out of 4067 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 4067 SELRPN: 2 atoms have been selected out of 4067 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 4067 SELRPN: 2 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 2 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 2 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 2 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 3 atoms have been selected out of 4067 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 4067 SELRPN: 3 atoms have been selected out of 4067 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 4067 SELRPN: 3 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 3 atoms have been selected out of 4067 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 4067 SELRPN: 3 atoms have been selected out of 4067 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 4067 SELRPN: 3 atoms have been selected out of 4067 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 4067 SELRPN: 3 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 3 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 3 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 3 atoms have been selected out of 4067 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 4067 SELRPN: 3 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 3 atoms have been selected out of 4067 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 4067 SELRPN: 3 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 3 atoms have been selected out of 4067 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 4067 SELRPN: 3 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 3 atoms have been selected out of 4067 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 4067 SELRPN: 3 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 3 atoms have been selected out of 4067 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 4067 SELRPN: 3 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 3 atoms have been selected out of 4067 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 4067 SELRPN: 3 atoms have been selected out of 4067 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 4067 SELRPN: 3 atoms have been selected out of 4067 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 4067 SELRPN: 3 atoms have been selected out of 4067 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 4067 SELRPN: 3 atoms have been selected out of 4067 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 4067 SELRPN: 3 atoms have been selected out of 4067 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 4067 SELRPN: 3 atoms have been selected out of 4067 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 4067 SELRPN: 3 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 3 atoms have been selected out of 4067 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 4067 SELRPN: 3 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 3 atoms have been selected out of 4067 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 4067 SELRPN: 3 atoms have been selected out of 4067 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 4067 SELRPN: 3 atoms have been selected out of 4067 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 4067 SELRPN: 3 atoms have been selected out of 4067 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 4067 SELRPN: 3 atoms have been selected out of 4067 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 4067 SELRPN: 3 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 3 atoms have been selected out of 4067 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 4067 SELRPN: 3 atoms have been selected out of 4067 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 4067 SELRPN: 3 atoms have been selected out of 4067 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 4067 SELRPN: 3 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 2 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 2 atoms have been selected out of 4067 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 4067 SELRPN: 2 atoms have been selected out of 4067 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 4067 SELRPN: 2 atoms have been selected out of 4067 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 4067 SELRPN: 2 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 2 atoms have been selected out of 4067 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 4067 SELRPN: 2 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 2 atoms have been selected out of 4067 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 4067 SELRPN: 2 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 2 atoms have been selected out of 4067 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 4067 SELRPN: 2 atoms have been selected out of 4067 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 4067 SELRPN: 2 atoms have been selected out of 4067 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 4067 SELRPN: 2 atoms have been selected out of 4067 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 4067 SELRPN: 2 atoms have been selected out of 4067 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 4067 SELRPN: 2 atoms have been selected out of 4067 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 4067 SELRPN: 2 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 2 atoms have been selected out of 4067 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 4067 SELRPN: 2 atoms have been selected out of 4067 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 4067 SELRPN: 2 atoms have been selected out of 4067 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 4067 SELRPN: 2 atoms have been selected out of 4067 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 4067 SELRPN: 2 atoms have been selected out of 4067 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 4067 SELRPN: 2 atoms have been selected out of 4067 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 4067 SELRPN: 2 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 2 atoms have been selected out of 4067 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 4067 SELRPN: 2 atoms have been selected out of 4067 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 4067 SELRPN: 3 atoms have been selected out of 4067 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 4067 SELRPN: 3 atoms have been selected out of 4067 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 4067 SELRPN: 2 atoms have been selected out of 4067 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 4067 SELRPN: 3 atoms have been selected out of 4067 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 4067 SELRPN: 3 atoms have been selected out of 4067 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 4067 SELRPN: 2 atoms have been selected out of 4067 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 4067 SELRPN: 2 atoms have been selected out of 4067 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 4067 SELRPN: 6 atoms have been selected out of 4067 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 4067 SELRPN: 6 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 6 atoms have been selected out of 4067 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 4067 SELRPN: 2 atoms have been selected out of 4067 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 4067 SELRPN: 2 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 2 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 2 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 2 atoms have been selected out of 4067 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 4067 SELRPN: 2 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 2 atoms have been selected out of 4067 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 4067 SELRPN: 2 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 2 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 2 atoms have been selected out of 4067 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 4067 SELRPN: 2 atoms have been selected out of 4067 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 4067 SELRPN: 6 atoms have been selected out of 4067 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 4067 SELRPN: 6 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 6 atoms have been selected out of 4067 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 4067 SELRPN: 6 atoms have been selected out of 4067 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 4067 SELRPN: 2 atoms have been selected out of 4067 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 4067 SELRPN: 6 atoms have been selected out of 4067 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 4067 SELRPN: 6 atoms have been selected out of 4067 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 4067 SELRPN: 2 atoms have been selected out of 4067 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 4067 SELRPN: 2 atoms have been selected out of 4067 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 4067 SELRPN: 6 atoms have been selected out of 4067 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 4067 SELRPN: 6 atoms have been selected out of 4067 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 4067 SELRPN: 2 atoms have been selected out of 4067 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 4067 SELRPN: 2 atoms have been selected out of 4067 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 4067 SELRPN: 6 atoms have been selected out of 4067 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 4067 SELRPN: 2 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 2 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 2 atoms have been selected out of 4067 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 4067 SELRPN: 2 atoms have been selected out of 4067 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 4067 SELRPN: 2 atoms have been selected out of 4067 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 4067 SELRPN: 2 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 2 atoms have been selected out of 4067 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 4067 SELRPN: 2 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 2 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 2 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 2 atoms have been selected out of 4067 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 4067 SELRPN: 2 atoms have been selected out of 4067 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 4067 SELRPN: 2 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 2 atoms have been selected out of 4067 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 4067 SELRPN: 2 atoms have been selected out of 4067 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 4067 SELRPN: 2 atoms have been selected out of 4067 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 4067 SELRPN: 2 atoms have been selected out of 4067 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 4067 SELRPN: 2 atoms have been selected out of 4067 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 4067 SELRPN: 6 atoms have been selected out of 4067 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 4067 SELRPN: 6 atoms have been selected out of 4067 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 4067 SELRPN: 2 atoms have been selected out of 4067 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 4067 SELRPN: 6 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 6 atoms have been selected out of 4067 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 4067 SELRPN: 3 atoms have been selected out of 4067 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 4067 SELRPN: 3 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 6 atoms have been selected out of 4067 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 4067 SELRPN: 3 atoms have been selected out of 4067 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 4067 SELRPN: 3 atoms have been selected out of 4067 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 4067 SELRPN: 2 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 2 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 6 atoms have been selected out of 4067 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 4067 SELRPN: 2 atoms have been selected out of 4067 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 4067 SELRPN: 2 atoms have been selected out of 4067 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 4067 SELRPN: 2 atoms have been selected out of 4067 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 4067 SELRPN: 2 atoms have been selected out of 4067 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 4067 SELRPN: 2 atoms have been selected out of 4067 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 4067 SELRPN: 2 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 2 atoms have been selected out of 4067 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 4067 SELRPN: 2 atoms have been selected out of 4067 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 4067 SELRPN: 2 atoms have been selected out of 4067 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 4067 SELRPN: 2 atoms have been selected out of 4067 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 4067 SELRPN: 2 atoms have been selected out of 4067 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 4067 SELRPN: 2 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 2 atoms have been selected out of 4067 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 4067 SELRPN: 2 atoms have been selected out of 4067 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 4067 SELRPN: 2 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 2 atoms have been selected out of 4067 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 4067 SELRPN: 2 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 2 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 2 atoms have been selected out of 4067 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 4067 SELRPN: 2 atoms have been selected out of 4067 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 4067 SELRPN: 2 atoms have been selected out of 4067 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 4067 SELRPN: 2 atoms have been selected out of 4067 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 4067 SELRPN: 6 atoms have been selected out of 4067 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 4067 SELRPN: 3 atoms have been selected out of 4067 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 4067 SELRPN: 3 atoms have been selected out of 4067 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 4067 SELRPN: 2 atoms have been selected out of 4067 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 4067 SELRPN: 6 atoms have been selected out of 4067 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 4067 SELRPN: 6 atoms have been selected out of 4067 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 4067 SELRPN: 2 atoms have been selected out of 4067 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 4067 SELRPN: 2 atoms have been selected out of 4067 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 4067 SELRPN: 2 atoms have been selected out of 4067 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 4067 SELRPN: 6 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 2 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 2 atoms have been selected out of 4067 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 4067 SELRPN: 2 atoms have been selected out of 4067 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 4067 SELRPN: 6 atoms have been selected out of 4067 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 4067 SELRPN: 2 atoms have been selected out of 4067 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 4067 SELRPN: 6 atoms have been selected out of 4067 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 4067 SELRPN: 2 atoms have been selected out of 4067 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 4067 SELRPN: 2 atoms have been selected out of 4067 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 4067 SELRPN: 2 atoms have been selected out of 4067 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 4067 SELRPN: 2 atoms have been selected out of 4067 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 4067 SELRPN: 6 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 2 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 2 atoms have been selected out of 4067 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 4067 SELRPN: 2 atoms have been selected out of 4067 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 4067 SELRPN: 2 atoms have been selected out of 4067 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 4067 SELRPN: 6 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 6 atoms have been selected out of 4067 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 4067 SELRPN: 3 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 6 atoms have been selected out of 4067 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 4067 SELRPN: 3 atoms have been selected out of 4067 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 4067 SELRPN: 3 atoms have been selected out of 4067 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 4067 SELRPN: 2 atoms have been selected out of 4067 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 4067 SELRPN: 2 atoms have been selected out of 4067 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 4067 SELRPN: 6 atoms have been selected out of 4067 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 4067 SELRPN: 2 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 2 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 2 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 2 atoms have been selected out of 4067 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 4067 SELRPN: 6 atoms have been selected out of 4067 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 4067 SELRPN: 2 atoms have been selected out of 4067 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 4067 SELRPN: 2 atoms have been selected out of 4067 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 4067 SELRPN: 6 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 2 atoms have been selected out of 4067 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 4067 SELRPN: 2 atoms have been selected out of 4067 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 4067 SELRPN: 6 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 2 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 2 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 2 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 2 atoms have been selected out of 4067 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 4067 SELRPN: 6 atoms have been selected out of 4067 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 4067 SELRPN: 2 atoms have been selected out of 4067 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 4067 SELRPN: 2 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 2 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 2 atoms have been selected out of 4067 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 4067 SELRPN: 2 atoms have been selected out of 4067 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 4067 SELRPN: 2 atoms have been selected out of 4067 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 4067 SELRPN: 2 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 2 atoms have been selected out of 4067 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 4067 SELRPN: 6 atoms have been selected out of 4067 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 4067 SELRPN: 2 atoms have been selected out of 4067 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 4067 SELRPN: 6 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 2 atoms have been selected out of 4067 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 4067 SELRPN: 2 atoms have been selected out of 4067 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 4067 SELRPN: 6 atoms have been selected out of 4067 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 4067 SELRPN: 2 atoms have been selected out of 4067 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 4067 SELRPN: 6 atoms have been selected out of 4067 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 4067 SELRPN: 6 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 2 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 2 atoms have been selected out of 4067 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 4067 SELRPN: 2 atoms have been selected out of 4067 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 4067 SELRPN: 2 atoms have been selected out of 4067 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 4067 SELRPN: 6 atoms have been selected out of 4067 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 4067 SELRPN: 2 atoms have been selected out of 4067 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 4067 SELRPN: 2 atoms have been selected out of 4067 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 4067 SELRPN: 2 atoms have been selected out of 4067 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 4067 SELRPN: 6 atoms have been selected out of 4067 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 4067 SELRPN: 2 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 6 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 2 atoms have been selected out of 4067 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 4067 SELRPN: 2 atoms have been selected out of 4067 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 4067 SELRPN: 2 atoms have been selected out of 4067 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 4067 SELRPN: 2 atoms have been selected out of 4067 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 4067 SELRPN: 2 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 2 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 2 atoms have been selected out of 4067 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 4067 SELRPN: 6 atoms have been selected out of 4067 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 4067 SELRPN: 6 atoms have been selected out of 4067 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 4067 SELRPN: 6 atoms have been selected out of 4067 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 4067 SELRPN: 6 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 6 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 2 atoms have been selected out of 4067 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 4067 SELRPN: 2 atoms have been selected out of 4067 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 4067 SELRPN: 6 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 6 atoms have been selected out of 4067 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 4067 SELRPN: 3 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 3 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 6 atoms have been selected out of 4067 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 4067 SELRPN: 3 atoms have been selected out of 4067 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 4067 SELRPN: 3 atoms have been selected out of 4067 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 4067 SELRPN: 2 atoms have been selected out of 4067 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 4067 SELRPN: 6 atoms have been selected out of 4067 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 4067 SELRPN: 6 atoms have been selected out of 4067 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 4067 SELRPN: 6 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 6 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 6 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 2 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 2 atoms have been selected out of 4067 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 4067 SELRPN: 2 atoms have been selected out of 4067 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 4067 SELRPN: 2 atoms have been selected out of 4067 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 4067 SELRPN: 2 atoms have been selected out of 4067 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 4067 SELRPN: 6 atoms have been selected out of 4067 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 4067 SELRPN: 6 atoms have been selected out of 4067 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 4067 SELRPN: 2 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 2 atoms have been selected out of 4067 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 4067 SELRPN: 2 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 2 atoms have been selected out of 4067 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 4067 SELRPN: 2 atoms have been selected out of 4067 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 4067 SELRPN: 2 atoms have been selected out of 4067 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 4067 SELRPN: 6 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 6 atoms have been selected out of 4067 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 4067 SELRPN: 3 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 3 atoms have been selected out of 4067 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 4067 SELRPN: 2 atoms have been selected out of 4067 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 4067 SELRPN: 2 atoms have been selected out of 4067 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 4067 SELRPN: 6 atoms have been selected out of 4067 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 4067 SELRPN: 6 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 3 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 6 atoms have been selected out of 4067 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 4067 SELRPN: 3 atoms have been selected out of 4067 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 4067 SELRPN: 3 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 3 atoms have been selected out of 4067 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 4067 SELRPN: 6 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 6 atoms have been selected out of 4067 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 4067 SELRPN: 2 atoms have been selected out of 4067 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 4067 SELRPN: 6 atoms have been selected out of 4067 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 4067 SELRPN: 6 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 6 atoms have been selected out of 4067 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 4067 SELRPN: 3 atoms have been selected out of 4067 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 4067 SELRPN: 3 atoms have been selected out of 4067 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 4067 SELRPN: 6 atoms have been selected out of 4067 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 4067 SELRPN: 3 atoms have been selected out of 4067 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 4067 SELRPN: 3 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 6 atoms have been selected out of 4067 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 4067 SELRPN: 6 atoms have been selected out of 4067 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 4067 SELRPN: 3 atoms have been selected out of 4067 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 4067 SELRPN: 3 atoms have been selected out of 4067 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 4067 SELRPN: 6 atoms have been selected out of 4067 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 4067 SELRPN: 3 atoms have been selected out of 4067 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 4067 SELRPN: 3 atoms have been selected out of 4067 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 4067 SELRPN: 2 atoms have been selected out of 4067 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 4067 SELRPN: 2 atoms have been selected out of 4067 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 4067 SELRPN: 2 atoms have been selected out of 4067 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 4067 SELRPN: 2 atoms have been selected out of 4067 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 4067 SELRPN: 2 atoms have been selected out of 4067 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 4067 SELRPN: 2 atoms have been selected out of 4067 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 4067 SELRPN: 6 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 6 atoms have been selected out of 4067 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 4067 SELRPN: 3 atoms have been selected out of 4067 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 4067 SELRPN: 3 atoms have been selected out of 4067 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 4067 SELRPN: 2 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 6 atoms have been selected out of 4067 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 4067 SELRPN: 3 atoms have been selected out of 4067 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 4067 SELRPN: 3 atoms have been selected out of 4067 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 4067 SELRPN: 6 atoms have been selected out of 4067 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 4067 SELRPN: 2 atoms have been selected out of 4067 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 4067 SELRPN: 6 atoms have been selected out of 4067 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 4067 SELRPN: 6 atoms have been selected out of 4067 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 4067 SELRPN: 2 atoms have been selected out of 4067 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 4067 SELRPN: 6 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 2 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 6 atoms have been selected out of 4067 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 4067 SELRPN: 2 atoms have been selected out of 4067 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 4067 SELRPN: 6 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 2 atoms have been selected out of 4067 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 4067 SELRPN: 2 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 2 atoms have been selected out of 4067 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 4067 SELRPN: 2 atoms have been selected out of 4067 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 4067 SELRPN: 2 atoms have been selected out of 4067 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 4067 SELRPN: 6 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 2 atoms have been selected out of 4067 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 4067 SELRPN: 2 atoms have been selected out of 4067 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 4067 SELRPN: 2 atoms have been selected out of 4067 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 4067 SELRPN: 2 atoms have been selected out of 4067 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 4067 SELRPN: 2 atoms have been selected out of 4067 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 4067 SELRPN: 6 atoms have been selected out of 4067 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 4067 SELRPN: 2 atoms have been selected out of 4067 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 4067 SELRPN: 6 atoms have been selected out of 4067 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 4067 SELRPN: 2 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 2 atoms have been selected out of 4067 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 4067 SELRPN: 2 atoms have been selected out of 4067 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 4067 SELRPN: 2 atoms have been selected out of 4067 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 4067 SELRPN: 2 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 2 atoms have been selected out of 4067 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 4067 SELRPN: 2 atoms have been selected out of 4067 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 4067 SELRPN: 2 atoms have been selected out of 4067 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 4067 SELRPN: 2 atoms have been selected out of 4067 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 4067 SELRPN: 2 atoms have been selected out of 4067 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 4067 SELRPN: 6 atoms have been selected out of 4067 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 4067 SELRPN: 2 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 2 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 2 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 2 atoms have been selected out of 4067 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 4067 SELRPN: 2 atoms have been selected out of 4067 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 4067 SELRPN: 2 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 2 atoms have been selected out of 4067 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 4067 SELRPN: 2 atoms have been selected out of 4067 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 4067 SELRPN: 2 atoms have been selected out of 4067 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 4067 SELRPN: 6 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 3 atoms have been selected out of 4067 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 4067 SELRPN: 2 atoms have been selected out of 4067 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 4067 SELRPN: 6 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 2 atoms have been selected out of 4067 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 4067 SELRPN: 6 atoms have been selected out of 4067 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 4067 SELRPN: 2 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 6 atoms have been selected out of 4067 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 4067 SELRPN: 3 atoms have been selected out of 4067 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 4067 SELRPN: 3 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 2 atoms have been selected out of 4067 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 4067 SELRPN: 2 atoms have been selected out of 4067 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 4067 SELRPN: 6 atoms have been selected out of 4067 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 4067 SELRPN: 2 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 6 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 6 atoms have been selected out of 4067 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 4067 SELRPN: 6 atoms have been selected out of 4067 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 4067 SELRPN: 2 atoms have been selected out of 4067 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 4067 SELRPN: 6 atoms have been selected out of 4067 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 4067 SELRPN: 2 atoms have been selected out of 4067 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 4067 SELRPN: 6 atoms have been selected out of 4067 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 4067 SELRPN: 6 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 2 atoms have been selected out of 4067 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 4067 SELRPN: 6 atoms have been selected out of 4067 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 4067 SELRPN: 2 atoms have been selected out of 4067 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 4067 SELRPN: 2 atoms have been selected out of 4067 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 4067 SELRPN: 6 atoms have been selected out of 4067 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 4067 SELRPN: 2 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 6 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 2 atoms have been selected out of 4067 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 4067 SELRPN: 2 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 2 atoms have been selected out of 4067 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 4067 SELRPN: 6 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 6 atoms have been selected out of 4067 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 4067 SELRPN: 2 atoms have been selected out of 4067 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 4067 SELRPN: 6 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 6 atoms have been selected out of 4067 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 4067 SELRPN: 6 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 2 atoms have been selected out of 4067 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 4067 SELRPN: 2 atoms have been selected out of 4067 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 4067 SELRPN: 2 atoms have been selected out of 4067 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 4067 SELRPN: 2 atoms have been selected out of 4067 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 4067 SELRPN: 2 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 2 atoms have been selected out of 4067 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 4067 SELRPN: 2 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 2 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 2 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 2 atoms have been selected out of 4067 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 4067 SELRPN: 2 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 2 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 2 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 6 atoms have been selected out of 4067 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 4067 SELRPN: 6 atoms have been selected out of 4067 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 4067 SELRPN: 6 atoms have been selected out of 4067 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 4067 SELRPN: 2 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 2 atoms have been selected out of 4067 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 4067 SELRPN: 2 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 6 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 2 atoms have been selected out of 4067 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 4067 SELRPN: 2 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN> (segi " " and resi 2 and name n ) SELRPN: 1 atoms have been selected out of 4067 SELRPN> (segi " " and resi 2 and name ca ) SELRPN: 1 atoms have been selected out of 4067 SELRPN> (segi " " and resi 2 and name c ) SELRPN: 1 atoms have been selected out of 4067 force-constant= 1 -81 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 2 and name n ) SELRPN: 1 atoms have been selected out of 4067 SELRPN> (segi " " and resi 2 and name ca ) SELRPN: 1 atoms have been selected out of 4067 SELRPN> (segi " " and resi 2 and name c ) SELRPN: 1 atoms have been selected out of 4067 SELRPN> (segi " " and resi 3 and name n ) SELRPN: 1 atoms have been selected out of 4067 force-constant= 1 126 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 3 and name c ) SELRPN: 1 atoms have been selected out of 4067 SELRPN> (segi " " and resi 4 and name n ) SELRPN: 1 atoms have been selected out of 4067 SELRPN> (segi " " and resi 4 and name ca ) SELRPN: 1 atoms have been selected out of 4067 SELRPN> (segi " " and resi 4 and name c ) SELRPN: 1 atoms have been selected out of 4067 force-constant= 1 -117 25 2 DIHEDRAL>assign SELRPN> (segi " " and resi 4 and name n ) SELRPN: 1 atoms have been selected out of 4067 SELRPN> (segi " " and resi 4 and name ca ) SELRPN: 1 atoms have been selected out of 4067 SELRPN> (segi " " and resi 4 and name c ) SELRPN: 1 atoms have been selected out of 4067 SELRPN> (segi " " and resi 5 and name n ) SELRPN: 1 atoms have been selected out of 4067 force-constant= 1 142 20 2 DIHEDRAL>assign SELRPN> (segi " " and resi 4 and name c ) SELRPN: 1 atoms have been selected out of 4067 SELRPN> (segi " " and resi 5 and name n ) SELRPN: 1 atoms have been selected out of 4067 SELRPN> (segi " " and resi 5 and name ca ) SELRPN: 1 atoms have been selected out of 4067 SELRPN> (segi " " and resi 5 and name c ) SELRPN: 1 atoms have been selected out of 4067 force-constant= 1 -111 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 5 and name n ) SELRPN: 1 atoms have been selected out of 4067 SELRPN> (segi " " and resi 5 and name ca ) SELRPN: 1 atoms have been selected out of 4067 SELRPN> (segi " " and resi 5 and name c ) SELRPN: 1 atoms have been selected out of 4067 SELRPN> (segi " " and resi 6 and name n ) SELRPN: 1 atoms have been selected out of 4067 force-constant= 1 126 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 5 and name c ) SELRPN: 1 atoms have been selected out of 4067 SELRPN> (segi " " and resi 6 and name n ) SELRPN: 1 atoms have been selected out of 4067 SELRPN> (segi " " and resi 6 and name ca ) SELRPN: 1 atoms have been selected out of 4067 SELRPN> (segi " " and resi 6 and name c ) SELRPN: 1 atoms have been selected out of 4067 force-constant= 1 -92 22 2 DIHEDRAL>assign SELRPN> (segi " " and resi 6 and name n ) SELRPN: 1 atoms have been selected out of 4067 SELRPN> (segi " " and resi 6 and name ca ) SELRPN: 1 atoms have been selected out of 4067 SELRPN> (segi " " and resi 6 and name c ) SELRPN: 1 atoms have been selected out of 4067 SELRPN> (segi " " and resi 7 and name n ) SELRPN: 1 atoms have been selected out of 4067 force-constant= 1 129 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 6 and name c ) SELRPN: 1 atoms have been selected out of 4067 SELRPN> (segi " " and resi 7 and name n ) SELRPN: 1 atoms have been selected out of 4067 SELRPN> (segi " " and resi 7 and name ca ) SELRPN: 1 atoms have been selected out of 4067 SELRPN> (segi " " and resi 7 and name c ) SELRPN: 1 atoms have been selected out of 4067 force-constant= 1 -106 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 7 and name n ) SELRPN: 1 atoms have been selected out of 4067 SELRPN> (segi " " and resi 7 and name ca ) SELRPN: 1 atoms have been selected out of 4067 SELRPN> (segi " " and resi 7 and name c ) SELRPN: 1 atoms have been selected out of 4067 SELRPN> (segi " " and resi 8 and name n ) SELRPN: 1 atoms have been selected out of 4067 force-constant= 1 142 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 7 and name c ) SELRPN: 1 atoms have been selected out of 4067 SELRPN> (segi " " and resi 8 and name n ) SELRPN: 1 atoms have been selected out of 4067 SELRPN> (segi " " and resi 8 and name ca ) SELRPN: 1 atoms have been selected out of 4067 SELRPN> (segi " " and resi 8 and name c ) SELRPN: 1 atoms have been selected out of 4067 force-constant= 1 -129 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 8 and name n ) SELRPN: 1 atoms have been selected out of 4067 SELRPN> (segi " " and resi 8 and name ca ) SELRPN: 1 atoms have been selected out of 4067 SELRPN> (segi " " and resi 8 and name c ) SELRPN: 1 atoms have been selected out of 4067 SELRPN> (segi " " and resi 9 and name n ) SELRPN: 1 atoms have been selected out of 4067 force-constant= 1 133 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 8 and name c ) SELRPN: 1 atoms have been selected out of 4067 SELRPN> (segi " " and resi 9 and name n ) SELRPN: 1 atoms have been selected out of 4067 SELRPN> (segi " " and resi 9 and name ca ) SELRPN: 1 atoms have been selected out of 4067 SELRPN> (segi " " and resi 9 and name c ) SELRPN: 1 atoms have been selected out of 4067 force-constant= 1 -111 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 9 and name n ) SELRPN: 1 atoms have been selected out of 4067 SELRPN> (segi " " and resi 9 and name ca ) SELRPN: 1 atoms have been selected out of 4067 SELRPN> (segi " " and resi 9 and name c ) SELRPN: 1 atoms have been selected out of 4067 SELRPN> (segi " " and resi 10 and name n ) SELRPN: 1 atoms have been selected out of 4067 force-constant= 1 127 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 10 and name c ) SELRPN: 1 atoms have been selected out of 4067 SELRPN> (segi " " and resi 11 and name n ) SELRPN: 1 atoms have been selected out of 4067 SELRPN> (segi " " and resi 11 and name ca ) SELRPN: 1 atoms have been selected out of 4067 SELRPN> (segi " " and resi 11 and name c ) SELRPN: 1 atoms have been selected out of 4067 force-constant= 1 -131 22 2 DIHEDRAL>assign SELRPN> (segi " " and resi 11 and name n ) SELRPN: 1 atoms have been selected out of 4067 SELRPN> (segi " " and resi 11 and name ca ) SELRPN: 1 atoms have been selected out of 4067 SELRPN> (segi " " and resi 11 and name c ) SELRPN: 1 atoms have been selected out of 4067 SELRPN> (segi " " and resi 12 and name n ) SELRPN: 1 atoms have been selected out of 4067 force-constant= 1 155 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 13 and name c ) SELRPN: 1 atoms have been selected out of 4067 SELRPN> (segi " " and resi 14 and name n ) SELRPN: 1 atoms have been selected out of 4067 SELRPN> (segi " " and resi 14 and name ca ) SELRPN: 1 atoms have been selected out of 4067 SELRPN> (segi " " and resi 14 and name c ) SELRPN: 1 atoms have been selected out of 4067 force-constant= 1 -105 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 14 and name n ) SELRPN: 1 atoms have been selected out of 4067 SELRPN> (segi " " and resi 14 and name ca ) SELRPN: 1 atoms have been selected out of 4067 SELRPN> (segi " " and resi 14 and name c ) SELRPN: 1 atoms have been selected out of 4067 SELRPN> (segi " " and resi 15 and name n ) SELRPN: 1 atoms have been selected out of 4067 force-constant= 1 143 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 15 and name c ) SELRPN: 1 atoms have been selected out of 4067 SELRPN> (segi " " and resi 16 and name n ) SELRPN: 1 atoms have been selected out of 4067 SELRPN> (segi " " and resi 16 and name ca ) SELRPN: 1 atoms have been selected out of 4067 SELRPN> (segi " " and resi 16 and name c ) SELRPN: 1 atoms have been selected out of 4067 force-constant= 1 -109 24 2 DIHEDRAL>assign SELRPN> (segi " " and resi 16 and name n ) SELRPN: 1 atoms have been selected out of 4067 SELRPN> (segi " " and resi 16 and name ca ) SELRPN: 1 atoms have been selected out of 4067 SELRPN> (segi " " and resi 16 and name c ) SELRPN: 1 atoms have been selected out of 4067 SELRPN> (segi " " and resi 17 and name n ) SELRPN: 1 atoms have been selected out of 4067 force-constant= 1 125 27 2 DIHEDRAL>assign SELRPN> (segi " " and resi 17 and name n ) SELRPN: 1 atoms have been selected out of 4067 SELRPN> (segi " " and resi 17 and name ca ) SELRPN: 1 atoms have been selected out of 4067 SELRPN> (segi " " and resi 17 and name c ) SELRPN: 1 atoms have been selected out of 4067 SELRPN> (segi " " and resi 18 and name n ) SELRPN: 1 atoms have been selected out of 4067 force-constant= 1 133 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 17 and name c ) SELRPN: 1 atoms have been selected out of 4067 SELRPN> (segi " " and resi 18 and name n ) SELRPN: 1 atoms have been selected out of 4067 SELRPN> (segi " " and resi 18 and name ca ) SELRPN: 1 atoms have been selected out of 4067 SELRPN> (segi " " and resi 18 and name c ) SELRPN: 1 atoms have been selected out of 4067 force-constant= 1 -109 24 2 DIHEDRAL>assign SELRPN> (segi " " and resi 18 and name n ) SELRPN: 1 atoms have been selected out of 4067 SELRPN> (segi " " and resi 18 and name ca ) SELRPN: 1 atoms have been selected out of 4067 SELRPN> (segi " " and resi 18 and name c ) SELRPN: 1 atoms have been selected out of 4067 SELRPN> (segi " " and resi 19 and name n ) SELRPN: 1 atoms have been selected out of 4067 force-constant= 1 141 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 18 and name c ) SELRPN: 1 atoms have been selected out of 4067 SELRPN> (segi " " and resi 19 and name n ) SELRPN: 1 atoms have been selected out of 4067 SELRPN> (segi " " and resi 19 and name ca ) SELRPN: 1 atoms have been selected out of 4067 SELRPN> (segi " " and resi 19 and name c ) SELRPN: 1 atoms have been selected out of 4067 force-constant= 1 -96 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 19 and name n ) SELRPN: 1 atoms have been selected out of 4067 SELRPN> (segi " " and resi 19 and name ca ) SELRPN: 1 atoms have been selected out of 4067 SELRPN> (segi " " and resi 19 and name c ) SELRPN: 1 atoms have been selected out of 4067 SELRPN> (segi " " and resi 20 and name n ) SELRPN: 1 atoms have been selected out of 4067 force-constant= 1 133 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 19 and name c ) SELRPN: 1 atoms have been selected out of 4067 SELRPN> (segi " " and resi 20 and name n ) SELRPN: 1 atoms have been selected out of 4067 SELRPN> (segi " " and resi 20 and name ca ) SELRPN: 1 atoms have been selected out of 4067 SELRPN> (segi " " and resi 20 and name c ) SELRPN: 1 atoms have been selected out of 4067 force-constant= 1 -137 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 20 and name n ) SELRPN: 1 atoms have been selected out of 4067 SELRPN> (segi " " and resi 20 and name ca ) SELRPN: 1 atoms have been selected out of 4067 SELRPN> (segi " " and resi 20 and name c ) SELRPN: 1 atoms have been selected out of 4067 SELRPN> (segi " " and resi 21 and name n ) SELRPN: 1 atoms have been selected out of 4067 force-constant= 1 146 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 20 and name c ) SELRPN: 1 atoms have been selected out of 4067 SELRPN> (segi " " and resi 21 and name n ) SELRPN: 1 atoms have been selected out of 4067 SELRPN> (segi " " and resi 21 and name ca ) SELRPN: 1 atoms have been selected out of 4067 SELRPN> (segi " " and resi 21 and name c ) SELRPN: 1 atoms have been selected out of 4067 force-constant= 1 -105 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 21 and name n ) SELRPN: 1 atoms have been selected out of 4067 SELRPN> (segi " " and resi 21 and name ca ) SELRPN: 1 atoms have been selected out of 4067 SELRPN> (segi " " and resi 21 and name c ) SELRPN: 1 atoms have been selected out of 4067 SELRPN> (segi " " and resi 22 and name n ) SELRPN: 1 atoms have been selected out of 4067 force-constant= 1 133 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 21 and name c ) SELRPN: 1 atoms have been selected out of 4067 SELRPN> (segi " " and resi 22 and name n ) SELRPN: 1 atoms have been selected out of 4067 SELRPN> (segi " " and resi 22 and name ca ) SELRPN: 1 atoms have been selected out of 4067 SELRPN> (segi " " and resi 22 and name c ) SELRPN: 1 atoms have been selected out of 4067 force-constant= 1 -140 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 22 and name n ) SELRPN: 1 atoms have been selected out of 4067 SELRPN> (segi " " and resi 22 and name ca ) SELRPN: 1 atoms have been selected out of 4067 SELRPN> (segi " " and resi 22 and name c ) SELRPN: 1 atoms have been selected out of 4067 SELRPN> (segi " " and resi 23 and name n ) SELRPN: 1 atoms have been selected out of 4067 force-constant= 1 151 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 23 and name n ) SELRPN: 1 atoms have been selected out of 4067 SELRPN> (segi " " and resi 23 and name ca ) SELRPN: 1 atoms have been selected out of 4067 SELRPN> (segi " " and resi 23 and name c ) SELRPN: 1 atoms have been selected out of 4067 SELRPN> (segi " " and resi 24 and name n ) SELRPN: 1 atoms have been selected out of 4067 force-constant= 1 132 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 26 and name c ) SELRPN: 1 atoms have been selected out of 4067 SELRPN> (segi " " and resi 27 and name n ) SELRPN: 1 atoms have been selected out of 4067 SELRPN> (segi " " and resi 27 and name ca ) SELRPN: 1 atoms have been selected out of 4067 SELRPN> (segi " " and resi 27 and name c ) SELRPN: 1 atoms have been selected out of 4067 force-constant= 1 -109 25 2 DIHEDRAL>assign SELRPN> (segi " " and resi 27 and name n ) SELRPN: 1 atoms have been selected out of 4067 SELRPN> (segi " " and resi 27 and name ca ) SELRPN: 1 atoms have been selected out of 4067 SELRPN> (segi " " and resi 27 and name c ) SELRPN: 1 atoms have been selected out of 4067 SELRPN> (segi " " and resi 28 and name n ) SELRPN: 1 atoms have been selected out of 4067 force-constant= 1 150 35 2 DIHEDRAL>assign SELRPN> (segi " " and resi 27 and name c ) SELRPN: 1 atoms have been selected out of 4067 SELRPN> (segi " " and resi 28 and name n ) SELRPN: 1 atoms have been selected out of 4067 SELRPN> (segi " " and resi 28 and name ca ) SELRPN: 1 atoms have been selected out of 4067 SELRPN> (segi " " and resi 28 and name c ) SELRPN: 1 atoms have been selected out of 4067 force-constant= 1 -63 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 28 and name n ) SELRPN: 1 atoms have been selected out of 4067 SELRPN> (segi " " and resi 28 and name ca ) SELRPN: 1 atoms have been selected out of 4067 SELRPN> (segi " " and resi 28 and name c ) SELRPN: 1 atoms have been selected out of 4067 SELRPN> (segi " " and resi 29 and name n ) SELRPN: 1 atoms have been selected out of 4067 force-constant= 1 -33 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 28 and name c ) SELRPN: 1 atoms have been selected out of 4067 SELRPN> (segi " " and resi 29 and name n ) SELRPN: 1 atoms have been selected out of 4067 SELRPN> (segi " " and resi 29 and name ca ) SELRPN: 1 atoms have been selected out of 4067 SELRPN> (segi " " and resi 29 and name c ) SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN> (segi " " and resi 29 and name ca ) SELRPN: 1 atoms have been selected out of 4067 SELRPN> (segi " " and resi 29 and name c ) SELRPN: 1 atoms have been selected out of 4067 SELRPN> (segi " " and resi 30 and name n ) SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN> (segi " " and resi 30 and name n ) SELRPN: 1 atoms have been selected out of 4067 SELRPN> (segi " " and resi 30 and name ca ) SELRPN: 1 atoms have been selected out of 4067 SELRPN> (segi " " and resi 30 and name c ) SELRPN: 1 atoms have been selected out of 4067 force-constant= 1 -66 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 30 and name n ) SELRPN: 1 atoms have been selected out of 4067 SELRPN> (segi " " and resi 30 and name ca ) SELRPN: 1 atoms have been selected out of 4067 SELRPN> (segi " " and resi 30 and name c ) SELRPN: 1 atoms have been selected out of 4067 SELRPN> (segi " " and resi 31 and name n ) SELRPN: 1 atoms have been selected out of 4067 force-constant= 1 -35 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 30 and name c ) SELRPN: 1 atoms have been selected out of 4067 SELRPN> (segi " " and resi 31 and name n ) SELRPN: 1 atoms have been selected out of 4067 SELRPN> (segi " " and resi 31 and name ca ) SELRPN: 1 atoms have been selected out of 4067 SELRPN> (segi " " and resi 31 and name c ) SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN> (segi " " and resi 31 and name ca ) SELRPN: 1 atoms have been selected out of 4067 SELRPN> (segi " " and resi 31 and name c ) SELRPN: 1 atoms have been selected out of 4067 SELRPN> (segi " " and resi 32 and name n ) SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN> (segi " " and resi 32 and name n ) SELRPN: 1 atoms have been selected out of 4067 SELRPN> (segi " " and resi 32 and name ca ) SELRPN: 1 atoms have been selected out of 4067 SELRPN> (segi " " and resi 32 and name c ) SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN> (segi " " and resi 32 and name ca ) SELRPN: 1 atoms have been selected out of 4067 SELRPN> (segi " " and resi 32 and name c ) SELRPN: 1 atoms have been selected out of 4067 SELRPN> (segi " " and resi 33 and name n ) SELRPN: 1 atoms have been selected out of 4067 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 4067 SELRPN> (segi " " and resi 33 and name n ) SELRPN: 1 atoms have been selected out of 4067 SELRPN> (segi " " and resi 33 and name ca ) SELRPN: 1 atoms have been selected out of 4067 SELRPN> (segi " " and resi 33 and name c ) SELRPN: 1 atoms have been selected out of 4067 force-constant= 1 -69 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 33 and name n ) SELRPN: 1 atoms have been selected out of 4067 SELRPN> (segi " " and resi 33 and name ca ) SELRPN: 1 atoms have been selected out of 4067 SELRPN> (segi " " and resi 33 and name c ) SELRPN: 1 atoms have been selected out of 4067 SELRPN> (segi " " and resi 34 and name n ) SELRPN: 1 atoms have been selected out of 4067 force-constant= 1 -35 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 33 and name c ) SELRPN: 1 atoms have been selected out of 4067 SELRPN> (segi " " and resi 34 and name n ) SELRPN: 1 atoms have been selected out of 4067 SELRPN> (segi " " and resi 34 and name ca ) SELRPN: 1 atoms have been selected out of 4067 SELRPN> (segi " " and resi 34 and name c ) SELRPN: 1 atoms have been selected out of 4067 force-constant= 1 -74 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 34 and name n ) SELRPN: 1 atoms have been selected out of 4067 SELRPN> (segi " " and resi 34 and name ca ) SELRPN: 1 atoms have been selected out of 4067 SELRPN> (segi " " and resi 34 and name c ) SELRPN: 1 atoms have been selected out of 4067 SELRPN> (segi " " and resi 35 and name n ) SELRPN: 1 atoms have been selected out of 4067 force-constant= 1 -32 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 34 and name c ) SELRPN: 1 atoms have been selected out of 4067 SELRPN> (segi " " and resi 35 and name n ) SELRPN: 1 atoms have been selected out of 4067 SELRPN> (segi " " and resi 35 and name ca ) SELRPN: 1 atoms have been selected out of 4067 SELRPN> (segi " " and resi 35 and name c ) SELRPN: 1 atoms have been selected out of 4067 force-constant= 1 -67 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 35 and name n ) SELRPN: 1 atoms have been selected out of 4067 SELRPN> (segi " " and resi 35 and name ca ) SELRPN: 1 atoms have been selected out of 4067 SELRPN> (segi " " and resi 35 and name c ) SELRPN: 1 atoms have been selected out of 4067 SELRPN> (segi " " and resi 36 and name n ) SELRPN: 1 atoms have been selected out of 4067 force-constant= 1 -40 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 35 and name c ) SELRPN: 1 atoms have been selected out of 4067 SELRPN> (segi " " and resi 36 and name n ) SELRPN: 1 atoms have been selected out of 4067 SELRPN> (segi " " and resi 36 and name ca ) SELRPN: 1 atoms have been selected out of 4067 SELRPN> (segi " " and resi 36 and name c ) SELRPN: 1 atoms have been selected out of 4067 force-constant= 1 -65 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 36 and name n ) SELRPN: 1 atoms have been selected out of 4067 SELRPN> (segi " " and resi 36 and name ca ) SELRPN: 1 atoms have been selected out of 4067 SELRPN> (segi " " and resi 36 and name c ) SELRPN: 1 atoms have been selected out of 4067 SELRPN> (segi " " and resi 37 and name n ) SELRPN: 1 atoms have been selected out of 4067 force-constant= 1 -42 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 36 and name c ) SELRPN: 1 atoms have been selected out of 4067 SELRPN> (segi " " and resi 37 and name n ) SELRPN: 1 atoms have been selected out of 4067 SELRPN> (segi " " and resi 37 and name ca ) SELRPN: 1 atoms have been selected out of 4067 SELRPN> (segi " " and resi 37 and name c ) SELRPN: 1 atoms have been selected out of 4067 force-constant= 1 -65 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 37 and name n ) SELRPN: 1 atoms have been selected out of 4067 SELRPN> (segi " " and resi 37 and name ca ) SELRPN: 1 atoms have been selected out of 4067 SELRPN> (segi " " and resi 37 and name c ) SELRPN: 1 atoms have been selected out of 4067 SELRPN> (segi " " and resi 38 and name n ) SELRPN: 1 atoms have been selected out of 4067 force-constant= 1 -36 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 37 and name c ) SELRPN: 1 atoms have been selected out of 4067 SELRPN> (segi " " and resi 38 and name n ) SELRPN: 1 atoms have been selected out of 4067 SELRPN> (segi " " and resi 38 and name ca ) SELRPN: 1 atoms have been selected out of 4067 SELRPN> (segi " " and resi 38 and name c ) SELRPN: 1 atoms have been selected out of 4067 force-constant= 1 -73 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 38 and name n ) SELRPN: 1 atoms have been selected out of 4067 SELRPN> (segi " " and resi 38 and name ca ) SELRPN: 1 atoms have been selected out of 4067 SELRPN> (segi " " and resi 38 and name c ) SELRPN: 1 atoms have been selected out of 4067 SELRPN> (segi " " and resi 39 and name n ) SELRPN: 1 atoms have been selected out of 4067 force-constant= 1 -31 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 38 and name c ) SELRPN: 1 atoms have been selected out of 4067 SELRPN> (segi " " and resi 39 and name n ) SELRPN: 1 atoms have been selected out of 4067 SELRPN> (segi " " and resi 39 and name ca ) SELRPN: 1 atoms have been selected out of 4067 SELRPN> (segi " " and resi 39 and name c ) SELRPN: 1 atoms have been selected out of 4067 force-constant= 1 -98 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 39 and name n ) SELRPN: 1 atoms have been selected out of 4067 SELRPN> (segi " " and resi 39 and name ca ) SELRPN: 1 atoms have been selected out of 4067 SELRPN> (segi " " and resi 39 and name c ) SELRPN: 1 atoms have been selected out of 4067 SELRPN> (segi " " and resi 40 and name n ) SELRPN: 1 atoms have been selected out of 4067 force-constant= 1 -3 24 2 DIHEDRAL>assign SELRPN> (segi " " and resi 42 and name c ) SELRPN: 1 atoms have been selected out of 4067 SELRPN> (segi " " and resi 43 and name n ) SELRPN: 1 atoms have been selected out of 4067 SELRPN> (segi " " and resi 43 and name ca ) SELRPN: 1 atoms have been selected out of 4067 SELRPN> (segi " " and resi 43 and name c ) SELRPN: 1 atoms have been selected out of 4067 force-constant= 1 -74 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 43 and name n ) SELRPN: 1 atoms have been selected out of 4067 SELRPN> (segi " " and resi 43 and name ca ) SELRPN: 1 atoms have been selected out of 4067 SELRPN> (segi " " and resi 43 and name c ) SELRPN: 1 atoms have been selected out of 4067 SELRPN> (segi " " and resi 44 and name n ) SELRPN: 1 atoms have been selected out of 4067 force-constant= 1 -30 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 43 and name c ) SELRPN: 1 atoms have been selected out of 4067 SELRPN> (segi " " and resi 44 and name n ) SELRPN: 1 atoms have been selected out of 4067 SELRPN> (segi " " and resi 44 and name ca ) SELRPN: 1 atoms have been selected out of 4067 SELRPN> (segi " " and resi 44 and name c ) SELRPN: 1 atoms have been selected out of 4067 force-constant= 1 -79 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 44 and name n ) SELRPN: 1 atoms have been selected out of 4067 SELRPN> (segi " " and resi 44 and name ca ) SELRPN: 1 atoms have been selected out of 4067 SELRPN> (segi " " and resi 44 and name c ) SELRPN: 1 atoms have been selected out of 4067 SELRPN> (segi " " and resi 45 and name n ) SELRPN: 1 atoms have been selected out of 4067 force-constant= 1 -23 22 2 DIHEDRAL>assign SELRPN> (segi " " and resi 45 and name c ) SELRPN: 1 atoms have been selected out of 4067 SELRPN> (segi " " and resi 46 and name n ) SELRPN: 1 atoms have been selected out of 4067 SELRPN> (segi " " and resi 46 and name ca ) SELRPN: 1 atoms have been selected out of 4067 SELRPN> (segi " " and resi 46 and name c ) SELRPN: 1 atoms have been selected out of 4067 force-constant= 1 -120 23 2 DIHEDRAL>assign SELRPN> (segi " " and resi 46 and name n ) SELRPN: 1 atoms have been selected out of 4067 SELRPN> (segi " " and resi 46 and name ca ) SELRPN: 1 atoms have been selected out of 4067 SELRPN> (segi " " and resi 46 and name c ) SELRPN: 1 atoms have been selected out of 4067 SELRPN> (segi " " and resi 47 and name n ) SELRPN: 1 atoms have been selected out of 4067 force-constant= 1 133 20 2 DIHEDRAL>assign SELRPN> (segi " " and resi 46 and name c ) SELRPN: 1 atoms have been selected out of 4067 SELRPN> (segi " " and resi 47 and name n ) SELRPN: 1 atoms have been selected out of 4067 SELRPN> (segi " " and resi 47 and name ca ) SELRPN: 1 atoms have been selected out of 4067 SELRPN> (segi " " and resi 47 and name c ) SELRPN: 1 atoms have been selected out of 4067 force-constant= 1 -112 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 47 and name n ) SELRPN: 1 atoms have been selected out of 4067 SELRPN> (segi " " and resi 47 and name ca ) SELRPN: 1 atoms have been selected out of 4067 SELRPN> (segi " " and resi 47 and name c ) SELRPN: 1 atoms have been selected out of 4067 SELRPN> (segi " " and resi 48 and name n ) SELRPN: 1 atoms have been selected out of 4067 force-constant= 1 131 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 47 and name c ) SELRPN: 1 atoms have been selected out of 4067 SELRPN> (segi " " and resi 48 and name n ) SELRPN: 1 atoms have been selected out of 4067 SELRPN> (segi " " and resi 48 and name ca ) SELRPN: 1 atoms have been selected out of 4067 SELRPN> (segi " " and resi 48 and name c ) SELRPN: 1 atoms have been selected out of 4067 force-constant= 1 -108 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 48 and name n ) SELRPN: 1 atoms have been selected out of 4067 SELRPN> (segi " " and resi 48 and name ca ) SELRPN: 1 atoms have been selected out of 4067 SELRPN> (segi " " and resi 48 and name c ) SELRPN: 1 atoms have been selected out of 4067 SELRPN> (segi " " and resi 49 and name n ) SELRPN: 1 atoms have been selected out of 4067 force-constant= 1 130 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 48 and name c ) SELRPN: 1 atoms have been selected out of 4067 SELRPN> (segi " " and resi 49 and name n ) SELRPN: 1 atoms have been selected out of 4067 SELRPN> (segi " " and resi 49 and name ca ) SELRPN: 1 atoms have been selected out of 4067 SELRPN> (segi " " and resi 49 and name c ) SELRPN: 1 atoms have been selected out of 4067 force-constant= 1 -128 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 49 and name n ) SELRPN: 1 atoms have been selected out of 4067 SELRPN> (segi " " and resi 49 and name ca ) SELRPN: 1 atoms have been selected out of 4067 SELRPN> (segi " " and resi 49 and name c ) SELRPN: 1 atoms have been selected out of 4067 SELRPN> (segi " " and resi 50 and name n ) SELRPN: 1 atoms have been selected out of 4067 force-constant= 1 150 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 49 and name c ) SELRPN: 1 atoms have been selected out of 4067 SELRPN> (segi " " and resi 50 and name n ) SELRPN: 1 atoms have been selected out of 4067 SELRPN> (segi " " and resi 50 and name ca ) SELRPN: 1 atoms have been selected out of 4067 SELRPN> (segi " " and resi 50 and name c ) SELRPN: 1 atoms have been selected out of 4067 force-constant= 1 -123 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 50 and name n ) SELRPN: 1 atoms have been selected out of 4067 SELRPN> (segi " " and resi 50 and name ca ) SELRPN: 1 atoms have been selected out of 4067 SELRPN> (segi " " and resi 50 and name c ) SELRPN: 1 atoms have been selected out of 4067 SELRPN> (segi " " and resi 51 and name n ) SELRPN: 1 atoms have been selected out of 4067 force-constant= 1 121 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 50 and name c ) SELRPN: 1 atoms have been selected out of 4067 SELRPN> (segi " " and resi 51 and name n ) SELRPN: 1 atoms have been selected out of 4067 SELRPN> (segi " " and resi 51 and name ca ) SELRPN: 1 atoms have been selected out of 4067 SELRPN> (segi " " and resi 51 and name c ) SELRPN: 1 atoms have been selected out of 4067 force-constant= 1 -110 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 51 and name n ) SELRPN: 1 atoms have been selected out of 4067 SELRPN> (segi " " and resi 51 and name ca ) SELRPN: 1 atoms have been selected out of 4067 SELRPN> (segi " " and resi 51 and name c ) SELRPN: 1 atoms have been selected out of 4067 SELRPN> (segi " " and resi 52 and name n ) SELRPN: 1 atoms have been selected out of 4067 force-constant= 1 146 23 2 DIHEDRAL>assign SELRPN> (segi " " and resi 56 and name c ) SELRPN: 1 atoms have been selected out of 4067 SELRPN> (segi " " and resi 57 and name n ) SELRPN: 1 atoms have been selected out of 4067 SELRPN> (segi " " and resi 57 and name ca ) SELRPN: 1 atoms have been selected out of 4067 SELRPN> (segi " " and resi 57 and name c ) SELRPN: 1 atoms have been selected out of 4067 force-constant= 1 -70 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 57 and name n ) SELRPN: 1 atoms have been selected out of 4067 SELRPN> (segi " " and resi 57 and name ca ) SELRPN: 1 atoms have been selected out of 4067 SELRPN> (segi " " and resi 57 and name c ) SELRPN: 1 atoms have been selected out of 4067 SELRPN> (segi " " and resi 58 and name n ) SELRPN: 1 atoms have been selected out of 4067 force-constant= 1 131 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 57 and name c ) SELRPN: 1 atoms have been selected out of 4067 SELRPN> (segi " " and resi 58 and name n ) SELRPN: 1 atoms have been selected out of 4067 SELRPN> (segi " " and resi 58 and name ca ) SELRPN: 1 atoms have been selected out of 4067 SELRPN> (segi " " and resi 58 and name c ) SELRPN: 1 atoms have been selected out of 4067 force-constant= 1 -94 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 58 and name n ) SELRPN: 1 atoms have been selected out of 4067 SELRPN> (segi " " and resi 58 and name ca ) SELRPN: 1 atoms have been selected out of 4067 SELRPN> (segi " " and resi 58 and name c ) SELRPN: 1 atoms have been selected out of 4067 SELRPN> (segi " " and resi 59 and name n ) SELRPN: 1 atoms have been selected out of 4067 force-constant= 1 -31 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 59 and name c ) SELRPN: 1 atoms have been selected out of 4067 SELRPN> (segi " " and resi 60 and name n ) SELRPN: 1 atoms have been selected out of 4067 SELRPN> (segi " " and resi 60 and name ca ) SELRPN: 1 atoms have been selected out of 4067 SELRPN> (segi " " and resi 60 and name c ) SELRPN: 1 atoms have been selected out of 4067 force-constant= 1 -112 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 60 and name n ) SELRPN: 1 atoms have been selected out of 4067 SELRPN> (segi " " and resi 60 and name ca ) SELRPN: 1 atoms have been selected out of 4067 SELRPN> (segi " " and resi 60 and name c ) SELRPN: 1 atoms have been selected out of 4067 SELRPN> (segi " " and resi 61 and name n ) SELRPN: 1 atoms have been selected out of 4067 force-constant= 1 132 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 61 and name c ) SELRPN: 1 atoms have been selected out of 4067 SELRPN> (segi " " and resi 62 and name n ) SELRPN: 1 atoms have been selected out of 4067 SELRPN> (segi " " and resi 62 and name ca ) SELRPN: 1 atoms have been selected out of 4067 SELRPN> (segi " " and resi 62 and name c ) SELRPN: 1 atoms have been selected out of 4067 force-constant= 1 93 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 62 and name n ) SELRPN: 1 atoms have been selected out of 4067 SELRPN> (segi " " and resi 62 and name ca ) SELRPN: 1 atoms have been selected out of 4067 SELRPN> (segi " " and resi 62 and name c ) SELRPN: 1 atoms have been selected out of 4067 SELRPN> (segi " " and resi 63 and name n ) SELRPN: 1 atoms have been selected out of 4067 force-constant= 1 8 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 66 and name c ) SELRPN: 1 atoms have been selected out of 4067 SELRPN> (segi " " and resi 67 and name n ) SELRPN: 1 atoms have been selected out of 4067 SELRPN> (segi " " and resi 67 and name ca ) SELRPN: 1 atoms have been selected out of 4067 SELRPN> (segi " " and resi 67 and name c ) SELRPN: 1 atoms have been selected out of 4067 force-constant= 1 -105 29 2 DIHEDRAL>assign SELRPN> (segi " " and resi 67 and name n ) SELRPN: 1 atoms have been selected out of 4067 SELRPN> (segi " " and resi 67 and name ca ) SELRPN: 1 atoms have been selected out of 4067 SELRPN> (segi " " and resi 67 and name c ) SELRPN: 1 atoms have been selected out of 4067 SELRPN> (segi " " and resi 68 and name n ) SELRPN: 1 atoms have been selected out of 4067 force-constant= 1 165 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 67 and name c ) SELRPN: 1 atoms have been selected out of 4067 SELRPN> (segi " " and resi 68 and name n ) SELRPN: 1 atoms have been selected out of 4067 SELRPN> (segi " " and resi 68 and name ca ) SELRPN: 1 atoms have been selected out of 4067 SELRPN> (segi " " and resi 68 and name c ) SELRPN: 1 atoms have been selected out of 4067 force-constant= 1 -61 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 68 and name n ) SELRPN: 1 atoms have been selected out of 4067 SELRPN> (segi " " and resi 68 and name ca ) SELRPN: 1 atoms have been selected out of 4067 SELRPN> (segi " " and resi 68 and name c ) SELRPN: 1 atoms have been selected out of 4067 SELRPN> (segi " " and resi 69 and name n ) SELRPN: 1 atoms have been selected out of 4067 force-constant= 1 -36 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 68 and name c ) SELRPN: 1 atoms have been selected out of 4067 SELRPN> (segi " " and resi 69 and name n ) SELRPN: 1 atoms have been selected out of 4067 SELRPN> (segi " " and resi 69 and name ca ) SELRPN: 1 atoms have been selected out of 4067 SELRPN> (segi " " and resi 69 and name c ) SELRPN: 1 atoms have been selected out of 4067 force-constant= 1 -65 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 69 and name n ) SELRPN: 1 atoms have been selected out of 4067 SELRPN> (segi " " and resi 69 and name ca ) SELRPN: 1 atoms have been selected out of 4067 SELRPN> (segi " " and resi 69 and name c ) SELRPN: 1 atoms have been selected out of 4067 SELRPN> (segi " " and resi 70 and name n ) SELRPN: 1 atoms have been selected out of 4067 force-constant= 1 -37 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 69 and name c ) SELRPN: 1 atoms have been selected out of 4067 SELRPN> (segi " " and resi 70 and name n ) SELRPN: 1 atoms have been selected out of 4067 SELRPN> (segi " " and resi 70 and name ca ) SELRPN: 1 atoms have been selected out of 4067 SELRPN> (segi " " and resi 70 and name c ) SELRPN: 1 atoms have been selected out of 4067 force-constant= 1 -68 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 70 and name n ) SELRPN: 1 atoms have been selected out of 4067 SELRPN> (segi " " and resi 70 and name ca ) SELRPN: 1 atoms have been selected out of 4067 SELRPN> (segi " " and resi 70 and name c ) SELRPN: 1 atoms have been selected out of 4067 SELRPN> (segi " " and resi 71 and name n ) SELRPN: 1 atoms have been selected out of 4067 force-constant= 1 -29 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 70 and name c ) SELRPN: 1 atoms have been selected out of 4067 SELRPN> (segi " " and resi 71 and name n ) SELRPN: 1 atoms have been selected out of 4067 SELRPN> (segi " " and resi 71 and name ca ) SELRPN: 1 atoms have been selected out of 4067 SELRPN> (segi " " and resi 71 and name c ) SELRPN: 1 atoms have been selected out of 4067 force-constant= 1 -89 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 71 and name n ) SELRPN: 1 atoms have been selected out of 4067 SELRPN> (segi " " and resi 71 and name ca ) SELRPN: 1 atoms have been selected out of 4067 SELRPN> (segi " " and resi 71 and name c ) SELRPN: 1 atoms have been selected out of 4067 SELRPN> (segi " " and resi 72 and name n ) SELRPN: 1 atoms have been selected out of 4067 force-constant= 1 3 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 75 and name c ) SELRPN: 1 atoms have been selected out of 4067 SELRPN> (segi " " and resi 76 and name n ) SELRPN: 1 atoms have been selected out of 4067 SELRPN> (segi " " and resi 76 and name ca ) SELRPN: 1 atoms have been selected out of 4067 SELRPN> (segi " " and resi 76 and name c ) SELRPN: 1 atoms have been selected out of 4067 force-constant= 1 86 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 76 and name n ) SELRPN: 1 atoms have been selected out of 4067 SELRPN> (segi " " and resi 76 and name ca ) SELRPN: 1 atoms have been selected out of 4067 SELRPN> (segi " " and resi 76 and name c ) SELRPN: 1 atoms have been selected out of 4067 SELRPN> (segi " " and resi 77 and name n ) SELRPN: 1 atoms have been selected out of 4067 force-constant= 1 1 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 76 and name c ) SELRPN: 1 atoms have been selected out of 4067 SELRPN> (segi " " and resi 77 and name n ) SELRPN: 1 atoms have been selected out of 4067 SELRPN> (segi " " and resi 77 and name ca ) SELRPN: 1 atoms have been selected out of 4067 SELRPN> (segi " " and resi 77 and name c ) SELRPN: 1 atoms have been selected out of 4067 force-constant= 1 -90 28 2 DIHEDRAL>assign SELRPN> (segi " " and resi 77 and name n ) SELRPN: 1 atoms have been selected out of 4067 SELRPN> (segi " " and resi 77 and name ca ) SELRPN: 1 atoms have been selected out of 4067 SELRPN> (segi " " and resi 77 and name c ) SELRPN: 1 atoms have been selected out of 4067 SELRPN> (segi " " and resi 78 and name n ) SELRPN: 1 atoms have been selected out of 4067 force-constant= 1 137 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 77 and name c ) SELRPN: 1 atoms have been selected out of 4067 SELRPN> (segi " " and resi 78 and name n ) SELRPN: 1 atoms have been selected out of 4067 SELRPN> (segi " " and resi 78 and name ca ) SELRPN: 1 atoms have been selected out of 4067 SELRPN> (segi " " and resi 78 and name c ) SELRPN: 1 atoms have been selected out of 4067 force-constant= 1 -122 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 78 and name n ) SELRPN: 1 atoms have been selected out of 4067 SELRPN> (segi " " and resi 78 and name ca ) SELRPN: 1 atoms have been selected out of 4067 SELRPN> (segi " " and resi 78 and name c ) SELRPN: 1 atoms have been selected out of 4067 SELRPN> (segi " " and resi 79 and name n ) SELRPN: 1 atoms have been selected out of 4067 force-constant= 1 138 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 78 and name c ) SELRPN: 1 atoms have been selected out of 4067 SELRPN> (segi " " and resi 79 and name n ) SELRPN: 1 atoms have been selected out of 4067 SELRPN> (segi " " and resi 79 and name ca ) SELRPN: 1 atoms have been selected out of 4067 SELRPN> (segi " " and resi 79 and name c ) SELRPN: 1 atoms have been selected out of 4067 force-constant= 1 -114 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 79 and name n ) SELRPN: 1 atoms have been selected out of 4067 SELRPN> (segi " " and resi 79 and name ca ) SELRPN: 1 atoms have been selected out of 4067 SELRPN> (segi " " and resi 79 and name c ) SELRPN: 1 atoms have been selected out of 4067 SELRPN> (segi " " and resi 80 and name n ) SELRPN: 1 atoms have been selected out of 4067 force-constant= 1 125 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 79 and name c ) SELRPN: 1 atoms have been selected out of 4067 SELRPN> (segi " " and resi 80 and name n ) SELRPN: 1 atoms have been selected out of 4067 SELRPN> (segi " " and resi 80 and name ca ) SELRPN: 1 atoms have been selected out of 4067 SELRPN> (segi " " and resi 80 and name c ) SELRPN: 1 atoms have been selected out of 4067 force-constant= 1 -112 20 2 DIHEDRAL>assign SELRPN> (segi " " and resi 80 and name n ) SELRPN: 1 atoms have been selected out of 4067 SELRPN> (segi " " and resi 80 and name ca ) SELRPN: 1 atoms have been selected out of 4067 SELRPN> (segi " " and resi 80 and name c ) SELRPN: 1 atoms have been selected out of 4067 SELRPN> (segi " " and resi 81 and name n ) SELRPN: 1 atoms have been selected out of 4067 force-constant= 1 132 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 80 and name c ) SELRPN: 1 atoms have been selected out of 4067 SELRPN> (segi " " and resi 81 and name n ) SELRPN: 1 atoms have been selected out of 4067 SELRPN> (segi " " and resi 81 and name ca ) SELRPN: 1 atoms have been selected out of 4067 SELRPN> (segi " " and resi 81 and name c ) SELRPN: 1 atoms have been selected out of 4067 force-constant= 1 -112 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 81 and name n ) SELRPN: 1 atoms have been selected out of 4067 SELRPN> (segi " " and resi 81 and name ca ) SELRPN: 1 atoms have been selected out of 4067 SELRPN> (segi " " and resi 81 and name c ) SELRPN: 1 atoms have been selected out of 4067 SELRPN> (segi " " and resi 82 and name n ) SELRPN: 1 atoms have been selected out of 4067 force-constant= 1 132 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 81 and name c ) SELRPN: 1 atoms have been selected out of 4067 SELRPN> (segi " " and resi 82 and name n ) SELRPN: 1 atoms have been selected out of 4067 SELRPN> (segi " " and resi 82 and name ca ) SELRPN: 1 atoms have been selected out of 4067 SELRPN> (segi " " and resi 82 and name c ) SELRPN: 1 atoms have been selected out of 4067 force-constant= 1 -133 28 2 DIHEDRAL>assign SELRPN> (segi " " and resi 82 and name n ) SELRPN: 1 atoms have been selected out of 4067 SELRPN> (segi " " and resi 82 and name ca ) SELRPN: 1 atoms have been selected out of 4067 SELRPN> (segi " " and resi 82 and name c ) SELRPN: 1 atoms have been selected out of 4067 SELRPN> (segi " " and resi 83 and name n ) SELRPN: 1 atoms have been selected out of 4067 force-constant= 1 148 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 82 and name c ) SELRPN: 1 atoms have been selected out of 4067 SELRPN> (segi " " and resi 83 and name n ) SELRPN: 1 atoms have been selected out of 4067 SELRPN> (segi " " and resi 83 and name ca ) SELRPN: 1 atoms have been selected out of 4067 SELRPN> (segi " " and resi 83 and name c ) SELRPN: 1 atoms have been selected out of 4067 force-constant= 1 -92 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 83 and name n ) SELRPN: 1 atoms have been selected out of 4067 SELRPN> (segi " " and resi 83 and name ca ) SELRPN: 1 atoms have been selected out of 4067 SELRPN> (segi " " and resi 83 and name c ) SELRPN: 1 atoms have been selected out of 4067 SELRPN> (segi " " and resi 84 and name n ) SELRPN: 1 atoms have been selected out of 4067 force-constant= 1 126 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 84 and name c ) SELRPN: 1 atoms have been selected out of 4067 SELRPN> (segi " " and resi 85 and name n ) SELRPN: 1 atoms have been selected out of 4067 SELRPN> (segi " " and resi 85 and name ca ) SELRPN: 1 atoms have been selected out of 4067 SELRPN> (segi " " and resi 85 and name c ) SELRPN: 1 atoms have been selected out of 4067 force-constant= 1 -78 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 85 and name n ) SELRPN: 1 atoms have been selected out of 4067 SELRPN> (segi " " and resi 85 and name ca ) SELRPN: 1 atoms have been selected out of 4067 SELRPN> (segi " " and resi 85 and name c ) SELRPN: 1 atoms have been selected out of 4067 SELRPN> (segi " " and resi 86 and name n ) SELRPN: 1 atoms have been selected out of 4067 force-constant= 1 -9 22 2 DIHEDRAL>assign SELRPN> (segi " " and resi 85 and name c ) SELRPN: 1 atoms have been selected out of 4067 SELRPN> (segi " " and resi 86 and name n ) SELRPN: 1 atoms have been selected out of 4067 SELRPN> (segi " " and resi 86 and name ca ) SELRPN: 1 atoms have been selected out of 4067 SELRPN> (segi " " and resi 86 and name c ) SELRPN: 1 atoms have been selected out of 4067 force-constant= 1 -98 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 86 and name n ) SELRPN: 1 atoms have been selected out of 4067 SELRPN> (segi " " and resi 86 and name ca ) SELRPN: 1 atoms have been selected out of 4067 SELRPN> (segi " " and resi 86 and name c ) SELRPN: 1 atoms have been selected out of 4067 SELRPN> (segi " " and resi 87 and name n ) SELRPN: 1 atoms have been selected out of 4067 force-constant= 1 6 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 87 and name c ) SELRPN: 1 atoms have been selected out of 4067 SELRPN> (segi " " and resi 88 and name n ) SELRPN: 1 atoms have been selected out of 4067 SELRPN> (segi " " and resi 88 and name ca ) SELRPN: 1 atoms have been selected out of 4067 SELRPN> (segi " " and resi 88 and name c ) SELRPN: 1 atoms have been selected out of 4067 force-constant= 1 -82 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 88 and name n ) SELRPN: 1 atoms have been selected out of 4067 SELRPN> (segi " " and resi 88 and name ca ) SELRPN: 1 atoms have been selected out of 4067 SELRPN> (segi " " and resi 88 and name c ) SELRPN: 1 atoms have been selected out of 4067 SELRPN> (segi " " and resi 89 and name n ) SELRPN: 1 atoms have been selected out of 4067 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 $ACCEPT set to 0.000000E+00 (real) X-PLOR> X-PLOR> ! since we do not use SHAKe, increase the water bond angle energy constant X-PLOR> parameter PARRDR> angle (resn tip3) (resn tip3) (resn tip3) 500 TOKEN SELRPN: 2682 atoms have been selected out of 4067 SELRPN: 2682 atoms have been selected out of 4067 SELRPN: 2682 atoms have been selected out of 4067 PARRDR> end X-PLOR> X-PLOR> ! reduce improper and angle force constant for some atoms X-PLOR> evaluate ($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 4067 SELRPN: 1385 atoms have been selected out of 4067 SELRPN: 1385 atoms have been selected out of 4067 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4067 atoms have been selected out of 4067 SELRPN: 4067 atoms have been selected out of 4067 SELRPN: 4067 atoms have been selected out of 4067 SELRPN: 4067 atoms have been selected out of 4067 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 4067 X-PLOR> minimize powell nstep=40 drop=100 end POWELL: number of degrees of freedom= 8046 NBONDS: generating intra-molecular exclusion list with mode= 5 MAKINB: mode 5 found 10434 exclusions, 3543 interactions(1-4) and 6891 GB exclusions NBONDS: found 397780 intra-atom interactions --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-7644.361 grad(E)=18.086 E(BOND)=280.589 E(ANGL)=130.289 | | E(DIHE)=678.817 E(IMPR)=0.134 E(VDW )=940.768 E(ELEC)=-9705.001 | | E(HARM)=0.000 E(CDIH)=0.492 E(NCS )=0.000 E(NOE )=29.552 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.0001 ----------------------- | Etotal =-7730.383 grad(E)=16.925 E(BOND)=286.191 E(ANGL)=138.600 | | E(DIHE)=678.817 E(IMPR)=0.134 E(VDW )=932.818 E(ELEC)=-9796.987 | | E(HARM)=0.000 E(CDIH)=0.492 E(NCS )=0.000 E(NOE )=29.552 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 3 ------ stepsize= 0.0002 ----------------------- | Etotal =-7823.966 grad(E)=16.690 E(BOND)=353.917 E(ANGL)=236.515 | | E(DIHE)=678.817 E(IMPR)=0.134 E(VDW )=913.121 E(ELEC)=-10036.514 | | E(HARM)=0.000 E(CDIH)=0.492 E(NCS )=0.000 E(NOE )=29.552 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0003 ----------------------- | Etotal =-7955.369 grad(E)=15.935 E(BOND)=451.575 E(ANGL)=176.078 | | E(DIHE)=678.817 E(IMPR)=0.134 E(VDW )=895.936 E(ELEC)=-10187.952 | | E(HARM)=0.000 E(CDIH)=0.492 E(NCS )=0.000 E(NOE )=29.552 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0004 ----------------------- | Etotal =-8013.753 grad(E)=16.148 E(BOND)=637.893 E(ANGL)=137.954 | | E(DIHE)=678.817 E(IMPR)=0.134 E(VDW )=876.824 E(ELEC)=-10375.418 | | E(HARM)=0.000 E(CDIH)=0.492 E(NCS )=0.000 E(NOE )=29.552 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= 0.0007 ----------------------- | Etotal =-8196.206 grad(E)=15.890 E(BOND)=671.278 E(ANGL)=140.348 | | E(DIHE)=678.817 E(IMPR)=0.134 E(VDW )=879.469 E(ELEC)=-10596.295 | | E(HARM)=0.000 E(CDIH)=0.492 E(NCS )=0.000 E(NOE )=29.552 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0012 ----------------------- | Etotal =-8308.157 grad(E)=17.069 E(BOND)=903.776 E(ANGL)=158.320 | | E(DIHE)=678.817 E(IMPR)=0.134 E(VDW )=895.007 E(ELEC)=-10974.254 | | E(HARM)=0.000 E(CDIH)=0.492 E(NCS )=0.000 E(NOE )=29.552 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= 0.0010 ----------------------- | Etotal =-8584.693 grad(E)=19.025 E(BOND)=795.260 E(ANGL)=206.122 | | E(DIHE)=678.817 E(IMPR)=0.134 E(VDW )=935.132 E(ELEC)=-11230.201 | | E(HARM)=0.000 E(CDIH)=0.492 E(NCS )=0.000 E(NOE )=29.552 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= -0.0001 ----------------------- | Etotal =-8585.924 grad(E)=18.621 E(BOND)=795.503 E(ANGL)=192.961 | | E(DIHE)=678.817 E(IMPR)=0.134 E(VDW )=931.183 E(ELEC)=-11214.565 | | E(HARM)=0.000 E(CDIH)=0.492 E(NCS )=0.000 E(NOE )=29.552 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 10 ------ stepsize= 0.0004 ----------------------- | Etotal =-8901.535 grad(E)=17.146 E(BOND)=754.075 E(ANGL)=182.649 | | E(DIHE)=678.817 E(IMPR)=0.134 E(VDW )=965.411 E(ELEC)=-11512.665 | | E(HARM)=0.000 E(CDIH)=0.492 E(NCS )=0.000 E(NOE )=29.552 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= 0.0000 ----------------------- | Etotal =-8901.684 grad(E)=17.219 E(BOND)=755.415 E(ANGL)=186.317 | | E(DIHE)=678.817 E(IMPR)=0.134 E(VDW )=966.699 E(ELEC)=-11519.109 | | E(HARM)=0.000 E(CDIH)=0.492 E(NCS )=0.000 E(NOE )=29.552 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= 0.0004 ----------------------- | Etotal =-9016.501 grad(E)=16.521 E(BOND)=559.618 E(ANGL)=172.294 | | E(DIHE)=678.817 E(IMPR)=0.134 E(VDW )=959.230 E(ELEC)=-11416.636 | | E(HARM)=0.000 E(CDIH)=0.492 E(NCS )=0.000 E(NOE )=29.552 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= -0.0001 ----------------------- | Etotal =-9025.701 grad(E)=15.910 E(BOND)=589.550 E(ANGL)=154.106 | | E(DIHE)=678.817 E(IMPR)=0.134 E(VDW )=960.466 E(ELEC)=-11438.817 | | E(HARM)=0.000 E(CDIH)=0.492 E(NCS )=0.000 E(NOE )=29.552 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= 0.0003 ----------------------- | Etotal =-9078.445 grad(E)=15.602 E(BOND)=524.063 E(ANGL)=140.861 | | E(DIHE)=678.817 E(IMPR)=0.134 E(VDW )=958.731 E(ELEC)=-11411.094 | | E(HARM)=0.000 E(CDIH)=0.492 E(NCS )=0.000 E(NOE )=29.552 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 15 ------ stepsize= 0.0003 ----------------------- | Etotal =-9091.264 grad(E)=15.844 E(BOND)=486.502 E(ANGL)=144.629 | | E(DIHE)=678.817 E(IMPR)=0.134 E(VDW )=957.732 E(ELEC)=-11389.122 | | E(HARM)=0.000 E(CDIH)=0.492 E(NCS )=0.000 E(NOE )=29.552 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 16 ------ stepsize= 0.0006 ----------------------- | Etotal =-9138.777 grad(E)=16.045 E(BOND)=435.219 E(ANGL)=205.692 | | E(DIHE)=678.817 E(IMPR)=0.134 E(VDW )=946.749 E(ELEC)=-11435.430 | | E(HARM)=0.000 E(CDIH)=0.492 E(NCS )=0.000 E(NOE )=29.552 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 17 ------ stepsize= -0.0001 ----------------------- | Etotal =-9140.430 grad(E)=15.834 E(BOND)=441.448 E(ANGL)=189.147 | | E(DIHE)=678.817 E(IMPR)=0.134 E(VDW )=948.253 E(ELEC)=-11428.272 | | E(HARM)=0.000 E(CDIH)=0.492 E(NCS )=0.000 E(NOE )=29.552 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 18 ------ stepsize= 0.0005 ----------------------- | Etotal =-9216.732 grad(E)=15.728 E(BOND)=407.884 E(ANGL)=185.323 | | E(DIHE)=678.817 E(IMPR)=0.134 E(VDW )=943.322 E(ELEC)=-11462.256 | | E(HARM)=0.000 E(CDIH)=0.492 E(NCS )=0.000 E(NOE )=29.552 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 19 ------ stepsize= 0.0011 ----------------------- | Etotal =-9286.089 grad(E)=16.405 E(BOND)=414.395 E(ANGL)=185.431 | | E(DIHE)=678.817 E(IMPR)=0.134 E(VDW )=942.026 E(ELEC)=-11536.936 | | E(HARM)=0.000 E(CDIH)=0.492 E(NCS )=0.000 E(NOE )=29.552 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 397976 intra-atom interactions --------------- cycle= 20 ------ stepsize= 0.0008 ----------------------- | Etotal =-9448.046 grad(E)=16.657 E(BOND)=524.110 E(ANGL)=165.599 | | E(DIHE)=678.817 E(IMPR)=0.134 E(VDW )=924.352 E(ELEC)=-11771.101 | | E(HARM)=0.000 E(CDIH)=0.492 E(NCS )=0.000 E(NOE )=29.552 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 21 ------ stepsize= 0.0001 ----------------------- | Etotal =-9450.070 grad(E)=16.899 E(BOND)=546.332 E(ANGL)=171.573 | | E(DIHE)=678.817 E(IMPR)=0.134 E(VDW )=923.778 E(ELEC)=-11800.747 | | E(HARM)=0.000 E(CDIH)=0.492 E(NCS )=0.000 E(NOE )=29.552 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 22 ------ stepsize= 0.0005 ----------------------- | Etotal =-9509.787 grad(E)=16.754 E(BOND)=805.895 E(ANGL)=177.705 | | E(DIHE)=678.817 E(IMPR)=0.134 E(VDW )=899.060 E(ELEC)=-12101.441 | | E(HARM)=0.000 E(CDIH)=0.492 E(NCS )=0.000 E(NOE )=29.552 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 23 ------ stepsize= -0.0002 ----------------------- | Etotal =-9550.966 grad(E)=15.668 E(BOND)=675.330 E(ANGL)=143.066 | | E(DIHE)=678.817 E(IMPR)=0.134 E(VDW )=906.250 E(ELEC)=-11984.606 | | E(HARM)=0.000 E(CDIH)=0.492 E(NCS )=0.000 E(NOE )=29.552 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 24 ------ stepsize= 0.0003 ----------------------- | Etotal =-9583.523 grad(E)=15.532 E(BOND)=628.985 E(ANGL)=142.680 | | E(DIHE)=678.817 E(IMPR)=0.134 E(VDW )=902.961 E(ELEC)=-11967.143 | | E(HARM)=0.000 E(CDIH)=0.492 E(NCS )=0.000 E(NOE )=29.552 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 25 ------ stepsize= 0.0006 ----------------------- | Etotal =-9607.114 grad(E)=15.753 E(BOND)=573.524 E(ANGL)=148.321 | | E(DIHE)=678.817 E(IMPR)=0.134 E(VDW )=897.495 E(ELEC)=-11935.449 | | E(HARM)=0.000 E(CDIH)=0.492 E(NCS )=0.000 E(NOE )=29.552 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 26 ------ stepsize= 0.0007 ----------------------- | Etotal =-9640.368 grad(E)=16.414 E(BOND)=523.029 E(ANGL)=187.012 | | E(DIHE)=678.817 E(IMPR)=0.134 E(VDW )=905.697 E(ELEC)=-11965.099 | | E(HARM)=0.000 E(CDIH)=0.492 E(NCS )=0.000 E(NOE )=29.552 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 27 ------ stepsize= -0.0002 ----------------------- | Etotal =-9647.723 grad(E)=15.857 E(BOND)=534.046 E(ANGL)=162.811 | | E(DIHE)=678.817 E(IMPR)=0.134 E(VDW )=902.741 E(ELEC)=-11956.315 | | E(HARM)=0.000 E(CDIH)=0.492 E(NCS )=0.000 E(NOE )=29.552 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 28 ------ stepsize= 0.0004 ----------------------- | Etotal =-9703.916 grad(E)=15.817 E(BOND)=511.478 E(ANGL)=170.233 | | E(DIHE)=678.817 E(IMPR)=0.134 E(VDW )=917.379 E(ELEC)=-12012.000 | | E(HARM)=0.000 E(CDIH)=0.492 E(NCS )=0.000 E(NOE )=29.552 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 29 ------ stepsize= 0.0003 ----------------------- | Etotal =-9713.375 grad(E)=16.085 E(BOND)=513.909 E(ANGL)=182.306 | | E(DIHE)=678.817 E(IMPR)=0.134 E(VDW )=929.865 E(ELEC)=-12048.449 | | E(HARM)=0.000 E(CDIH)=0.492 E(NCS )=0.000 E(NOE )=29.552 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 30 ------ stepsize= 0.0005 ----------------------- | Etotal =-9745.755 grad(E)=16.255 E(BOND)=491.441 E(ANGL)=163.233 | | E(DIHE)=678.817 E(IMPR)=0.134 E(VDW )=937.348 E(ELEC)=-12046.772 | | E(HARM)=0.000 E(CDIH)=0.492 E(NCS )=0.000 E(NOE )=29.552 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 31 ------ stepsize= -0.0002 ----------------------- | Etotal =-9756.276 grad(E)=15.653 E(BOND)=495.807 E(ANGL)=151.785 | | E(DIHE)=678.817 E(IMPR)=0.134 E(VDW )=934.443 E(ELEC)=-12047.305 | | E(HARM)=0.000 E(CDIH)=0.492 E(NCS )=0.000 E(NOE )=29.552 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 32 ------ stepsize= 0.0003 ----------------------- | Etotal =-9789.502 grad(E)=15.536 E(BOND)=501.496 E(ANGL)=148.243 | | E(DIHE)=678.817 E(IMPR)=0.134 E(VDW )=936.778 E(ELEC)=-12085.013 | | E(HARM)=0.000 E(CDIH)=0.492 E(NCS )=0.000 E(NOE )=29.552 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 33 ------ stepsize= 0.0013 ----------------------- | Etotal =-9842.744 grad(E)=15.979 E(BOND)=574.786 E(ANGL)=161.440 | | E(DIHE)=678.817 E(IMPR)=0.134 E(VDW )=952.164 E(ELEC)=-12240.128 | | E(HARM)=0.000 E(CDIH)=0.492 E(NCS )=0.000 E(NOE )=29.552 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 398374 intra-atom interactions --------------- cycle= 34 ------ stepsize= 0.0010 ----------------------- | Etotal =-9858.776 grad(E)=16.919 E(BOND)=712.173 E(ANGL)=195.196 | | E(DIHE)=678.817 E(IMPR)=0.134 E(VDW )=987.570 E(ELEC)=-12462.708 | | E(HARM)=0.000 E(CDIH)=0.492 E(NCS )=0.000 E(NOE )=29.552 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 35 ------ stepsize= -0.0004 ----------------------- | Etotal =-9892.358 grad(E)=15.828 E(BOND)=632.413 E(ANGL)=159.184 | | E(DIHE)=678.817 E(IMPR)=0.134 E(VDW )=967.695 E(ELEC)=-12360.643 | | E(HARM)=0.000 E(CDIH)=0.492 E(NCS )=0.000 E(NOE )=29.552 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 36 ------ stepsize= 0.0005 ----------------------- | Etotal =-9953.306 grad(E)=15.620 E(BOND)=563.725 E(ANGL)=145.683 | | E(DIHE)=678.817 E(IMPR)=0.134 E(VDW )=982.530 E(ELEC)=-12354.237 | | E(HARM)=0.000 E(CDIH)=0.492 E(NCS )=0.000 E(NOE )=29.552 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 37 ------ stepsize= 0.0003 ----------------------- | Etotal =-9962.613 grad(E)=15.885 E(BOND)=539.286 E(ANGL)=147.575 | | E(DIHE)=678.817 E(IMPR)=0.134 E(VDW )=992.268 E(ELEC)=-12350.736 | | E(HARM)=0.000 E(CDIH)=0.492 E(NCS )=0.000 E(NOE )=29.552 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 38 ------ stepsize= 0.0008 ----------------------- | Etotal =-9988.497 grad(E)=16.389 E(BOND)=511.765 E(ANGL)=193.666 | | E(DIHE)=678.817 E(IMPR)=0.134 E(VDW )=1012.474 E(ELEC)=-12415.396 | | E(HARM)=0.000 E(CDIH)=0.492 E(NCS )=0.000 E(NOE )=29.552 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 39 ------ stepsize= -0.0003 ----------------------- | Etotal =-10007.557 grad(E)=15.714 E(BOND)=510.890 E(ANGL)=158.994 | | E(DIHE)=678.817 E(IMPR)=0.134 E(VDW )=1003.909 E(ELEC)=-12390.344 | | E(HARM)=0.000 E(CDIH)=0.492 E(NCS )=0.000 E(NOE )=29.552 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 40 ------ stepsize= 0.0005 ----------------------- | Etotal =-10039.169 grad(E)=15.597 E(BOND)=466.808 E(ANGL)=159.733 | | E(DIHE)=678.817 E(IMPR)=0.134 E(VDW )=986.491 E(ELEC)=-12361.196 | | E(HARM)=0.000 E(CDIH)=0.492 E(NCS )=0.000 E(NOE )=29.552 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- 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 4067 X-PLOR> vector do (refx=x) (all) SELRPN: 4067 atoms have been selected out of 4067 X-PLOR> vector do (refy=y) (all) SELRPN: 4067 atoms have been selected out of 4067 X-PLOR> vector do (refz=z) (all) SELRPN: 4067 atoms have been selected out of 4067 X-PLOR> restraints harmonic HARMonic> exponent = 2 HARMonic> end X-PLOR> vector do (harmonic = 0) (all) SELRPN: 4067 atoms have been selected out of 4067 X-PLOR> vector do (harmonic = 10) (not name h*) SELRPN: 1589 atoms have been selected out of 4067 X-PLOR> vector do (harmonic = 20.0)(resname ANI and name OO) SELRPN: 0 atoms have been selected out of 4067 X-PLOR> vector do (harmonic = 0.0) (resname ANI and name Z ) SELRPN: 0 atoms have been selected out of 4067 X-PLOR> vector do (harmonic = 0.0) (resname ANI and name X ) SELRPN: 0 atoms have been selected out of 4067 X-PLOR> vector do (harmonic = 0.0) (resname ANI and name Y ) SELRPN: 0 atoms have been selected out of 4067 X-PLOR> X-PLOR> constraints CONS> interaction (not resname ANI) (not resname ANI) SELRPN: 4067 atoms have been selected out of 4067 SELRPN: 4067 atoms have been selected out of 4067 CONS> interaction ( resname ANI) ( resname ANI) SELRPN: 0 atoms have been selected out of 4067 SELRPN: 0 atoms have been selected out of 4067 CONS> end X-PLOR> X-PLOR> minimize powell nstep=40 drop=10 end POWELL: number of degrees of freedom= 12201 NBONDS: generating intra-molecular exclusion list with mode= 5 MAKINB: mode 5 found 10434 exclusions, 3543 interactions(1-4) and 6891 GB exclusions NBONDS: found 398407 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 =-10039.169 grad(E)=15.597 E(BOND)=466.808 E(ANGL)=159.733 | | E(DIHE)=678.817 E(IMPR)=0.134 E(VDW )=986.491 E(ELEC)=-12361.196 | | E(HARM)=0.000 E(CDIH)=0.492 E(NCS )=0.000 E(NOE )=29.552 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.0000 ----------------------- | Etotal =-10021.553 grad(E)=15.284 E(BOND)=455.144 E(ANGL)=158.787 | | E(DIHE)=678.777 E(IMPR)=33.159 E(VDW )=984.722 E(ELEC)=-12362.093 | | E(HARM)=0.001 E(CDIH)=0.481 E(NCS )=0.000 E(NOE )=29.470 | | 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= 3 ------ stepsize= 0.0000 ----------------------- | Etotal =-10041.004 grad(E)=15.552 E(BOND)=465.416 E(ANGL)=159.621 | | E(DIHE)=678.812 E(IMPR)=0.134 E(VDW )=986.283 E(ELEC)=-12361.301 | | E(HARM)=0.000 E(CDIH)=0.490 E(NCS )=0.000 E(NOE )=29.542 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0000 ----------------------- | Etotal =-10014.826 grad(E)=15.448 E(BOND)=460.246 E(ANGL)=159.202 | | E(DIHE)=678.795 E(IMPR)=33.135 E(VDW )=985.502 E(ELEC)=-12361.697 | | E(HARM)=0.000 E(CDIH)=0.485 E(NCS )=0.000 E(NOE )=29.506 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0000 ----------------------- | Etotal =-10041.360 grad(E)=15.544 E(BOND)=465.146 E(ANGL)=159.599 | | E(DIHE)=678.811 E(IMPR)=0.134 E(VDW )=986.242 E(ELEC)=-12361.322 | | E(HARM)=0.000 E(CDIH)=0.490 E(NCS )=0.000 E(NOE )=29.540 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= 0.0000 ----------------------- | Etotal =-10044.602 grad(E)=15.465 E(BOND)=462.688 E(ANGL)=159.400 | | E(DIHE)=678.803 E(IMPR)=0.133 E(VDW )=985.872 E(ELEC)=-12361.510 | | E(HARM)=0.000 E(CDIH)=0.488 E(NCS )=0.000 E(NOE )=29.523 | | 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= 7 ------ stepsize= 0.0000 ----------------------- | Etotal =-10013.221 grad(E)=15.487 E(BOND)=461.465 E(ANGL)=159.301 | | E(DIHE)=678.799 E(IMPR)=33.130 E(VDW )=985.687 E(ELEC)=-12361.603 | | E(HARM)=0.000 E(CDIH)=0.487 E(NCS )=0.000 E(NOE )=29.514 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= 0.0000 ----------------------- | Etotal =-10044.622 grad(E)=15.465 E(BOND)=462.673 E(ANGL)=159.399 | | E(DIHE)=678.803 E(IMPR)=0.133 E(VDW )=985.869 E(ELEC)=-12361.511 | | E(HARM)=0.000 E(CDIH)=0.488 E(NCS )=0.000 E(NOE )=29.523 | | 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= 9 ------ stepsize= 0.0000 ----------------------- | Etotal =-10045.420 grad(E)=15.446 E(BOND)=462.069 E(ANGL)=159.350 | | E(DIHE)=678.801 E(IMPR)=0.133 E(VDW )=985.778 E(ELEC)=-12361.557 | | E(HARM)=0.000 E(CDIH)=0.487 E(NCS )=0.000 E(NOE )=29.519 | | 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= 10 ------ stepsize= 0.0000 ----------------------- | Etotal =-10012.824 grad(E)=15.496 E(BOND)=461.767 E(ANGL)=159.325 | | E(DIHE)=678.800 E(IMPR)=33.128 E(VDW )=985.732 E(ELEC)=-12361.580 | | E(HARM)=0.000 E(CDIH)=0.487 E(NCS )=0.000 E(NOE )=29.516 | | 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= 11 ------ stepsize= 0.0000 ----------------------- | Etotal =-10045.421 grad(E)=15.446 E(BOND)=462.068 E(ANGL)=159.350 | | E(DIHE)=678.801 E(IMPR)=0.133 E(VDW )=985.778 E(ELEC)=-12361.557 | | E(HARM)=0.000 E(CDIH)=0.487 E(NCS )=0.000 E(NOE )=29.519 | | 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= 12 ------ stepsize= 0.0000 ----------------------- | Etotal =-10045.620 grad(E)=15.441 E(BOND)=461.918 E(ANGL)=159.337 | | E(DIHE)=678.801 E(IMPR)=0.133 E(VDW )=985.755 E(ELEC)=-12361.569 | | E(HARM)=0.000 E(CDIH)=0.487 E(NCS )=0.000 E(NOE )=29.518 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= 0.0000 ----------------------- | Etotal =-10012.725 grad(E)=15.499 E(BOND)=461.842 E(ANGL)=159.331 | | E(DIHE)=678.800 E(IMPR)=33.128 E(VDW )=985.744 E(ELEC)=-12361.574 | | E(HARM)=0.000 E(CDIH)=0.487 E(NCS )=0.000 E(NOE )=29.517 | | E(COUP)=0.000 E(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 =-10045.620 grad(E)=15.441 E(BOND)=461.918 E(ANGL)=159.337 | | E(DIHE)=678.801 E(IMPR)=0.133 E(VDW )=985.755 E(ELEC)=-12361.569 | | E(HARM)=0.000 E(CDIH)=0.487 E(NCS )=0.000 E(NOE )=29.518 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 15 ------ stepsize= 0.0000 ----------------------- | Etotal =-10012.675 grad(E)=15.500 E(BOND)=461.880 E(ANGL)=159.334 | | E(DIHE)=678.800 E(IMPR)=33.128 E(VDW )=985.749 E(ELEC)=-12361.572 | | E(HARM)=0.000 E(CDIH)=0.487 E(NCS )=0.000 E(NOE )=29.517 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 16 ------ stepsize= 0.0000 ----------------------- | Etotal =-10045.620 grad(E)=15.441 E(BOND)=461.918 E(ANGL)=159.337 | | E(DIHE)=678.801 E(IMPR)=0.133 E(VDW )=985.755 E(ELEC)=-12361.569 | | E(HARM)=0.000 E(CDIH)=0.487 E(NCS )=0.000 E(NOE )=29.518 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 17 ------ stepsize= 0.0000 ----------------------- | Etotal =-10012.651 grad(E)=15.501 E(BOND)=461.899 E(ANGL)=159.336 | | E(DIHE)=678.800 E(IMPR)=33.128 E(VDW )=985.752 E(ELEC)=-12361.570 | | E(HARM)=0.000 E(CDIH)=0.487 E(NCS )=0.000 E(NOE )=29.517 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 18 ------ stepsize= 0.0000 ----------------------- | Etotal =-10045.620 grad(E)=15.441 E(BOND)=461.918 E(ANGL)=159.337 | | E(DIHE)=678.801 E(IMPR)=0.133 E(VDW )=985.755 E(ELEC)=-12361.569 | | E(HARM)=0.000 E(CDIH)=0.487 E(NCS )=0.000 E(NOE )=29.518 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 19 ------ stepsize= 0.0000 ----------------------- | Etotal =-10045.632 grad(E)=15.441 E(BOND)=461.908 E(ANGL)=159.337 | | E(DIHE)=678.801 E(IMPR)=0.133 E(VDW )=985.754 E(ELEC)=-12361.569 | | E(HARM)=0.000 E(CDIH)=0.487 E(NCS )=0.000 E(NOE )=29.517 | | E(COUP)=0.000 E(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 =-10012.644 grad(E)=15.501 E(BOND)=461.903 E(ANGL)=159.336 | | E(DIHE)=678.801 E(IMPR)=33.128 E(VDW )=985.753 E(ELEC)=-12361.570 | | E(HARM)=0.000 E(CDIH)=0.487 E(NCS )=0.000 E(NOE )=29.517 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 21 ------ stepsize= 0.0000 ----------------------- | Etotal =-10045.632 grad(E)=15.441 E(BOND)=461.908 E(ANGL)=159.337 | | E(DIHE)=678.801 E(IMPR)=0.133 E(VDW )=985.754 E(ELEC)=-12361.569 | | E(HARM)=0.000 E(CDIH)=0.487 E(NCS )=0.000 E(NOE )=29.517 | | E(COUP)=0.000 E(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 =-10045.635 grad(E)=15.440 E(BOND)=461.906 E(ANGL)=159.336 | | E(DIHE)=678.801 E(IMPR)=0.133 E(VDW )=985.753 E(ELEC)=-12361.570 | | E(HARM)=0.000 E(CDIH)=0.487 E(NCS )=0.000 E(NOE )=29.517 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 23 ------ stepsize= 0.0000 ----------------------- | Etotal =-10012.643 grad(E)=15.501 E(BOND)=461.905 E(ANGL)=159.336 | | E(DIHE)=678.801 E(IMPR)=33.128 E(VDW )=985.753 E(ELEC)=-12361.570 | | E(HARM)=0.000 E(CDIH)=0.487 E(NCS )=0.000 E(NOE )=29.517 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 24 ------ stepsize= 0.0000 ----------------------- | Etotal =-10045.635 grad(E)=15.440 E(BOND)=461.906 E(ANGL)=159.336 | | E(DIHE)=678.801 E(IMPR)=0.133 E(VDW )=985.753 E(ELEC)=-12361.570 | | E(HARM)=0.000 E(CDIH)=0.487 E(NCS )=0.000 E(NOE )=29.517 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 25 ------ stepsize= 0.0000 ----------------------- | Etotal =-10045.635 grad(E)=15.440 E(BOND)=461.906 E(ANGL)=159.336 | | E(DIHE)=678.801 E(IMPR)=0.133 E(VDW )=985.753 E(ELEC)=-12361.570 | | E(HARM)=0.000 E(CDIH)=0.487 E(NCS )=0.000 E(NOE )=29.517 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 26 ------ stepsize= 0.0000 ----------------------- | Etotal =-10045.636 grad(E)=15.440 E(BOND)=461.905 E(ANGL)=159.336 | | E(DIHE)=678.801 E(IMPR)=0.133 E(VDW )=985.753 E(ELEC)=-12361.570 | | E(HARM)=0.000 E(CDIH)=0.487 E(NCS )=0.000 E(NOE )=29.517 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 27 ------ stepsize= 0.0000 ----------------------- | Etotal =-10012.642 grad(E)=15.501 E(BOND)=461.905 E(ANGL)=159.336 | | E(DIHE)=678.801 E(IMPR)=33.128 E(VDW )=985.753 E(ELEC)=-12361.570 | | E(HARM)=0.000 E(CDIH)=0.487 E(NCS )=0.000 E(NOE )=29.517 | | E(COUP)=0.000 E(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 =-10045.636 grad(E)=15.440 E(BOND)=461.905 E(ANGL)=159.336 | | E(DIHE)=678.801 E(IMPR)=0.133 E(VDW )=985.753 E(ELEC)=-12361.570 | | E(HARM)=0.000 E(CDIH)=0.487 E(NCS )=0.000 E(NOE )=29.517 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 29 ------ stepsize= 0.0000 ----------------------- | Etotal =-10045.636 grad(E)=15.440 E(BOND)=461.905 E(ANGL)=159.336 | | E(DIHE)=678.801 E(IMPR)=0.133 E(VDW )=985.753 E(ELEC)=-12361.570 | | E(HARM)=0.000 E(CDIH)=0.487 E(NCS )=0.000 E(NOE )=29.517 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 30 ------ stepsize= 0.0000 ----------------------- | Etotal =-10012.642 grad(E)=15.501 E(BOND)=461.905 E(ANGL)=159.336 | | E(DIHE)=678.801 E(IMPR)=33.128 E(VDW )=985.753 E(ELEC)=-12361.570 | | E(HARM)=0.000 E(CDIH)=0.487 E(NCS )=0.000 E(NOE )=29.517 | | E(COUP)=0.000 E(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 =-10045.636 grad(E)=15.440 E(BOND)=461.905 E(ANGL)=159.336 | | E(DIHE)=678.801 E(IMPR)=0.133 E(VDW )=985.753 E(ELEC)=-12361.570 | | E(HARM)=0.000 E(CDIH)=0.487 E(NCS )=0.000 E(NOE )=29.517 | | E(COUP)=0.000 E(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 =-10045.636 grad(E)=15.440 E(BOND)=461.905 E(ANGL)=159.336 | | E(DIHE)=678.801 E(IMPR)=0.133 E(VDW )=985.753 E(ELEC)=-12361.570 | | E(HARM)=0.000 E(CDIH)=0.487 E(NCS )=0.000 E(NOE )=29.517 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 33 ------ stepsize= 0.0000 ----------------------- | Etotal =-10012.642 grad(E)=15.501 E(BOND)=461.905 E(ANGL)=159.336 | | E(DIHE)=678.801 E(IMPR)=33.128 E(VDW )=985.753 E(ELEC)=-12361.570 | | E(HARM)=0.000 E(CDIH)=0.487 E(NCS )=0.000 E(NOE )=29.517 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 34 ------ stepsize= 0.0000 ----------------------- | Etotal =-10045.636 grad(E)=15.440 E(BOND)=461.905 E(ANGL)=159.336 | | E(DIHE)=678.801 E(IMPR)=0.133 E(VDW )=985.753 E(ELEC)=-12361.570 | | E(HARM)=0.000 E(CDIH)=0.487 E(NCS )=0.000 E(NOE )=29.517 | | E(COUP)=0.000 E(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 =-10045.636 grad(E)=15.440 E(BOND)=461.905 E(ANGL)=159.336 | | E(DIHE)=678.801 E(IMPR)=0.133 E(VDW )=985.753 E(ELEC)=-12361.570 | | E(HARM)=0.000 E(CDIH)=0.487 E(NCS )=0.000 E(NOE )=29.517 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 36 ------ stepsize= 0.0000 ----------------------- | Etotal =-10012.642 grad(E)=15.501 E(BOND)=461.905 E(ANGL)=159.336 | | E(DIHE)=678.801 E(IMPR)=33.128 E(VDW )=985.753 E(ELEC)=-12361.570 | | E(HARM)=0.000 E(CDIH)=0.487 E(NCS )=0.000 E(NOE )=29.517 | | E(COUP)=0.000 E(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 =-10045.636 grad(E)=15.440 E(BOND)=461.905 E(ANGL)=159.336 | | E(DIHE)=678.801 E(IMPR)=0.133 E(VDW )=985.753 E(ELEC)=-12361.570 | | E(HARM)=0.000 E(CDIH)=0.487 E(NCS )=0.000 E(NOE )=29.517 | | E(COUP)=0.000 E(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 =-10012.642 grad(E)=15.501 E(BOND)=461.905 E(ANGL)=159.336 | | E(DIHE)=678.801 E(IMPR)=33.128 E(VDW )=985.753 E(ELEC)=-12361.570 | | E(HARM)=0.000 E(CDIH)=0.487 E(NCS )=0.000 E(NOE )=29.517 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 39 ------ stepsize= 0.0000 ----------------------- | Etotal =-10045.636 grad(E)=15.440 E(BOND)=461.905 E(ANGL)=159.336 | | E(DIHE)=678.801 E(IMPR)=0.133 E(VDW )=985.753 E(ELEC)=-12361.570 | | E(HARM)=0.000 E(CDIH)=0.487 E(NCS )=0.000 E(NOE )=29.517 | | E(COUP)=0.000 E(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 =-10012.642 grad(E)=15.501 E(BOND)=461.905 E(ANGL)=159.336 | | E(DIHE)=678.801 E(IMPR)=33.128 E(VDW )=985.753 E(ELEC)=-12361.570 | | E(HARM)=0.000 E(CDIH)=0.487 E(NCS )=0.000 E(NOE )=29.517 | | E(COUP)=0.000 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: 4067 atoms have been selected out of 4067 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4067 atoms have been selected out of 4067 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4067 atoms have been selected out of 4067 X-PLOR> minimize powell nstep=40 drop=10 end POWELL: number of degrees of freedom= 12201 --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-10045.636 grad(E)=15.441 E(BOND)=461.905 E(ANGL)=159.336 | | E(DIHE)=678.801 E(IMPR)=0.133 E(VDW )=985.753 E(ELEC)=-12361.570 | | E(HARM)=0.000 E(CDIH)=0.487 E(NCS )=0.000 E(NOE )=29.517 | | E(COUP)=0.000 E(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 =-10027.843 grad(E)=15.132 E(BOND)=450.400 E(ANGL)=158.399 | | E(DIHE)=678.761 E(IMPR)=33.181 E(VDW )=983.978 E(ELEC)=-12362.473 | | E(HARM)=0.001 E(CDIH)=0.476 E(NCS )=0.000 E(NOE )=29.435 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 3 ------ stepsize= 0.0000 ----------------------- | Etotal =-10014.433 grad(E)=15.458 E(BOND)=460.547 E(ANGL)=159.226 | | E(DIHE)=678.796 E(IMPR)=33.134 E(VDW )=985.546 E(ELEC)=-12361.675 | | E(HARM)=0.000 E(CDIH)=0.486 E(NCS )=0.000 E(NOE )=29.508 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0000 ----------------------- | Etotal =-10012.667 grad(E)=15.501 E(BOND)=461.887 E(ANGL)=159.335 | | E(DIHE)=678.800 E(IMPR)=33.128 E(VDW )=985.750 E(ELEC)=-12361.571 | | E(HARM)=0.000 E(CDIH)=0.487 E(NCS )=0.000 E(NOE )=29.517 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0000 ----------------------- | Etotal =-10012.642 grad(E)=15.501 E(BOND)=461.905 E(ANGL)=159.336 | | E(DIHE)=678.801 E(IMPR)=33.128 E(VDW )=985.753 E(ELEC)=-12361.570 | | E(HARM)=0.000 E(CDIH)=0.487 E(NCS )=0.000 E(NOE )=29.517 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= 0.0000 ----------------------- | Etotal =-10045.636 grad(E)=15.441 E(BOND)=461.905 E(ANGL)=159.336 | | E(DIHE)=678.801 E(IMPR)=0.133 E(VDW )=985.753 E(ELEC)=-12361.570 | | E(HARM)=0.000 E(CDIH)=0.487 E(NCS )=0.000 E(NOE )=29.517 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0000 ----------------------- | Etotal =-10012.642 grad(E)=15.501 E(BOND)=461.905 E(ANGL)=159.336 | | E(DIHE)=678.801 E(IMPR)=33.128 E(VDW )=985.753 E(ELEC)=-12361.570 | | E(HARM)=0.000 E(CDIH)=0.487 E(NCS )=0.000 E(NOE )=29.517 | | E(COUP)=0.000 E(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 =-10045.636 grad(E)=15.441 E(BOND)=461.905 E(ANGL)=159.336 | | E(DIHE)=678.801 E(IMPR)=0.133 E(VDW )=985.753 E(ELEC)=-12361.570 | | E(HARM)=0.000 E(CDIH)=0.487 E(NCS )=0.000 E(NOE )=29.517 | | E(COUP)=0.000 E(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 =-10012.642 grad(E)=15.501 E(BOND)=461.905 E(ANGL)=159.336 | | E(DIHE)=678.801 E(IMPR)=33.128 E(VDW )=985.753 E(ELEC)=-12361.570 | | E(HARM)=0.000 E(CDIH)=0.487 E(NCS )=0.000 E(NOE )=29.517 | | E(COUP)=0.000 E(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 =-10045.636 grad(E)=15.441 E(BOND)=461.905 E(ANGL)=159.336 | | E(DIHE)=678.801 E(IMPR)=0.133 E(VDW )=985.753 E(ELEC)=-12361.570 | | E(HARM)=0.000 E(CDIH)=0.487 E(NCS )=0.000 E(NOE )=29.517 | | E(COUP)=0.000 E(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 =-10045.636 grad(E)=15.441 E(BOND)=461.905 E(ANGL)=159.336 | | E(DIHE)=678.801 E(IMPR)=0.133 E(VDW )=985.753 E(ELEC)=-12361.570 | | E(HARM)=0.000 E(CDIH)=0.487 E(NCS )=0.000 E(NOE )=29.517 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= 0.0000 ----------------------- | Etotal =-10012.642 grad(E)=15.501 E(BOND)=461.905 E(ANGL)=159.336 | | E(DIHE)=678.801 E(IMPR)=33.128 E(VDW )=985.753 E(ELEC)=-12361.570 | | E(HARM)=0.000 E(CDIH)=0.487 E(NCS )=0.000 E(NOE )=29.517 | | E(COUP)=0.000 E(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 =-10045.636 grad(E)=15.441 E(BOND)=461.905 E(ANGL)=159.336 | | E(DIHE)=678.801 E(IMPR)=0.133 E(VDW )=985.753 E(ELEC)=-12361.570 | | E(HARM)=0.000 E(CDIH)=0.487 E(NCS )=0.000 E(NOE )=29.517 | | E(COUP)=0.000 E(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 =-10012.642 grad(E)=15.501 E(BOND)=461.905 E(ANGL)=159.336 | | E(DIHE)=678.801 E(IMPR)=33.128 E(VDW )=985.753 E(ELEC)=-12361.570 | | E(HARM)=0.000 E(CDIH)=0.487 E(NCS )=0.000 E(NOE )=29.517 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 15 ------ stepsize= 0.0000 ----------------------- | Etotal =-10045.636 grad(E)=15.441 E(BOND)=461.905 E(ANGL)=159.336 | | E(DIHE)=678.801 E(IMPR)=0.133 E(VDW )=985.753 E(ELEC)=-12361.570 | | E(HARM)=0.000 E(CDIH)=0.487 E(NCS )=0.000 E(NOE )=29.517 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 16 ------ stepsize= 0.0000 ----------------------- | Etotal =-10012.642 grad(E)=15.501 E(BOND)=461.905 E(ANGL)=159.336 | | E(DIHE)=678.801 E(IMPR)=33.128 E(VDW )=985.753 E(ELEC)=-12361.570 | | E(HARM)=0.000 E(CDIH)=0.487 E(NCS )=0.000 E(NOE )=29.517 | | E(COUP)=0.000 E(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 =-10045.636 grad(E)=15.441 E(BOND)=461.905 E(ANGL)=159.336 | | E(DIHE)=678.801 E(IMPR)=0.133 E(VDW )=985.753 E(ELEC)=-12361.570 | | E(HARM)=0.000 E(CDIH)=0.487 E(NCS )=0.000 E(NOE )=29.517 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 18 ------ stepsize= 0.0000 ----------------------- | Etotal =-10045.636 grad(E)=15.441 E(BOND)=461.905 E(ANGL)=159.336 | | E(DIHE)=678.801 E(IMPR)=0.133 E(VDW )=985.753 E(ELEC)=-12361.570 | | E(HARM)=0.000 E(CDIH)=0.487 E(NCS )=0.000 E(NOE )=29.517 | | E(COUP)=0.000 E(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 =-10045.636 grad(E)=15.441 E(BOND)=461.905 E(ANGL)=159.336 | | E(DIHE)=678.801 E(IMPR)=0.133 E(VDW )=985.753 E(ELEC)=-12361.570 | | E(HARM)=0.000 E(CDIH)=0.487 E(NCS )=0.000 E(NOE )=29.517 | | E(COUP)=0.000 E(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 =-10045.636 grad(E)=15.441 E(BOND)=461.905 E(ANGL)=159.336 | | E(DIHE)=678.801 E(IMPR)=0.133 E(VDW )=985.753 E(ELEC)=-12361.570 | | E(HARM)=0.000 E(CDIH)=0.487 E(NCS )=0.000 E(NOE )=29.517 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 21 ------ stepsize= 0.0000 ----------------------- | Etotal =-10012.642 grad(E)=15.501 E(BOND)=461.905 E(ANGL)=159.336 | | E(DIHE)=678.801 E(IMPR)=33.128 E(VDW )=985.753 E(ELEC)=-12361.570 | | E(HARM)=0.000 E(CDIH)=0.487 E(NCS )=0.000 E(NOE )=29.517 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- %POWELL-ERR: Line search abandoned POWELL: Current coordinates set to last minimum X-PLOR> vector do (refx=x) (not resname ANI) SELRPN: 4067 atoms have been selected out of 4067 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4067 atoms have been selected out of 4067 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4067 atoms have been selected out of 4067 X-PLOR> X-PLOR> vector do (mass =50) (all) SELRPN: 4067 atoms have been selected out of 4067 X-PLOR> vector do (mass=1000) (resname ani) SELRPN: 0 atoms have been selected out of 4067 X-PLOR> vector do (fbeta = 0) (all) SELRPN: 4067 atoms have been selected out of 4067 X-PLOR> vector do (fbeta = 20. {1/ps} ) (not resn ani) SELRPN: 4067 atoms have been selected out of 4067 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 = $kharm) (not name h* and not resname ANI) SELRPN: 1589 atoms have been selected out of 4067 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4067 atoms have been selected out of 4067 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4067 atoms have been selected out of 4067 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4067 atoms have been selected out of 4067 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= 12201 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 23.01922 -2.90967 4.39460 velocity [A/ps] : -0.01291 0.00310 -0.00524 ang. mom. [amu A/ps] : -3740.40941 -50471.12944 42494.51920 kin. ener. [Kcal/mol] : 0.04950 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 23.01922 -2.90967 4.39460 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)=-8859.400 E(kin)=1186.237 temperature=97.851 | | Etotal =-10045.636 grad(E)=15.441 E(BOND)=461.905 E(ANGL)=159.336 | | E(DIHE)=678.801 E(IMPR)=0.133 E(VDW )=985.753 E(ELEC)=-12361.570 | | E(HARM)=0.000 E(CDIH)=0.487 E(NCS )=0.000 E(NOE )=29.517 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 398477 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 398483 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 398519 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 398532 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-8959.487 E(kin)=1292.903 temperature=106.650 | | Etotal =-10252.390 grad(E)=14.860 E(BOND)=595.563 E(ANGL)=398.110 | | E(DIHE)=650.749 E(IMPR)=53.166 E(VDW )=637.399 E(ELEC)=-13131.994 | | E(HARM)=524.163 E(CDIH)=2.684 E(NCS )=0.000 E(NOE )=17.770 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8798.311 E(kin)=1253.883 temperature=103.431 | | Etotal =-10052.194 grad(E)=15.334 E(BOND)=552.229 E(ANGL)=354.693 | | E(DIHE)=659.336 E(IMPR)=61.184 E(VDW )=640.157 E(ELEC)=-12835.119 | | E(HARM)=491.747 E(CDIH)=2.367 E(NCS )=0.000 E(NOE )=21.214 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=61.800 E(kin)=75.415 temperature=6.221 | | Etotal =110.099 grad(E)=1.219 E(BOND)=59.857 E(ANGL)=64.271 | | E(DIHE)=8.551 E(IMPR)=16.013 E(VDW )=104.602 E(ELEC)=210.586 | | E(HARM)=222.128 E(CDIH)=0.990 E(NCS )=0.000 E(NOE )=6.433 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 398841 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 399157 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 399285 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 399485 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-9234.184 E(kin)=1216.925 temperature=100.383 | | Etotal =-10451.109 grad(E)=15.404 E(BOND)=573.002 E(ANGL)=428.455 | | E(DIHE)=642.532 E(IMPR)=70.716 E(VDW )=640.238 E(ELEC)=-13417.305 | | E(HARM)=586.027 E(CDIH)=4.270 E(NCS )=0.000 E(NOE )=20.957 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9124.223 E(kin)=1256.940 temperature=103.683 | | Etotal =-10381.163 grad(E)=14.491 E(BOND)=544.403 E(ANGL)=413.074 | | E(DIHE)=647.719 E(IMPR)=69.316 E(VDW )=646.380 E(ELEC)=-13310.100 | | E(HARM)=578.229 E(CDIH)=3.632 E(NCS )=0.000 E(NOE )=26.184 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=70.932 E(kin)=49.306 temperature=4.067 | | Etotal =73.373 grad(E)=1.028 E(BOND)=58.989 E(ANGL)=26.058 | | E(DIHE)=2.687 E(IMPR)=5.085 E(VDW )=17.524 E(ELEC)=72.073 | | E(HARM)=17.327 E(CDIH)=0.849 E(NCS )=0.000 E(NOE )=7.530 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-8961.267 E(kin)=1255.412 temperature=103.557 | | Etotal =-10216.678 grad(E)=14.913 E(BOND)=548.316 E(ANGL)=383.883 | | E(DIHE)=653.527 E(IMPR)=65.250 E(VDW )=643.268 E(ELEC)=-13072.610 | | E(HARM)=534.988 E(CDIH)=2.999 E(NCS )=0.000 E(NOE )=23.699 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=176.011 E(kin)=63.730 temperature=5.257 | | Etotal =189.230 grad(E)=1.204 E(BOND)=59.554 E(ANGL)=57.070 | | E(DIHE)=8.597 E(IMPR)=12.556 E(VDW )=75.060 E(ELEC)=284.907 | | E(HARM)=163.372 E(CDIH)=1.118 E(NCS )=0.000 E(NOE )=7.431 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 399486 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 399348 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 399135 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-9283.146 E(kin)=1214.330 temperature=100.169 | | Etotal =-10497.477 grad(E)=13.754 E(BOND)=482.515 E(ANGL)=375.810 | | E(DIHE)=638.993 E(IMPR)=67.622 E(VDW )=623.276 E(ELEC)=-13255.101 | | E(HARM)=542.600 E(CDIH)=2.361 E(NCS )=0.000 E(NOE )=24.447 | | 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)=-9277.237 E(kin)=1219.334 temperature=100.581 | | Etotal =-10496.571 grad(E)=13.969 E(BOND)=517.727 E(ANGL)=390.019 | | E(DIHE)=637.414 E(IMPR)=74.453 E(VDW )=633.040 E(ELEC)=-13308.674 | | E(HARM)=531.777 E(CDIH)=2.451 E(NCS )=0.000 E(NOE )=25.221 | | 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)=14.164 E(kin)=39.473 temperature=3.256 | | Etotal =37.603 grad(E)=0.856 E(BOND)=46.393 E(ANGL)=23.786 | | E(DIHE)=2.142 E(IMPR)=9.154 E(VDW )=16.372 E(ELEC)=50.179 | | E(HARM)=27.630 E(CDIH)=0.822 E(NCS )=0.000 E(NOE )=5.268 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-9066.590 E(kin)=1243.386 temperature=102.565 | | Etotal =-10309.976 grad(E)=14.598 E(BOND)=538.120 E(ANGL)=385.929 | | E(DIHE)=648.156 E(IMPR)=68.318 E(VDW )=639.859 E(ELEC)=-13151.298 | | E(HARM)=533.918 E(CDIH)=2.817 E(NCS )=0.000 E(NOE )=24.206 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=207.138 E(kin)=59.298 temperature=4.891 | | Etotal =204.333 grad(E)=1.187 E(BOND)=57.357 E(ANGL)=48.665 | | E(DIHE)=10.416 E(IMPR)=12.323 E(VDW )=62.198 E(ELEC)=259.495 | | E(HARM)=134.351 E(CDIH)=1.061 E(NCS )=0.000 E(NOE )=6.825 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 399216 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 399284 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 399425 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-9292.818 E(kin)=1178.601 temperature=97.221 | | Etotal =-10471.420 grad(E)=14.264 E(BOND)=517.298 E(ANGL)=401.108 | | E(DIHE)=649.781 E(IMPR)=59.429 E(VDW )=655.595 E(ELEC)=-13307.356 | | E(HARM)=528.232 E(CDIH)=3.842 E(NCS )=0.000 E(NOE )=20.652 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9289.633 E(kin)=1213.813 temperature=100.126 | | Etotal =-10503.446 grad(E)=13.971 E(BOND)=508.047 E(ANGL)=372.755 | | E(DIHE)=647.945 E(IMPR)=62.447 E(VDW )=639.341 E(ELEC)=-13295.807 | | E(HARM)=534.621 E(CDIH)=2.381 E(NCS )=0.000 E(NOE )=24.823 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=5.021 E(kin)=26.480 temperature=2.184 | | Etotal =25.610 grad(E)=0.571 E(BOND)=48.006 E(ANGL)=14.130 | | E(DIHE)=5.899 E(IMPR)=2.268 E(VDW )=8.445 E(ELEC)=38.410 | | E(HARM)=9.149 E(CDIH)=0.835 E(NCS )=0.000 E(NOE )=1.078 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-9122.351 E(kin)=1235.992 temperature=101.956 | | Etotal =-10358.343 grad(E)=14.441 E(BOND)=530.602 E(ANGL)=382.635 | | E(DIHE)=648.103 E(IMPR)=66.850 E(VDW )=639.729 E(ELEC)=-13187.425 | | E(HARM)=534.094 E(CDIH)=2.708 E(NCS )=0.000 E(NOE )=24.360 | | 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 200 steps ----------------------- | E(kin)+E(total)=203.749 E(kin)=54.557 temperature=4.500 | | Etotal =196.205 grad(E)=1.101 E(BOND)=56.684 E(ANGL)=43.112 | | E(DIHE)=9.491 E(IMPR)=11.029 E(VDW )=54.031 E(ELEC)=234.068 | | E(HARM)=116.442 E(CDIH)=1.027 E(NCS )=0.000 E(NOE )=5.941 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 23.02386 -2.91288 4.39330 velocity [A/ps] : 0.02161 0.02524 0.00330 ang. mom. [amu A/ps] : -64910.62507 56020.70660 -44270.33859 kin. ener. [Kcal/mol] : 0.27095 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: 4067 atoms have been selected out of 4067 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4067 atoms have been selected out of 4067 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4067 atoms have been selected out of 4067 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 = $kharm) (not name h* and not resname ANI) SELRPN: 1589 atoms have been selected out of 4067 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4067 atoms have been selected out of 4067 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4067 atoms have been selected out of 4067 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4067 atoms have been selected out of 4067 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= 12201 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 23.02386 -2.91288 4.39330 velocity [A/ps] : -0.02211 0.04258 0.01135 ang. mom. [amu A/ps] : 22521.36637 -8826.32024 9976.92116 kin. ener. [Kcal/mol] : 0.59076 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 23.02386 -2.91288 4.39330 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)=-8530.111 E(kin)=2469.541 temperature=203.709 | | Etotal =-10999.651 grad(E)=14.127 E(BOND)=517.298 E(ANGL)=401.108 | | E(DIHE)=649.781 E(IMPR)=59.429 E(VDW )=655.595 E(ELEC)=-13307.356 | | E(HARM)=0.000 E(CDIH)=3.842 E(NCS )=0.000 E(NOE )=20.652 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 399246 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 399299 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-7079.499 E(kin)=2247.026 temperature=185.354 | | Etotal =-9326.525 grad(E)=23.373 E(BOND)=1093.941 E(ANGL)=714.362 | | E(DIHE)=630.722 E(IMPR)=75.943 E(VDW )=554.138 E(ELEC)=-13253.357 | | E(HARM)=830.268 E(CDIH)=3.008 E(NCS )=0.000 E(NOE )=24.449 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7652.207 E(kin)=2187.296 temperature=180.427 | | Etotal =-9839.503 grad(E)=20.902 E(BOND)=846.874 E(ANGL)=615.647 | | E(DIHE)=638.483 E(IMPR)=70.347 E(VDW )=604.958 E(ELEC)=-13322.895 | | E(HARM)=678.707 E(CDIH)=4.692 E(NCS )=0.000 E(NOE )=23.685 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=474.836 E(kin)=153.853 temperature=12.691 | | Etotal =406.102 grad(E)=1.954 E(BOND)=101.685 E(ANGL)=79.046 | | E(DIHE)=7.674 E(IMPR)=6.179 E(VDW )=29.883 E(ELEC)=63.318 | | E(HARM)=312.193 E(CDIH)=2.387 E(NCS )=0.000 E(NOE )=4.138 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 399543 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 399899 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-7174.835 E(kin)=2379.525 temperature=196.284 | | Etotal =-9554.360 grad(E)=23.438 E(BOND)=901.885 E(ANGL)=754.828 | | E(DIHE)=635.658 E(IMPR)=76.528 E(VDW )=663.763 E(ELEC)=-13424.459 | | E(HARM)=811.662 E(CDIH)=4.719 E(NCS )=0.000 E(NOE )=21.056 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7123.023 E(kin)=2445.282 temperature=201.708 | | Etotal =-9568.305 grad(E)=22.157 E(BOND)=910.049 E(ANGL)=690.016 | | E(DIHE)=631.091 E(IMPR)=76.642 E(VDW )=590.206 E(ELEC)=-13281.275 | | E(HARM)=786.140 E(CDIH)=5.588 E(NCS )=0.000 E(NOE )=23.238 | | 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)=44.601 E(kin)=109.833 temperature=9.060 | | Etotal =112.863 grad(E)=1.441 E(BOND)=82.316 E(ANGL)=59.735 | | E(DIHE)=2.966 E(IMPR)=3.466 E(VDW )=38.321 E(ELEC)=87.105 | | E(HARM)=14.655 E(CDIH)=1.777 E(NCS )=0.000 E(NOE )=1.971 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-7387.615 E(kin)=2316.289 temperature=191.068 | | Etotal =-9703.904 grad(E)=21.530 E(BOND)=878.461 E(ANGL)=652.832 | | E(DIHE)=634.787 E(IMPR)=73.495 E(VDW )=597.582 E(ELEC)=-13302.085 | | E(HARM)=732.424 E(CDIH)=5.140 E(NCS )=0.000 E(NOE )=23.461 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=428.647 E(kin)=185.759 temperature=15.323 | | Etotal =327.438 grad(E)=1.828 E(BOND)=97.753 E(ANGL)=79.316 | | E(DIHE)=6.892 E(IMPR)=5.917 E(VDW )=35.144 E(ELEC)=78.939 | | E(HARM)=227.431 E(CDIH)=2.151 E(NCS )=0.000 E(NOE )=3.248 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 399732 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 399265 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-7162.851 E(kin)=2505.867 temperature=206.706 | | Etotal =-9668.718 grad(E)=21.451 E(BOND)=854.958 E(ANGL)=628.779 | | E(DIHE)=647.766 E(IMPR)=59.879 E(VDW )=599.146 E(ELEC)=-13198.555 | | E(HARM)=714.033 E(CDIH)=3.855 E(NCS )=0.000 E(NOE )=21.420 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7154.190 E(kin)=2425.694 temperature=200.093 | | Etotal =-9579.885 grad(E)=22.058 E(BOND)=907.727 E(ANGL)=685.559 | | E(DIHE)=636.002 E(IMPR)=70.819 E(VDW )=635.561 E(ELEC)=-13278.602 | | E(HARM)=733.563 E(CDIH)=6.029 E(NCS )=0.000 E(NOE )=23.459 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=15.587 E(kin)=96.142 temperature=7.931 | | Etotal =93.487 grad(E)=1.286 E(BOND)=81.041 E(ANGL)=47.021 | | E(DIHE)=5.400 E(IMPR)=4.021 E(VDW )=23.830 E(ELEC)=56.585 | | E(HARM)=33.145 E(CDIH)=1.602 E(NCS )=0.000 E(NOE )=4.829 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-7309.807 E(kin)=2352.757 temperature=194.076 | | Etotal =-9662.564 grad(E)=21.706 E(BOND)=888.217 E(ANGL)=663.741 | | E(DIHE)=635.192 E(IMPR)=72.603 E(VDW )=610.242 E(ELEC)=-13294.258 | | E(HARM)=732.803 E(CDIH)=5.436 E(NCS )=0.000 E(NOE )=23.461 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=366.990 E(kin)=169.544 temperature=13.985 | | Etotal =278.941 grad(E)=1.685 E(BOND)=93.541 E(ANGL)=71.896 | | E(DIHE)=6.459 E(IMPR)=5.506 E(VDW )=36.513 E(ELEC)=73.103 | | E(HARM)=186.681 E(CDIH)=2.029 E(NCS )=0.000 E(NOE )=3.848 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 399149 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 399066 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 399166 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-7166.366 E(kin)=2375.415 temperature=195.945 | | Etotal =-9541.780 grad(E)=22.332 E(BOND)=912.556 E(ANGL)=633.460 | | E(DIHE)=648.418 E(IMPR)=72.347 E(VDW )=685.465 E(ELEC)=-13223.063 | | E(HARM)=690.188 E(CDIH)=5.956 E(NCS )=0.000 E(NOE )=32.893 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7159.641 E(kin)=2423.570 temperature=199.917 | | Etotal =-9583.212 grad(E)=22.067 E(BOND)=898.037 E(ANGL)=672.532 | | E(DIHE)=646.624 E(IMPR)=68.130 E(VDW )=590.431 E(ELEC)=-13237.471 | | E(HARM)=747.082 E(CDIH)=5.052 E(NCS )=0.000 E(NOE )=26.371 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=14.066 E(kin)=63.781 temperature=5.261 | | Etotal =61.574 grad(E)=0.723 E(BOND)=63.084 E(ANGL)=38.285 | | E(DIHE)=5.358 E(IMPR)=4.878 E(VDW )=37.084 E(ELEC)=38.504 | | E(HARM)=25.353 E(CDIH)=1.580 E(NCS )=0.000 E(NOE )=3.374 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-7272.265 E(kin)=2370.461 temperature=195.536 | | Etotal =-9642.726 grad(E)=21.796 E(BOND)=890.672 E(ANGL)=665.938 | | E(DIHE)=638.050 E(IMPR)=71.485 E(VDW )=605.289 E(ELEC)=-13280.061 | | E(HARM)=736.373 E(CDIH)=5.340 E(NCS )=0.000 E(NOE )=24.188 | | 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 200 steps ----------------------- | E(kin)+E(total)=324.482 E(kin)=153.350 temperature=12.650 | | Etotal =245.936 grad(E)=1.512 E(BOND)=87.037 E(ANGL)=65.251 | | E(DIHE)=7.936 E(IMPR)=5.695 E(VDW )=37.647 E(ELEC)=70.592 | | E(HARM)=162.285 E(CDIH)=1.934 E(NCS )=0.000 E(NOE )=3.942 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 23.02098 -2.90819 4.39572 velocity [A/ps] : 0.07396 -0.00758 0.03293 ang. mom. [amu A/ps] : -1358.34998-136916.38192 97235.80619 kin. ener. [Kcal/mol] : 1.60675 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: 4067 atoms have been selected out of 4067 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4067 atoms have been selected out of 4067 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4067 atoms have been selected out of 4067 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 = $kharm) (not name h* and not resname ANI) SELRPN: 1589 atoms have been selected out of 4067 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4067 atoms have been selected out of 4067 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4067 atoms have been selected out of 4067 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4067 atoms have been selected out of 4067 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= 12201 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 23.02098 -2.90819 4.39572 velocity [A/ps] : 0.03077 0.00191 -0.03132 ang. mom. [amu A/ps] : -95129.36906 -44524.17609 -73088.79173 kin. ener. [Kcal/mol] : 0.46934 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 23.02098 -2.90819 4.39572 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)=-6499.484 E(kin)=3732.484 temperature=307.888 | | Etotal =-10231.969 grad(E)=21.931 E(BOND)=912.556 E(ANGL)=633.460 | | E(DIHE)=648.418 E(IMPR)=72.347 E(VDW )=685.465 E(ELEC)=-13223.063 | | E(HARM)=0.000 E(CDIH)=5.956 E(NCS )=0.000 E(NOE )=32.893 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 399263 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 399459 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-4762.538 E(kin)=3577.925 temperature=295.139 | | Etotal =-8340.463 grad(E)=29.003 E(BOND)=1412.572 E(ANGL)=967.631 | | E(DIHE)=629.646 E(IMPR)=89.586 E(VDW )=527.174 E(ELEC)=-13115.849 | | E(HARM)=1104.210 E(CDIH)=11.250 E(NCS )=0.000 E(NOE )=33.318 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5476.206 E(kin)=3353.041 temperature=276.588 | | Etotal =-8829.247 grad(E)=27.126 E(BOND)=1237.115 E(ANGL)=905.973 | | E(DIHE)=637.737 E(IMPR)=81.082 E(VDW )=603.656 E(ELEC)=-13221.313 | | E(HARM)=890.503 E(CDIH)=6.417 E(NCS )=0.000 E(NOE )=29.584 | | 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 50 steps ----------------------- | E(kin)+E(total)=597.979 E(kin)=176.655 temperature=14.572 | | Etotal =525.758 grad(E)=1.704 E(BOND)=100.005 E(ANGL)=92.772 | | E(DIHE)=4.928 E(IMPR)=5.748 E(VDW )=66.902 E(ELEC)=81.334 | | E(HARM)=397.747 E(CDIH)=2.131 E(NCS )=0.000 E(NOE )=2.790 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 399957 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 400153 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 400020 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-4805.307 E(kin)=3537.418 temperature=291.797 | | Etotal =-8342.725 grad(E)=29.783 E(BOND)=1386.242 E(ANGL)=1064.314 | | E(DIHE)=637.523 E(IMPR)=88.548 E(VDW )=739.162 E(ELEC)=-13366.903 | | E(HARM)=1079.197 E(CDIH)=5.942 E(NCS )=0.000 E(NOE )=23.249 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4789.843 E(kin)=3644.034 temperature=300.592 | | Etotal =-8433.878 grad(E)=28.565 E(BOND)=1340.684 E(ANGL)=991.517 | | E(DIHE)=630.555 E(IMPR)=87.148 E(VDW )=633.170 E(ELEC)=-13187.211 | | E(HARM)=1028.780 E(CDIH)=7.070 E(NCS )=0.000 E(NOE )=34.407 | | 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)=22.889 E(kin)=84.365 temperature=6.959 | | Etotal =83.607 grad(E)=0.917 E(BOND)=68.933 E(ANGL)=57.508 | | E(DIHE)=3.038 E(IMPR)=0.793 E(VDW )=58.334 E(ELEC)=84.062 | | E(HARM)=20.541 E(CDIH)=2.142 E(NCS )=0.000 E(NOE )=4.414 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-5133.025 E(kin)=3498.538 temperature=288.590 | | Etotal =-8631.563 grad(E)=27.845 E(BOND)=1288.899 E(ANGL)=948.745 | | E(DIHE)=634.146 E(IMPR)=84.115 E(VDW )=618.413 E(ELEC)=-13204.262 | | E(HARM)=959.642 E(CDIH)=6.744 E(NCS )=0.000 E(NOE )=31.996 | | 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 100 steps ----------------------- | E(kin)+E(total)=544.816 E(kin)=200.827 temperature=16.566 | | Etotal =425.188 grad(E)=1.546 E(BOND)=100.290 E(ANGL)=88.240 | | E(DIHE)=5.446 E(IMPR)=5.102 E(VDW )=64.476 E(ELEC)=84.449 | | E(HARM)=289.987 E(CDIH)=2.161 E(NCS )=0.000 E(NOE )=4.410 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 399779 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 399656 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-4793.199 E(kin)=3660.491 temperature=301.949 | | Etotal =-8453.690 grad(E)=28.154 E(BOND)=1320.901 E(ANGL)=956.074 | | E(DIHE)=647.122 E(IMPR)=83.707 E(VDW )=573.814 E(ELEC)=-13056.590 | | E(HARM)=987.818 E(CDIH)=5.525 E(NCS )=0.000 E(NOE )=27.941 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4815.745 E(kin)=3636.563 temperature=299.976 | | Etotal =-8452.308 grad(E)=28.417 E(BOND)=1326.184 E(ANGL)=983.043 | | E(DIHE)=638.702 E(IMPR)=83.242 E(VDW )=638.984 E(ELEC)=-13165.926 | | E(HARM)=1009.989 E(CDIH)=6.472 E(NCS )=0.000 E(NOE )=27.001 | | 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)=25.094 E(kin)=78.854 temperature=6.505 | | Etotal =80.794 grad(E)=0.925 E(BOND)=54.013 E(ANGL)=52.068 | | E(DIHE)=5.596 E(IMPR)=2.676 E(VDW )=62.860 E(ELEC)=113.036 | | E(HARM)=29.531 E(CDIH)=1.728 E(NCS )=0.000 E(NOE )=4.579 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-5027.265 E(kin)=3544.546 temperature=292.385 | | Etotal =-8571.811 grad(E)=28.036 E(BOND)=1301.328 E(ANGL)=960.178 | | E(DIHE)=635.664 E(IMPR)=83.824 E(VDW )=625.270 E(ELEC)=-13191.483 | | E(HARM)=976.424 E(CDIH)=6.653 E(NCS )=0.000 E(NOE )=30.331 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=469.535 E(kin)=182.192 temperature=15.029 | | Etotal =360.333 grad(E)=1.397 E(BOND)=89.369 E(ANGL)=79.725 | | E(DIHE)=5.901 E(IMPR)=4.462 E(VDW )=64.673 E(ELEC)=96.644 | | E(HARM)=238.570 E(CDIH)=2.031 E(NCS )=0.000 E(NOE )=5.050 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 399409 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 399548 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 399868 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-4904.305 E(kin)=3694.404 temperature=304.747 | | Etotal =-8598.709 grad(E)=27.976 E(BOND)=1313.659 E(ANGL)=896.854 | | E(DIHE)=657.580 E(IMPR)=74.874 E(VDW )=664.066 E(ELEC)=-13138.447 | | E(HARM)=901.481 E(CDIH)=6.772 E(NCS )=0.000 E(NOE )=24.451 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4831.178 E(kin)=3657.300 temperature=301.686 | | Etotal =-8488.478 grad(E)=28.383 E(BOND)=1323.838 E(ANGL)=960.013 | | E(DIHE)=651.103 E(IMPR)=80.430 E(VDW )=611.328 E(ELEC)=-13164.222 | | E(HARM)=1014.150 E(CDIH)=7.464 E(NCS )=0.000 E(NOE )=27.418 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=30.816 E(kin)=50.393 temperature=4.157 | | Etotal =63.980 grad(E)=0.608 E(BOND)=61.076 E(ANGL)=33.020 | | E(DIHE)=4.586 E(IMPR)=3.058 E(VDW )=23.918 E(ELEC)=66.403 | | E(HARM)=49.828 E(CDIH)=3.240 E(NCS )=0.000 E(NOE )=3.425 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-4978.243 E(kin)=3572.735 temperature=294.711 | | Etotal =-8550.978 grad(E)=28.123 E(BOND)=1306.955 E(ANGL)=960.137 | | E(DIHE)=639.524 E(IMPR)=82.976 E(VDW )=621.785 E(ELEC)=-13184.668 | | E(HARM)=985.856 E(CDIH)=6.856 E(NCS )=0.000 E(NOE )=29.603 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=415.685 E(kin)=167.075 temperature=13.782 | | Etotal =315.761 grad(E)=1.257 E(BOND)=83.771 E(ANGL)=70.990 | | E(DIHE)=8.722 E(IMPR)=4.408 E(VDW )=57.588 E(ELEC)=90.811 | | E(HARM)=208.744 E(CDIH)=2.417 E(NCS )=0.000 E(NOE )=4.863 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 23.02117 -2.91274 4.39393 velocity [A/ps] : -0.02526 0.03649 0.04912 ang. mom. [amu A/ps] : 169941.35097 -4576.75234-104037.22603 kin. ener. [Kcal/mol] : 1.06477 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: 4067 atoms have been selected out of 4067 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4067 atoms have been selected out of 4067 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4067 atoms have been selected out of 4067 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 = $kharm) (not name h* and not resname ANI) SELRPN: 1589 atoms have been selected out of 4067 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4067 atoms have been selected out of 4067 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4067 atoms have been selected out of 4067 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4067 atoms have been selected out of 4067 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= 12201 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 23.02117 -2.91274 4.39393 velocity [A/ps] : 0.00215 -0.01380 0.03407 ang. mom. [amu A/ps] : 193732.09723 -82538.45954 66542.53113 kin. ener. [Kcal/mol] : 0.32953 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 23.02117 -2.91274 4.39393 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)=-4632.337 E(kin)=4867.854 temperature=401.543 | | Etotal =-9500.191 grad(E)=27.534 E(BOND)=1313.659 E(ANGL)=896.854 | | E(DIHE)=657.580 E(IMPR)=74.874 E(VDW )=664.066 E(ELEC)=-13138.447 | | E(HARM)=0.000 E(CDIH)=6.772 E(NCS )=0.000 E(NOE )=24.451 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 399925 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 400182 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-2244.711 E(kin)=4727.064 temperature=389.930 | | Etotal =-6971.776 grad(E)=34.894 E(BOND)=1861.368 E(ANGL)=1351.784 | | E(DIHE)=653.283 E(IMPR)=97.465 E(VDW )=546.025 E(ELEC)=-12983.967 | | E(HARM)=1452.154 E(CDIH)=9.555 E(NCS )=0.000 E(NOE )=40.559 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3279.412 E(kin)=4458.000 temperature=367.735 | | Etotal =-7737.411 grad(E)=32.331 E(BOND)=1640.200 E(ANGL)=1188.548 | | E(DIHE)=653.177 E(IMPR)=85.755 E(VDW )=637.289 E(ELEC)=-13113.846 | | E(HARM)=1126.250 E(CDIH)=7.971 E(NCS )=0.000 E(NOE )=37.244 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=803.402 E(kin)=197.876 temperature=16.323 | | Etotal =722.855 grad(E)=1.805 E(BOND)=129.722 E(ANGL)=110.919 | | E(DIHE)=5.719 E(IMPR)=4.782 E(VDW )=64.827 E(ELEC)=108.222 | | E(HARM)=511.042 E(CDIH)=2.580 E(NCS )=0.000 E(NOE )=5.374 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 400409 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 400094 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 400158 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-2424.083 E(kin)=4806.326 temperature=396.468 | | Etotal =-7230.410 grad(E)=34.525 E(BOND)=1812.227 E(ANGL)=1340.097 | | E(DIHE)=637.933 E(IMPR)=101.311 E(VDW )=673.264 E(ELEC)=-13133.165 | | E(HARM)=1285.639 E(CDIH)=7.732 E(NCS )=0.000 E(NOE )=44.551 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2374.891 E(kin)=4881.334 temperature=402.655 | | Etotal =-7256.225 grad(E)=33.937 E(BOND)=1769.725 E(ANGL)=1292.988 | | E(DIHE)=649.014 E(IMPR)=97.738 E(VDW )=596.630 E(ELEC)=-12964.190 | | E(HARM)=1258.567 E(CDIH)=9.224 E(NCS )=0.000 E(NOE )=34.079 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=72.399 E(kin)=82.939 temperature=6.842 | | Etotal =91.725 grad(E)=0.756 E(BOND)=70.816 E(ANGL)=54.400 | | E(DIHE)=5.461 E(IMPR)=4.033 E(VDW )=50.739 E(ELEC)=70.904 | | E(HARM)=58.779 E(CDIH)=3.685 E(NCS )=0.000 E(NOE )=3.625 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-2827.151 E(kin)=4669.667 temperature=385.195 | | Etotal =-7496.818 grad(E)=33.134 E(BOND)=1704.963 E(ANGL)=1240.768 | | E(DIHE)=651.096 E(IMPR)=91.747 E(VDW )=616.959 E(ELEC)=-13039.018 | | E(HARM)=1192.409 E(CDIH)=8.598 E(NCS )=0.000 E(NOE )=35.662 | | 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 100 steps ----------------------- | E(kin)+E(total)=727.934 E(kin)=260.422 temperature=21.482 | | Etotal =568.640 grad(E)=1.600 E(BOND)=122.945 E(ANGL)=101.775 | | E(DIHE)=5.966 E(IMPR)=7.447 E(VDW )=61.658 E(ELEC)=118.190 | | E(HARM)=369.711 E(CDIH)=3.242 E(NCS )=0.000 E(NOE )=4.849 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 400107 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 399972 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 399907 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-2437.892 E(kin)=4798.316 temperature=395.807 | | Etotal =-7236.208 grad(E)=34.251 E(BOND)=1802.600 E(ANGL)=1289.958 | | E(DIHE)=646.624 E(IMPR)=86.657 E(VDW )=574.235 E(ELEC)=-12908.630 | | E(HARM)=1221.611 E(CDIH)=13.605 E(NCS )=0.000 E(NOE )=37.132 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2434.811 E(kin)=4850.320 temperature=400.097 | | Etotal =-7285.132 grad(E)=33.839 E(BOND)=1761.324 E(ANGL)=1281.311 | | E(DIHE)=639.869 E(IMPR)=88.114 E(VDW )=623.125 E(ELEC)=-12989.578 | | E(HARM)=1268.050 E(CDIH)=6.412 E(NCS )=0.000 E(NOE )=36.242 | | 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)=14.451 E(kin)=62.102 temperature=5.123 | | Etotal =61.601 grad(E)=0.573 E(BOND)=60.013 E(ANGL)=48.566 | | E(DIHE)=5.248 E(IMPR)=5.110 E(VDW )=35.676 E(ELEC)=57.955 | | E(HARM)=18.358 E(CDIH)=1.757 E(NCS )=0.000 E(NOE )=8.678 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-2696.371 E(kin)=4729.885 temperature=390.162 | | Etotal =-7426.256 grad(E)=33.369 E(BOND)=1723.750 E(ANGL)=1254.282 | | E(DIHE)=647.353 E(IMPR)=90.536 E(VDW )=619.014 E(ELEC)=-13022.538 | | E(HARM)=1217.622 E(CDIH)=7.869 E(NCS )=0.000 E(NOE )=35.855 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=622.523 E(kin)=231.843 temperature=19.124 | | Etotal =476.225 grad(E)=1.388 E(BOND)=109.469 E(ANGL)=89.760 | | E(DIHE)=7.805 E(IMPR)=6.972 E(VDW )=54.472 E(ELEC)=104.763 | | E(HARM)=304.151 E(CDIH)=3.016 E(NCS )=0.000 E(NOE )=6.392 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 399952 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 399980 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 399905 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-2408.747 E(kin)=4926.952 temperature=406.418 | | Etotal =-7335.699 grad(E)=32.871 E(BOND)=1677.258 E(ANGL)=1199.025 | | E(DIHE)=661.801 E(IMPR)=94.011 E(VDW )=670.319 E(ELEC)=-12892.805 | | E(HARM)=1193.521 E(CDIH)=14.509 E(NCS )=0.000 E(NOE )=46.663 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2438.124 E(kin)=4846.353 temperature=399.770 | | Etotal =-7284.477 grad(E)=33.853 E(BOND)=1752.322 E(ANGL)=1274.080 | | E(DIHE)=652.242 E(IMPR)=89.680 E(VDW )=605.698 E(ELEC)=-12940.580 | | E(HARM)=1239.273 E(CDIH)=8.208 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=26.195 E(kin)=57.375 temperature=4.733 | | Etotal =61.987 grad(E)=0.526 E(BOND)=69.411 E(ANGL)=42.811 | | E(DIHE)=3.755 E(IMPR)=5.466 E(VDW )=22.143 E(ELEC)=51.053 | | E(HARM)=25.747 E(CDIH)=3.372 E(NCS )=0.000 E(NOE )=6.130 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-2631.809 E(kin)=4759.002 temperature=392.564 | | Etotal =-7390.811 grad(E)=33.490 E(BOND)=1730.893 E(ANGL)=1259.232 | | E(DIHE)=648.576 E(IMPR)=90.322 E(VDW )=615.685 E(ELEC)=-13002.049 | | E(HARM)=1223.035 E(CDIH)=7.954 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=550.752 E(kin)=208.997 temperature=17.240 | | Etotal =418.118 grad(E)=1.248 E(BOND)=101.711 E(ANGL)=81.082 | | E(DIHE)=7.328 E(IMPR)=6.638 E(VDW )=48.798 E(ELEC)=100.710 | | E(HARM)=263.884 E(CDIH)=3.112 E(NCS )=0.000 E(NOE )=6.351 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 23.02057 -2.91197 4.39764 velocity [A/ps] : 0.05805 0.00131 0.01447 ang. mom. [amu A/ps] : 20129.04378 -31001.96950-101378.84826 kin. ener. [Kcal/mol] : 0.87015 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: 4067 atoms have been selected out of 4067 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4067 atoms have been selected out of 4067 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4067 atoms have been selected out of 4067 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 = $kharm) (not name h* and not resname ANI) SELRPN: 1589 atoms have been selected out of 4067 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4067 atoms have been selected out of 4067 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4067 atoms have been selected out of 4067 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4067 atoms have been selected out of 4067 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= 12201 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 23.02057 -2.91197 4.39764 velocity [A/ps] : 0.01452 0.01800 0.02964 ang. mom. [amu A/ps] : 12882.90284 113308.80351 -19677.79526 kin. ener. [Kcal/mol] : 0.34351 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 23.02057 -2.91197 4.39764 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)=-2638.381 E(kin)=5890.840 temperature=485.928 | | Etotal =-8529.221 grad(E)=32.387 E(BOND)=1677.258 E(ANGL)=1199.025 | | E(DIHE)=661.801 E(IMPR)=94.011 E(VDW )=670.319 E(ELEC)=-12892.805 | | E(HARM)=0.000 E(CDIH)=14.509 E(NCS )=0.000 E(NOE )=46.663 | | 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 400013 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 400138 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 400172 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=72.144 E(kin)=5895.840 temperature=486.341 | | Etotal =-5823.695 grad(E)=38.368 E(BOND)=2218.264 E(ANGL)=1576.280 | | E(DIHE)=631.805 E(IMPR)=110.628 E(VDW )=493.358 E(ELEC)=-12640.661 | | E(HARM)=1724.130 E(CDIH)=4.922 E(NCS )=0.000 E(NOE )=57.579 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1075.348 E(kin)=5617.966 temperature=463.419 | | Etotal =-6693.315 grad(E)=36.322 E(BOND)=1984.504 E(ANGL)=1491.565 | | E(DIHE)=650.952 E(IMPR)=104.890 E(VDW )=619.880 E(ELEC)=-12869.875 | | E(HARM)=1277.206 E(CDIH)=11.076 E(NCS )=0.000 E(NOE )=36.485 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=912.582 E(kin)=209.755 temperature=17.302 | | Etotal =809.617 grad(E)=1.542 E(BOND)=146.041 E(ANGL)=124.146 | | E(DIHE)=11.167 E(IMPR)=5.815 E(VDW )=84.512 E(ELEC)=111.296 | | E(HARM)=593.172 E(CDIH)=4.383 E(NCS )=0.000 E(NOE )=6.970 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 400306 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 400425 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 400600 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=36.543 E(kin)=6074.239 temperature=501.057 | | Etotal =-6037.696 grad(E)=38.295 E(BOND)=2093.560 E(ANGL)=1677.483 | | E(DIHE)=636.532 E(IMPR)=103.263 E(VDW )=630.632 E(ELEC)=-12791.400 | | E(HARM)=1571.110 E(CDIH)=5.395 E(NCS )=0.000 E(NOE )=35.729 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=48.142 E(kin)=6072.168 temperature=500.886 | | Etotal =-6024.026 grad(E)=38.108 E(BOND)=2155.591 E(ANGL)=1611.060 | | E(DIHE)=631.590 E(IMPR)=109.887 E(VDW )=558.264 E(ELEC)=-12683.807 | | E(HARM)=1543.051 E(CDIH)=9.470 E(NCS )=0.000 E(NOE )=40.867 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=50.313 E(kin)=81.088 temperature=6.689 | | Etotal =89.980 grad(E)=0.604 E(BOND)=70.278 E(ANGL)=61.077 | | E(DIHE)=2.756 E(IMPR)=4.802 E(VDW )=42.945 E(ELEC)=64.383 | | E(HARM)=60.790 E(CDIH)=2.993 E(NCS )=0.000 E(NOE )=5.623 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-513.603 E(kin)=5845.067 temperature=482.153 | | Etotal =-6358.670 grad(E)=37.215 E(BOND)=2070.048 E(ANGL)=1551.313 | | E(DIHE)=641.271 E(IMPR)=107.388 E(VDW )=589.072 E(ELEC)=-12776.841 | | E(HARM)=1410.129 E(CDIH)=10.273 E(NCS )=0.000 E(NOE )=38.676 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=856.287 E(kin)=277.238 temperature=22.869 | | Etotal =666.164 grad(E)=1.472 E(BOND)=143.007 E(ANGL)=114.634 | | E(DIHE)=12.644 E(IMPR)=5.889 E(VDW )=73.773 E(ELEC)=130.082 | | E(HARM)=442.089 E(CDIH)=3.838 E(NCS )=0.000 E(NOE )=6.701 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 400812 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 400578 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 400416 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-6.489 E(kin)=6092.961 temperature=502.601 | | Etotal =-6099.450 grad(E)=38.009 E(BOND)=2133.503 E(ANGL)=1535.936 | | E(DIHE)=655.840 E(IMPR)=103.598 E(VDW )=556.288 E(ELEC)=-12617.218 | | E(HARM)=1479.878 E(CDIH)=8.249 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=28.509 E(kin)=6068.290 temperature=500.566 | | Etotal =-6039.781 grad(E)=38.055 E(BOND)=2150.332 E(ANGL)=1593.921 | | E(DIHE)=650.253 E(IMPR)=102.819 E(VDW )=593.650 E(ELEC)=-12698.396 | | E(HARM)=1519.064 E(CDIH)=10.100 E(NCS )=0.000 E(NOE )=38.475 | | 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)=23.561 E(kin)=74.144 temperature=6.116 | | Etotal =76.987 grad(E)=0.650 E(BOND)=59.797 E(ANGL)=59.894 | | E(DIHE)=9.687 E(IMPR)=5.565 E(VDW )=28.511 E(ELEC)=68.304 | | E(HARM)=44.458 E(CDIH)=3.097 E(NCS )=0.000 E(NOE )=3.808 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-332.899 E(kin)=5919.475 temperature=488.290 | | Etotal =-6252.374 grad(E)=37.495 E(BOND)=2096.809 E(ANGL)=1565.516 | | E(DIHE)=644.265 E(IMPR)=105.865 E(VDW )=590.598 E(ELEC)=-12750.693 | | E(HARM)=1446.440 E(CDIH)=10.215 E(NCS )=0.000 E(NOE )=38.609 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=744.521 E(kin)=253.271 temperature=20.892 | | Etotal =566.060 grad(E)=1.320 E(BOND)=127.508 E(ANGL)=101.784 | | E(DIHE)=12.481 E(IMPR)=6.171 E(VDW )=62.481 E(ELEC)=119.178 | | E(HARM)=365.501 E(CDIH)=3.609 E(NCS )=0.000 E(NOE )=5.897 | | 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 400298 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 400091 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 399710 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-49.117 E(kin)=6239.778 temperature=514.712 | | Etotal =-6288.895 grad(E)=37.069 E(BOND)=2038.914 E(ANGL)=1505.225 | | E(DIHE)=665.615 E(IMPR)=102.900 E(VDW )=610.337 E(ELEC)=-12643.893 | | E(HARM)=1360.994 E(CDIH)=10.789 E(NCS )=0.000 E(NOE )=60.225 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-31.892 E(kin)=6071.806 temperature=500.856 | | Etotal =-6103.698 grad(E)=37.938 E(BOND)=2133.650 E(ANGL)=1586.763 | | E(DIHE)=659.970 E(IMPR)=103.850 E(VDW )=602.017 E(ELEC)=-12695.491 | | E(HARM)=1447.348 E(CDIH)=11.660 E(NCS )=0.000 E(NOE )=46.535 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=15.642 E(kin)=77.968 temperature=6.431 | | Etotal =77.541 grad(E)=0.655 E(BOND)=65.055 E(ANGL)=55.276 | | E(DIHE)=5.444 E(IMPR)=3.776 E(VDW )=21.954 E(ELEC)=55.023 | | E(HARM)=38.925 E(CDIH)=3.870 E(NCS )=0.000 E(NOE )=6.541 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-257.647 E(kin)=5957.558 temperature=491.432 | | Etotal =-6215.205 grad(E)=37.606 E(BOND)=2106.019 E(ANGL)=1570.827 | | E(DIHE)=648.192 E(IMPR)=105.362 E(VDW )=593.453 E(ELEC)=-12736.892 | | E(HARM)=1446.667 E(CDIH)=10.576 E(NCS )=0.000 E(NOE )=40.591 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=657.862 E(kin)=232.337 temperature=19.165 | | Etotal =495.949 grad(E)=1.205 E(BOND)=116.216 E(ANGL)=92.836 | | E(DIHE)=13.057 E(IMPR)=5.735 E(VDW )=55.433 E(ELEC)=109.457 | | E(HARM)=317.131 E(CDIH)=3.729 E(NCS )=0.000 E(NOE )=6.968 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 23.01783 -2.90462 4.38781 velocity [A/ps] : 0.03443 -0.01915 0.06874 ang. mom. [amu A/ps] :-136404.44032 -71845.43409 77752.00601 kin. ener. [Kcal/mol] : 1.52527 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: 4067 atoms have been selected out of 4067 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4067 atoms have been selected out of 4067 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4067 atoms have been selected out of 4067 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, $kharm - 4)) X-PLOR> vector do (refx=x) (not resname ANI) X-PLOR> vector do (refy=y) (not resname ANI) X-PLOR> vector do (refz=z) (not resname ANI) X-PLOR> end loop heat X-PLOR> X-PLOR> X-PLOR> X-PLOR> ! refinement at high T: X-PLOR> constraints CONS> interaction (not resname ANI) (not resname ANI) weights * 1 dihed 3 end SELRPN: 4067 atoms have been selected out of 4067 SELRPN: 4067 atoms have been selected out of 4067 CONS> interaction ( resname ANI) ( resname ANI) weights * 1 end SELRPN: 0 atoms have been selected out of 4067 SELRPN: 0 atoms have been selected out of 4067 CONS> end X-PLOR> X-PLOR> vector do (harm = 0) (not resname ANI) SELRPN: 4067 atoms have been selected out of 4067 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4067 atoms have been selected out of 4067 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4067 atoms have been selected out of 4067 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4067 atoms have been selected out of 4067 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= 12201 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 23.01783 -2.90462 4.38781 velocity [A/ps] : -0.03118 -0.01165 0.01059 ang. mom. [amu A/ps] : -37947.50331-228134.15288-107586.90000 kin. ener. [Kcal/mol] : 0.29653 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 23.01783 -2.90462 4.38781 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 10434 exclusions, 3543 interactions(1-4) and 6891 GB exclusions NBONDS: found 399613 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)=-87.169 E(kin)=6231.491 temperature=514.028 | | Etotal =-6318.660 grad(E)=36.564 E(BOND)=2038.914 E(ANGL)=1505.225 | | E(DIHE)=1996.844 E(IMPR)=102.900 E(VDW )=610.337 E(ELEC)=-12643.893 | | E(HARM)=0.000 E(CDIH)=10.789 E(NCS )=0.000 E(NOE )=60.225 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 399675 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 399815 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 400134 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 400316 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-454.408 E(kin)=6147.406 temperature=507.092 | | Etotal =-6601.815 grad(E)=36.414 E(BOND)=1957.373 E(ANGL)=1758.897 | | E(DIHE)=1618.955 E(IMPR)=127.432 E(VDW )=385.245 E(ELEC)=-12514.081 | | E(HARM)=0.000 E(CDIH)=6.966 E(NCS )=0.000 E(NOE )=57.398 | | 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)=-202.732 E(kin)=6106.135 temperature=503.688 | | Etotal =-6308.867 grad(E)=36.727 E(BOND)=2064.258 E(ANGL)=1675.481 | | E(DIHE)=1763.739 E(IMPR)=122.281 E(VDW )=560.380 E(ELEC)=-12557.832 | | E(HARM)=0.000 E(CDIH)=13.076 E(NCS )=0.000 E(NOE )=49.750 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=89.965 E(kin)=73.819 temperature=6.089 | | Etotal =139.733 grad(E)=0.390 E(BOND)=53.939 E(ANGL)=62.100 | | E(DIHE)=104.113 E(IMPR)=8.401 E(VDW )=92.342 E(ELEC)=80.127 | | E(HARM)=0.000 E(CDIH)=6.211 E(NCS )=0.000 E(NOE )=6.666 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 400764 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 401041 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 401392 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 401865 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 402410 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-1011.788 E(kin)=6122.420 temperature=505.031 | | Etotal =-7134.207 grad(E)=35.902 E(BOND)=1911.086 E(ANGL)=1769.225 | | E(DIHE)=1477.475 E(IMPR)=150.055 E(VDW )=307.057 E(ELEC)=-12821.901 | | E(HARM)=0.000 E(CDIH)=11.652 E(NCS )=0.000 E(NOE )=61.143 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-786.141 E(kin)=6129.307 temperature=505.599 | | Etotal =-6915.448 grad(E)=35.963 E(BOND)=1984.589 E(ANGL)=1720.556 | | E(DIHE)=1531.457 E(IMPR)=133.238 E(VDW )=353.696 E(ELEC)=-12716.194 | | E(HARM)=0.000 E(CDIH)=12.070 E(NCS )=0.000 E(NOE )=65.140 | | 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)=159.644 E(kin)=49.042 temperature=4.045 | | Etotal =146.298 grad(E)=0.477 E(BOND)=46.901 E(ANGL)=38.026 | | E(DIHE)=32.966 E(IMPR)=8.798 E(VDW )=27.305 E(ELEC)=82.536 | | E(HARM)=0.000 E(CDIH)=3.733 E(NCS )=0.000 E(NOE )=9.774 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-494.436 E(kin)=6117.721 temperature=504.643 | | Etotal =-6612.157 grad(E)=36.345 E(BOND)=2024.424 E(ANGL)=1698.019 | | E(DIHE)=1647.598 E(IMPR)=127.760 E(VDW )=457.038 E(ELEC)=-12637.013 | | E(HARM)=0.000 E(CDIH)=12.573 E(NCS )=0.000 E(NOE )=57.445 | | 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 100 steps ----------------------- | E(kin)+E(total)=319.189 E(kin)=63.729 temperature=5.257 | | Etotal =335.335 grad(E)=0.579 E(BOND)=64.353 E(ANGL)=56.206 | | E(DIHE)=139.470 E(IMPR)=10.198 E(VDW )=123.758 E(ELEC)=113.516 | | E(HARM)=0.000 E(CDIH)=5.148 E(NCS )=0.000 E(NOE )=11.367 | | 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 403176 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 403999 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 404598 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 405621 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 406706 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-1410.565 E(kin)=6097.866 temperature=503.006 | | Etotal =-7508.431 grad(E)=34.899 E(BOND)=1861.545 E(ANGL)=1731.135 | | E(DIHE)=1472.194 E(IMPR)=147.821 E(VDW )=474.782 E(ELEC)=-13275.319 | | E(HARM)=0.000 E(CDIH)=12.888 E(NCS )=0.000 E(NOE )=66.523 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1223.287 E(kin)=6109.466 temperature=503.962 | | Etotal =-7332.754 grad(E)=35.371 E(BOND)=1931.300 E(ANGL)=1723.948 | | E(DIHE)=1465.942 E(IMPR)=142.483 E(VDW )=426.868 E(ELEC)=-13101.149 | | E(HARM)=0.000 E(CDIH)=12.422 E(NCS )=0.000 E(NOE )=65.433 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=114.208 E(kin)=32.722 temperature=2.699 | | Etotal =115.096 grad(E)=0.302 E(BOND)=56.558 E(ANGL)=30.646 | | E(DIHE)=16.698 E(IMPR)=3.365 E(VDW )=44.245 E(ELEC)=120.811 | | E(HARM)=0.000 E(CDIH)=3.387 E(NCS )=0.000 E(NOE )=4.861 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-737.387 E(kin)=6114.969 temperature=504.416 | | Etotal =-6852.356 grad(E)=36.020 E(BOND)=1993.382 E(ANGL)=1706.662 | | E(DIHE)=1587.046 E(IMPR)=132.668 E(VDW )=446.981 E(ELEC)=-12791.725 | | E(HARM)=0.000 E(CDIH)=12.523 E(NCS )=0.000 E(NOE )=60.107 | | 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 150 steps ----------------------- | E(kin)+E(total)=436.255 E(kin)=55.495 temperature=4.578 | | Etotal =441.331 grad(E)=0.682 E(BOND)=75.857 E(ANGL)=50.681 | | E(DIHE)=142.807 E(IMPR)=11.013 E(VDW )=105.193 E(ELEC)=247.644 | | E(HARM)=0.000 E(CDIH)=4.637 E(NCS )=0.000 E(NOE )=10.401 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 407707 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 408848 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 410202 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 411752 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 413128 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-1661.305 E(kin)=6086.799 temperature=502.093 | | Etotal =-7748.104 grad(E)=34.708 E(BOND)=1897.522 E(ANGL)=1714.909 | | E(DIHE)=1371.994 E(IMPR)=171.229 E(VDW )=553.167 E(ELEC)=-13543.898 | | E(HARM)=0.000 E(CDIH)=19.389 E(NCS )=0.000 E(NOE )=67.585 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-1520.863 E(kin)=6091.709 temperature=502.498 | | Etotal =-7612.572 grad(E)=34.980 E(BOND)=1900.713 E(ANGL)=1716.206 | | E(DIHE)=1405.471 E(IMPR)=155.583 E(VDW )=514.588 E(ELEC)=-13378.824 | | E(HARM)=0.000 E(CDIH)=15.140 E(NCS )=0.000 E(NOE )=58.550 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=84.160 E(kin)=33.820 temperature=2.790 | | Etotal =95.096 grad(E)=0.244 E(BOND)=51.570 E(ANGL)=28.727 | | E(DIHE)=31.762 E(IMPR)=7.817 E(VDW )=20.613 E(ELEC)=69.677 | | E(HARM)=0.000 E(CDIH)=3.614 E(NCS )=0.000 E(NOE )=7.946 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-933.256 E(kin)=6109.154 temperature=503.937 | | Etotal =-7042.410 grad(E)=35.760 E(BOND)=1970.215 E(ANGL)=1709.048 | | E(DIHE)=1541.652 E(IMPR)=138.397 E(VDW )=463.883 E(ELEC)=-12938.500 | | E(HARM)=0.000 E(CDIH)=13.177 E(NCS )=0.000 E(NOE )=59.718 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=509.513 E(kin)=51.934 temperature=4.284 | | Etotal =506.658 grad(E)=0.753 E(BOND)=81.183 E(ANGL)=46.366 | | E(DIHE)=147.409 E(IMPR)=14.307 E(VDW )=96.241 E(ELEC)=334.421 | | E(HARM)=0.000 E(CDIH)=4.547 E(NCS )=0.000 E(NOE )=9.868 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 414508 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 416107 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 417757 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 419477 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 250 at 1.00000 ps -------------------------------- | E(kin)+E(total)=-1761.785 E(kin)=6019.291 temperature=496.524 | | Etotal =-7781.076 grad(E)=34.771 E(BOND)=1883.197 E(ANGL)=1767.737 | | E(DIHE)=1397.847 E(IMPR)=164.602 E(VDW )=514.332 E(ELEC)=-13609.087 | | E(HARM)=0.000 E(CDIH)=28.558 E(NCS )=0.000 E(NOE )=71.739 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1723.671 E(kin)=6072.918 temperature=500.948 | | Etotal =-7796.589 grad(E)=34.739 E(BOND)=1880.253 E(ANGL)=1746.378 | | E(DIHE)=1372.490 E(IMPR)=156.048 E(VDW )=540.471 E(ELEC)=-13577.601 | | E(HARM)=0.000 E(CDIH)=18.768 E(NCS )=0.000 E(NOE )=66.603 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=35.774 E(kin)=36.529 temperature=3.013 | | Etotal =45.767 grad(E)=0.262 E(BOND)=57.491 E(ANGL)=29.295 | | E(DIHE)=9.900 E(IMPR)=7.553 E(VDW )=20.897 E(ELEC)=61.320 | | E(HARM)=0.000 E(CDIH)=6.302 E(NCS )=0.000 E(NOE )=7.317 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 250 steps ----------------------------- | E(kin)+E(total)=-1091.339 E(kin)=6101.907 temperature=503.339 | | Etotal =-7193.246 grad(E)=35.556 E(BOND)=1952.223 E(ANGL)=1716.514 | | E(DIHE)=1507.820 E(IMPR)=141.927 E(VDW )=479.201 E(ELEC)=-13066.320 | | E(HARM)=0.000 E(CDIH)=14.295 E(NCS )=0.000 E(NOE )=61.095 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 250 steps ----------------------- | E(kin)+E(total)=554.887 E(kin)=51.329 temperature=4.234 | | Etotal =544.781 grad(E)=0.796 E(BOND)=85.021 E(ANGL)=45.983 | | E(DIHE)=148.262 E(IMPR)=15.001 E(VDW )=91.846 E(ELEC)=394.429 | | E(HARM)=0.000 E(CDIH)=5.430 E(NCS )=0.000 E(NOE )=9.808 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 420993 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 422535 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 423690 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 424752 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 426266 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 427428 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 300 at 1.20000 ps -------------------------------- | E(kin)+E(total)=-1814.987 E(kin)=6162.013 temperature=508.297 | | Etotal =-7977.000 grad(E)=33.892 E(BOND)=1857.741 E(ANGL)=1691.457 | | E(DIHE)=1382.847 E(IMPR)=149.693 E(VDW )=527.542 E(ELEC)=-13662.505 | | E(HARM)=0.000 E(CDIH)=22.439 E(NCS )=0.000 E(NOE )=53.786 | | 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)=-1697.111 E(kin)=6070.154 temperature=500.720 | | Etotal =-7767.265 grad(E)=34.714 E(BOND)=1873.354 E(ANGL)=1762.608 | | E(DIHE)=1397.106 E(IMPR)=156.690 E(VDW )=535.076 E(ELEC)=-13570.660 | | E(HARM)=0.000 E(CDIH)=16.209 E(NCS )=0.000 E(NOE )=62.352 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=48.999 E(kin)=56.415 temperature=4.654 | | Etotal =81.638 grad(E)=0.399 E(BOND)=48.110 E(ANGL)=25.061 | | E(DIHE)=18.784 E(IMPR)=3.843 E(VDW )=18.546 E(ELEC)=47.939 | | E(HARM)=0.000 E(CDIH)=2.973 E(NCS )=0.000 E(NOE )=7.679 | | 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 300 steps ----------------------------- | E(kin)+E(total)=-1192.301 E(kin)=6096.615 temperature=502.902 | | Etotal =-7288.916 grad(E)=35.416 E(BOND)=1939.078 E(ANGL)=1724.196 | | E(DIHE)=1489.367 E(IMPR)=144.387 E(VDW )=488.513 E(ELEC)=-13150.377 | | E(HARM)=0.000 E(CDIH)=14.614 E(NCS )=0.000 E(NOE )=61.304 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 300 steps ----------------------- | E(kin)+E(total)=554.932 E(kin)=53.535 temperature=4.416 | | Etotal =542.399 grad(E)=0.808 E(BOND)=85.285 E(ANGL)=46.495 | | E(DIHE)=141.701 E(IMPR)=14.841 E(VDW )=86.722 E(ELEC)=406.640 | | E(HARM)=0.000 E(CDIH)=5.153 E(NCS )=0.000 E(NOE )=9.498 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 428860 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 430341 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 431781 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 433291 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 350 at 1.40000 ps -------------------------------- | E(kin)+E(total)=-1916.250 E(kin)=6077.590 temperature=501.333 | | Etotal =-7993.840 grad(E)=34.039 E(BOND)=1889.999 E(ANGL)=1710.409 | | E(DIHE)=1376.674 E(IMPR)=170.080 E(VDW )=453.336 E(ELEC)=-13664.903 | | E(HARM)=0.000 E(CDIH)=10.072 E(NCS )=0.000 E(NOE )=60.493 | | 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)=-1855.282 E(kin)=6072.279 temperature=500.895 | | Etotal =-7927.561 grad(E)=34.396 E(BOND)=1842.731 E(ANGL)=1736.210 | | E(DIHE)=1377.893 E(IMPR)=165.102 E(VDW )=495.196 E(ELEC)=-13620.641 | | E(HARM)=0.000 E(CDIH)=14.601 E(NCS )=0.000 E(NOE )=61.346 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=28.943 E(kin)=33.695 temperature=2.779 | | Etotal =46.360 grad(E)=0.279 E(BOND)=52.721 E(ANGL)=31.423 | | E(DIHE)=3.349 E(IMPR)=6.970 E(VDW )=21.292 E(ELEC)=49.859 | | E(HARM)=0.000 E(CDIH)=3.458 E(NCS )=0.000 E(NOE )=9.565 | | 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 350 steps ----------------------------- | E(kin)+E(total)=-1287.013 E(kin)=6093.138 temperature=502.616 | | Etotal =-7380.151 grad(E)=35.270 E(BOND)=1925.314 E(ANGL)=1725.913 | | E(DIHE)=1473.442 E(IMPR)=147.347 E(VDW )=489.468 E(ELEC)=-13217.557 | | E(HARM)=0.000 E(CDIH)=14.612 E(NCS )=0.000 E(NOE )=61.310 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 350 steps ----------------------- | E(kin)+E(total)=563.825 E(kin)=51.878 temperature=4.279 | | Etotal =549.926 grad(E)=0.836 E(BOND)=88.137 E(ANGL)=44.852 | | E(DIHE)=136.872 E(IMPR)=15.757 E(VDW )=80.725 E(ELEC)=411.300 | | E(HARM)=0.000 E(CDIH)=4.947 E(NCS )=0.000 E(NOE )=9.508 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 434240 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 435541 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 437135 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 439003 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 440575 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 400 at 1.60000 ps -------------------------------- | E(kin)+E(total)=-2043.983 E(kin)=6072.538 temperature=500.916 | | Etotal =-8116.521 grad(E)=34.493 E(BOND)=1903.780 E(ANGL)=1686.587 | | E(DIHE)=1377.766 E(IMPR)=146.379 E(VDW )=436.755 E(ELEC)=-13743.999 | | E(HARM)=0.000 E(CDIH)=10.415 E(NCS )=0.000 E(NOE )=65.796 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1969.304 E(kin)=6077.753 temperature=501.346 | | Etotal =-8047.057 grad(E)=34.346 E(BOND)=1838.078 E(ANGL)=1736.400 | | E(DIHE)=1379.141 E(IMPR)=157.575 E(VDW )=430.755 E(ELEC)=-13667.308 | | E(HARM)=0.000 E(CDIH)=15.225 E(NCS )=0.000 E(NOE )=63.076 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=51.910 E(kin)=33.520 temperature=2.765 | | Etotal =62.868 grad(E)=0.240 E(BOND)=47.790 E(ANGL)=32.569 | | E(DIHE)=5.479 E(IMPR)=5.089 E(VDW )=17.310 E(ELEC)=54.234 | | E(HARM)=0.000 E(CDIH)=4.404 E(NCS )=0.000 E(NOE )=8.879 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 400 steps ----------------------------- | E(kin)+E(total)=-1372.299 E(kin)=6091.215 temperature=502.457 | | Etotal =-7463.514 grad(E)=35.155 E(BOND)=1914.409 E(ANGL)=1727.223 | | E(DIHE)=1461.655 E(IMPR)=148.625 E(VDW )=482.129 E(ELEC)=-13273.776 | | E(HARM)=0.000 E(CDIH)=14.689 E(NCS )=0.000 E(NOE )=61.531 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 400 steps ----------------------- | E(kin)+E(total)=573.946 E(kin)=50.212 temperature=4.142 | | Etotal =560.139 grad(E)=0.844 E(BOND)=88.966 E(ANGL)=43.645 | | E(DIHE)=131.790 E(IMPR)=15.229 E(VDW )=78.208 E(ELEC)=412.933 | | E(HARM)=0.000 E(CDIH)=4.886 E(NCS )=0.000 E(NOE )=9.449 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 442047 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 443462 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 445057 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 446504 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 447912 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 450 at 1.80000 ps -------------------------------- | E(kin)+E(total)=-2089.330 E(kin)=6034.662 temperature=497.792 | | Etotal =-8123.992 grad(E)=34.625 E(BOND)=1901.403 E(ANGL)=1689.638 | | E(DIHE)=1397.428 E(IMPR)=154.353 E(VDW )=491.540 E(ELEC)=-13846.632 | | E(HARM)=0.000 E(CDIH)=15.267 E(NCS )=0.000 E(NOE )=73.011 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2082.388 E(kin)=6067.009 temperature=500.460 | | Etotal =-8149.396 grad(E)=34.204 E(BOND)=1827.894 E(ANGL)=1704.735 | | E(DIHE)=1384.944 E(IMPR)=153.799 E(VDW )=430.532 E(ELEC)=-13725.234 | | E(HARM)=0.000 E(CDIH)=12.034 E(NCS )=0.000 E(NOE )=61.900 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=17.737 E(kin)=37.762 temperature=3.115 | | Etotal =39.902 grad(E)=0.380 E(BOND)=57.084 E(ANGL)=37.369 | | E(DIHE)=6.131 E(IMPR)=5.306 E(VDW )=62.694 E(ELEC)=67.092 | | E(HARM)=0.000 E(CDIH)=2.441 E(NCS )=0.000 E(NOE )=8.103 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 450 steps ----------------------------- | E(kin)+E(total)=-1451.198 E(kin)=6088.526 temperature=502.235 | | Etotal =-7539.723 grad(E)=35.049 E(BOND)=1904.797 E(ANGL)=1724.725 | | E(DIHE)=1453.131 E(IMPR)=149.200 E(VDW )=476.396 E(ELEC)=-13323.938 | | E(HARM)=0.000 E(CDIH)=14.394 E(NCS )=0.000 E(NOE )=61.572 | | 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 450 steps ----------------------- | E(kin)+E(total)=585.361 E(kin)=49.572 temperature=4.089 | | Etotal =570.556 grad(E)=0.859 E(BOND)=90.204 E(ANGL)=43.570 | | E(DIHE)=126.587 E(IMPR)=14.558 E(VDW )=78.336 E(ELEC)=414.967 | | E(HARM)=0.000 E(CDIH)=4.752 E(NCS )=0.000 E(NOE )=9.310 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 449766 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 451609 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 453298 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 454910 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 456682 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 500 at 2.00000 ps -------------------------------- | E(kin)+E(total)=-2051.376 E(kin)=6045.243 temperature=498.665 | | Etotal =-8096.618 grad(E)=34.751 E(BOND)=1905.450 E(ANGL)=1776.959 | | E(DIHE)=1398.326 E(IMPR)=140.780 E(VDW )=441.631 E(ELEC)=-13838.079 | | E(HARM)=0.000 E(CDIH)=17.367 E(NCS )=0.000 E(NOE )=60.947 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2080.295 E(kin)=6057.004 temperature=499.635 | | Etotal =-8137.299 grad(E)=34.302 E(BOND)=1832.849 E(ANGL)=1742.375 | | E(DIHE)=1383.726 E(IMPR)=146.473 E(VDW )=446.653 E(ELEC)=-13773.196 | | E(HARM)=0.000 E(CDIH)=12.426 E(NCS )=0.000 E(NOE )=71.396 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=25.380 E(kin)=35.134 temperature=2.898 | | Etotal =42.986 grad(E)=0.323 E(BOND)=59.969 E(ANGL)=32.579 | | E(DIHE)=8.177 E(IMPR)=5.996 E(VDW )=16.153 E(ELEC)=45.172 | | E(HARM)=0.000 E(CDIH)=3.789 E(NCS )=0.000 E(NOE )=9.622 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 500 steps ----------------------------- | E(kin)+E(total)=-1514.107 E(kin)=6085.373 temperature=501.975 | | Etotal =-7599.481 grad(E)=34.974 E(BOND)=1897.602 E(ANGL)=1726.490 | | E(DIHE)=1446.191 E(IMPR)=148.927 E(VDW )=473.421 E(ELEC)=-13368.864 | | E(HARM)=0.000 E(CDIH)=14.197 E(NCS )=0.000 E(NOE )=62.554 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 500 steps ----------------------- | E(kin)+E(total)=586.572 E(kin)=49.240 temperature=4.062 | | Etotal =570.354 grad(E)=0.851 E(BOND)=90.270 E(ANGL)=42.926 | | E(DIHE)=121.910 E(IMPR)=13.964 E(VDW )=75.024 E(ELEC)=416.349 | | E(HARM)=0.000 E(CDIH)=4.702 E(NCS )=0.000 E(NOE )=9.796 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 458564 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 460630 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 462309 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 464463 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 550 at 2.20000 ps -------------------------------- | E(kin)+E(total)=-2188.413 E(kin)=6046.837 temperature=498.796 | | Etotal =-8235.249 grad(E)=34.331 E(BOND)=1890.415 E(ANGL)=1762.741 | | E(DIHE)=1389.202 E(IMPR)=146.255 E(VDW )=463.757 E(ELEC)=-13972.211 | | E(HARM)=0.000 E(CDIH)=13.885 E(NCS )=0.000 E(NOE )=70.705 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2118.679 E(kin)=6078.324 temperature=501.394 | | Etotal =-8197.003 grad(E)=34.233 E(BOND)=1826.509 E(ANGL)=1741.832 | | E(DIHE)=1401.892 E(IMPR)=153.221 E(VDW )=490.291 E(ELEC)=-13889.701 | | E(HARM)=0.000 E(CDIH)=13.507 E(NCS )=0.000 E(NOE )=65.447 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=44.828 E(kin)=32.341 temperature=2.668 | | Etotal =54.691 grad(E)=0.249 E(BOND)=53.078 E(ANGL)=31.658 | | E(DIHE)=9.795 E(IMPR)=7.950 E(VDW )=20.821 E(ELEC)=68.166 | | E(HARM)=0.000 E(CDIH)=3.826 E(NCS )=0.000 E(NOE )=5.398 | | 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 550 steps ----------------------------- | E(kin)+E(total)=-1569.068 E(kin)=6084.733 temperature=501.922 | | Etotal =-7653.801 grad(E)=34.907 E(BOND)=1891.139 E(ANGL)=1727.884 | | E(DIHE)=1442.164 E(IMPR)=149.318 E(VDW )=474.955 E(ELEC)=-13416.213 | | E(HARM)=0.000 E(CDIH)=14.134 E(NCS )=0.000 E(NOE )=62.817 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 550 steps ----------------------- | E(kin)+E(total)=585.813 E(kin)=47.993 temperature=3.959 | | Etotal =570.535 grad(E)=0.842 E(BOND)=89.898 E(ANGL)=42.258 | | E(DIHE)=116.969 E(IMPR)=13.584 E(VDW )=71.971 E(ELEC)=424.770 | | E(HARM)=0.000 E(CDIH)=4.633 E(NCS )=0.000 E(NOE )=9.517 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 466282 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 467858 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 469229 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 471137 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 472643 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 600 at 2.40000 ps -------------------------------- | E(kin)+E(total)=-2102.233 E(kin)=6035.515 temperature=497.862 | | Etotal =-8137.747 grad(E)=34.351 E(BOND)=1867.318 E(ANGL)=1813.851 | | E(DIHE)=1375.716 E(IMPR)=160.441 E(VDW )=508.156 E(ELEC)=-13933.749 | | E(HARM)=0.000 E(CDIH)=14.373 E(NCS )=0.000 E(NOE )=56.148 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2160.423 E(kin)=6049.997 temperature=499.057 | | Etotal =-8210.420 grad(E)=34.189 E(BOND)=1825.725 E(ANGL)=1744.129 | | E(DIHE)=1383.180 E(IMPR)=155.374 E(VDW )=492.417 E(ELEC)=-13895.226 | | E(HARM)=0.000 E(CDIH)=11.835 E(NCS )=0.000 E(NOE )=72.146 | | 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 50 steps ----------------------- | E(kin)+E(total)=27.681 E(kin)=35.029 temperature=2.890 | | Etotal =45.770 grad(E)=0.218 E(BOND)=53.722 E(ANGL)=36.926 | | E(DIHE)=7.981 E(IMPR)=6.410 E(VDW )=25.702 E(ELEC)=52.336 | | E(HARM)=0.000 E(CDIH)=4.061 E(NCS )=0.000 E(NOE )=7.438 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 600 steps ----------------------------- | E(kin)+E(total)=-1618.348 E(kin)=6081.838 temperature=501.683 | | Etotal =-7700.186 grad(E)=34.847 E(BOND)=1885.688 E(ANGL)=1729.238 | | E(DIHE)=1437.248 E(IMPR)=149.822 E(VDW )=476.410 E(ELEC)=-13456.130 | | E(HARM)=0.000 E(CDIH)=13.943 E(NCS )=0.000 E(NOE )=63.595 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 600 steps ----------------------- | E(kin)+E(total)=584.257 E(kin)=48.019 temperature=3.961 | | Etotal =567.649 grad(E)=0.833 E(BOND)=89.306 E(ANGL)=42.080 | | E(DIHE)=113.193 E(IMPR)=13.243 E(VDW )=69.473 E(ELEC)=427.960 | | E(HARM)=0.000 E(CDIH)=4.632 E(NCS )=0.000 E(NOE )=9.710 | | 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 474431 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 475993 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 477506 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 478923 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 650 at 2.60000 ps -------------------------------- | E(kin)+E(total)=-2178.067 E(kin)=6090.618 temperature=502.408 | | Etotal =-8268.686 grad(E)=33.812 E(BOND)=1792.394 E(ANGL)=1746.971 | | E(DIHE)=1377.993 E(IMPR)=148.751 E(VDW )=507.648 E(ELEC)=-13900.227 | | E(HARM)=0.000 E(CDIH)=15.164 E(NCS )=0.000 E(NOE )=42.620 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2098.544 E(kin)=6071.514 temperature=500.832 | | Etotal =-8170.058 grad(E)=34.260 E(BOND)=1833.548 E(ANGL)=1786.365 | | E(DIHE)=1371.454 E(IMPR)=159.692 E(VDW )=471.618 E(ELEC)=-13862.320 | | E(HARM)=0.000 E(CDIH)=12.152 E(NCS )=0.000 E(NOE )=57.431 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=45.809 E(kin)=46.068 temperature=3.800 | | Etotal =68.261 grad(E)=0.293 E(BOND)=54.474 E(ANGL)=39.501 | | E(DIHE)=3.566 E(IMPR)=9.964 E(VDW )=37.615 E(ELEC)=52.455 | | E(HARM)=0.000 E(CDIH)=4.454 E(NCS )=0.000 E(NOE )=7.676 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 650 steps ----------------------------- | E(kin)+E(total)=-1655.286 E(kin)=6081.044 temperature=501.618 | | Etotal =-7736.330 grad(E)=34.802 E(BOND)=1881.677 E(ANGL)=1733.633 | | E(DIHE)=1432.187 E(IMPR)=150.582 E(VDW )=476.042 E(ELEC)=-13487.376 | | E(HARM)=0.000 E(CDIH)=13.805 E(NCS )=0.000 E(NOE )=63.121 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 650 steps ----------------------- | E(kin)+E(total)=575.876 E(kin)=47.950 temperature=3.955 | | Etotal =559.888 grad(E)=0.820 E(BOND)=88.223 E(ANGL)=44.567 | | E(DIHE)=110.161 E(IMPR)=13.283 E(VDW )=67.570 E(ELEC)=425.427 | | E(HARM)=0.000 E(CDIH)=4.643 E(NCS )=0.000 E(NOE )=9.709 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 480107 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 481426 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 483075 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 484420 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 485727 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 700 at 2.80000 ps -------------------------------- | E(kin)+E(total)=-2257.718 E(kin)=6090.348 temperature=502.385 | | Etotal =-8348.066 grad(E)=33.527 E(BOND)=1784.743 E(ANGL)=1703.333 | | E(DIHE)=1378.213 E(IMPR)=156.303 E(VDW )=398.995 E(ELEC)=-13832.689 | | E(HARM)=0.000 E(CDIH)=9.499 E(NCS )=0.000 E(NOE )=53.537 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-2234.465 E(kin)=6070.912 temperature=500.782 | | Etotal =-8305.376 grad(E)=34.063 E(BOND)=1818.555 E(ANGL)=1721.303 | | E(DIHE)=1366.253 E(IMPR)=148.595 E(VDW )=412.647 E(ELEC)=-13850.265 | | E(HARM)=0.000 E(CDIH)=14.759 E(NCS )=0.000 E(NOE )=62.777 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=33.917 E(kin)=28.520 temperature=2.353 | | Etotal =40.393 grad(E)=0.311 E(BOND)=50.741 E(ANGL)=31.265 | | E(DIHE)=9.726 E(IMPR)=5.350 E(VDW )=35.331 E(ELEC)=45.772 | | E(HARM)=0.000 E(CDIH)=5.007 E(NCS )=0.000 E(NOE )=8.805 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 700 steps ----------------------------- | E(kin)+E(total)=-1696.656 E(kin)=6080.320 temperature=501.558 | | Etotal =-7776.976 grad(E)=34.749 E(BOND)=1877.168 E(ANGL)=1732.752 | | E(DIHE)=1427.478 E(IMPR)=150.440 E(VDW )=471.513 E(ELEC)=-13513.296 | | E(HARM)=0.000 E(CDIH)=13.873 E(NCS )=0.000 E(NOE )=63.096 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 700 steps ----------------------- | E(kin)+E(total)=574.696 E(kin)=46.903 temperature=3.869 | | Etotal =559.175 grad(E)=0.817 E(BOND)=87.611 E(ANGL)=43.867 | | E(DIHE)=107.535 E(IMPR)=12.890 E(VDW )=67.789 E(ELEC)=420.648 | | E(HARM)=0.000 E(CDIH)=4.677 E(NCS )=0.000 E(NOE )=9.647 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 486790 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 487673 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 488847 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 490016 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 750 at 3.00000 ps -------------------------------- | E(kin)+E(total)=-2349.746 E(kin)=6119.262 temperature=504.771 | | Etotal =-8469.008 grad(E)=33.454 E(BOND)=1780.136 E(ANGL)=1680.822 | | E(DIHE)=1339.230 E(IMPR)=144.947 E(VDW )=504.548 E(ELEC)=-13991.648 | | E(HARM)=0.000 E(CDIH)=14.068 E(NCS )=0.000 E(NOE )=58.889 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2283.277 E(kin)=6073.760 temperature=501.017 | | Etotal =-8357.037 grad(E)=34.007 E(BOND)=1816.672 E(ANGL)=1730.445 | | E(DIHE)=1357.763 E(IMPR)=149.104 E(VDW )=451.496 E(ELEC)=-13938.489 | | E(HARM)=0.000 E(CDIH)=14.937 E(NCS )=0.000 E(NOE )=61.035 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=43.716 E(kin)=41.194 temperature=3.398 | | Etotal =64.129 grad(E)=0.425 E(BOND)=55.464 E(ANGL)=34.899 | | E(DIHE)=9.907 E(IMPR)=5.905 E(VDW )=25.660 E(ELEC)=72.329 | | E(HARM)=0.000 E(CDIH)=3.346 E(NCS )=0.000 E(NOE )=7.373 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 750 steps ----------------------------- | E(kin)+E(total)=-1735.764 E(kin)=6079.883 temperature=501.522 | | Etotal =-7815.647 grad(E)=34.700 E(BOND)=1873.135 E(ANGL)=1732.598 | | E(DIHE)=1422.830 E(IMPR)=150.351 E(VDW )=470.179 E(ELEC)=-13541.643 | | E(HARM)=0.000 E(CDIH)=13.944 E(NCS )=0.000 E(NOE )=62.959 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 750 steps ----------------------- | E(kin)+E(total)=574.280 E(kin)=46.573 temperature=3.842 | | Etotal =559.502 grad(E)=0.818 E(BOND)=87.159 E(ANGL)=43.330 | | E(DIHE)=105.365 E(IMPR)=12.550 E(VDW )=66.014 E(ELEC)=420.412 | | E(HARM)=0.000 E(CDIH)=4.608 E(NCS )=0.000 E(NOE )=9.527 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 490881 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 491869 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 492581 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 493478 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 494173 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 800 at 3.20000 ps -------------------------------- | E(kin)+E(total)=-2432.984 E(kin)=6082.113 temperature=501.706 | | Etotal =-8515.097 grad(E)=33.549 E(BOND)=1728.688 E(ANGL)=1675.460 | | E(DIHE)=1338.910 E(IMPR)=150.191 E(VDW )=399.455 E(ELEC)=-13877.723 | | E(HARM)=0.000 E(CDIH)=14.137 E(NCS )=0.000 E(NOE )=55.785 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2381.236 E(kin)=6070.939 temperature=500.784 | | Etotal =-8452.174 grad(E)=33.947 E(BOND)=1806.996 E(ANGL)=1719.194 | | E(DIHE)=1347.149 E(IMPR)=153.312 E(VDW )=395.561 E(ELEC)=-13943.474 | | E(HARM)=0.000 E(CDIH)=11.700 E(NCS )=0.000 E(NOE )=57.388 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=42.339 E(kin)=33.444 temperature=2.759 | | Etotal =54.516 grad(E)=0.286 E(BOND)=51.949 E(ANGL)=43.180 | | E(DIHE)=6.393 E(IMPR)=5.859 E(VDW )=54.042 E(ELEC)=46.350 | | E(HARM)=0.000 E(CDIH)=4.695 E(NCS )=0.000 E(NOE )=6.487 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 800 steps ----------------------------- | E(kin)+E(total)=-1776.106 E(kin)=6079.324 temperature=501.476 | | Etotal =-7855.430 grad(E)=34.653 E(BOND)=1869.001 E(ANGL)=1731.760 | | E(DIHE)=1418.100 E(IMPR)=150.536 E(VDW )=465.515 E(ELEC)=-13566.757 | | E(HARM)=0.000 E(CDIH)=13.804 E(NCS )=0.000 E(NOE )=62.610 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 800 steps ----------------------- | E(kin)+E(total)=577.675 E(kin)=45.914 temperature=3.787 | | Etotal =563.385 grad(E)=0.816 E(BOND)=86.873 E(ANGL)=43.442 | | E(DIHE)=103.663 E(IMPR)=12.261 E(VDW )=67.780 E(ELEC)=418.682 | | E(HARM)=0.000 E(CDIH)=4.645 E(NCS )=0.000 E(NOE )=9.462 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 494817 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 495586 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 496167 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 496936 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 850 at 3.40000 ps -------------------------------- | E(kin)+E(total)=-2392.870 E(kin)=6056.734 temperature=499.613 | | Etotal =-8449.603 grad(E)=34.339 E(BOND)=1800.410 E(ANGL)=1719.245 | | E(DIHE)=1349.074 E(IMPR)=134.090 E(VDW )=419.216 E(ELEC)=-13945.468 | | E(HARM)=0.000 E(CDIH)=18.255 E(NCS )=0.000 E(NOE )=55.574 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2366.424 E(kin)=6056.977 temperature=499.633 | | Etotal =-8423.401 grad(E)=34.041 E(BOND)=1811.566 E(ANGL)=1712.952 | | E(DIHE)=1352.755 E(IMPR)=140.610 E(VDW )=402.534 E(ELEC)=-13917.728 | | E(HARM)=0.000 E(CDIH)=15.980 E(NCS )=0.000 E(NOE )=57.931 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=36.421 E(kin)=50.294 temperature=4.149 | | Etotal =56.186 grad(E)=0.417 E(BOND)=56.442 E(ANGL)=39.073 | | E(DIHE)=7.170 E(IMPR)=5.747 E(VDW )=13.270 E(ELEC)=49.977 | | E(HARM)=0.000 E(CDIH)=4.390 E(NCS )=0.000 E(NOE )=3.652 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 850 steps ----------------------------- | E(kin)+E(total)=-1810.831 E(kin)=6078.009 temperature=501.368 | | Etotal =-7888.840 grad(E)=34.617 E(BOND)=1865.623 E(ANGL)=1730.654 | | E(DIHE)=1414.256 E(IMPR)=149.952 E(VDW )=461.811 E(ELEC)=-13587.402 | | E(HARM)=0.000 E(CDIH)=13.932 E(NCS )=0.000 E(NOE )=62.335 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 850 steps ----------------------- | E(kin)+E(total)=577.451 E(kin)=46.481 temperature=3.834 | | Etotal =562.830 grad(E)=0.811 E(BOND)=86.446 E(ANGL)=43.424 | | E(DIHE)=101.752 E(IMPR)=12.202 E(VDW )=67.483 E(ELEC)=414.669 | | E(HARM)=0.000 E(CDIH)=4.659 E(NCS )=0.000 E(NOE )=9.288 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 497470 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 498021 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 498457 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 498846 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 900 at 3.60000 ps -------------------------------- | E(kin)+E(total)=-2366.297 E(kin)=6036.690 temperature=497.959 | | Etotal =-8402.987 grad(E)=34.234 E(BOND)=1801.234 E(ANGL)=1718.643 | | E(DIHE)=1345.261 E(IMPR)=149.784 E(VDW )=472.218 E(ELEC)=-13961.225 | | E(HARM)=0.000 E(CDIH)=26.722 E(NCS )=0.000 E(NOE )=44.376 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2393.997 E(kin)=6057.941 temperature=499.712 | | Etotal =-8451.937 grad(E)=34.082 E(BOND)=1817.958 E(ANGL)=1688.871 | | E(DIHE)=1348.019 E(IMPR)=143.399 E(VDW )=426.074 E(ELEC)=-13949.110 | | E(HARM)=0.000 E(CDIH)=15.464 E(NCS )=0.000 E(NOE )=57.387 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=23.930 E(kin)=37.923 temperature=3.128 | | Etotal =44.309 grad(E)=0.301 E(BOND)=57.209 E(ANGL)=32.251 | | E(DIHE)=14.401 E(IMPR)=8.563 E(VDW )=39.478 E(ELEC)=53.121 | | E(HARM)=0.000 E(CDIH)=4.435 E(NCS )=0.000 E(NOE )=6.069 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 900 steps ----------------------------- | E(kin)+E(total)=-1843.229 E(kin)=6076.894 temperature=501.276 | | Etotal =-7920.123 grad(E)=34.587 E(BOND)=1862.975 E(ANGL)=1728.333 | | E(DIHE)=1410.576 E(IMPR)=149.588 E(VDW )=459.825 E(ELEC)=-13607.497 | | E(HARM)=0.000 E(CDIH)=14.017 E(NCS )=0.000 E(NOE )=62.060 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 900 steps ----------------------- | E(kin)+E(total)=576.889 E(kin)=46.277 temperature=3.817 | | Etotal =562.072 grad(E)=0.800 E(BOND)=85.784 E(ANGL)=43.934 | | E(DIHE)=100.100 E(IMPR)=12.122 E(VDW )=66.742 E(ELEC)=411.605 | | E(HARM)=0.000 E(CDIH)=4.660 E(NCS )=0.000 E(NOE )=9.209 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 499129 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 499420 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 499763 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 500027 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 500141 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 950 at 3.80000 ps -------------------------------- | E(kin)+E(total)=-2392.198 E(kin)=6040.145 temperature=498.244 | | Etotal =-8432.343 grad(E)=34.202 E(BOND)=1762.262 E(ANGL)=1695.813 | | E(DIHE)=1348.478 E(IMPR)=136.947 E(VDW )=339.055 E(ELEC)=-13778.047 | | E(HARM)=0.000 E(CDIH)=12.056 E(NCS )=0.000 E(NOE )=51.094 | | 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)=-2393.852 E(kin)=6064.909 temperature=500.287 | | Etotal =-8458.761 grad(E)=34.026 E(BOND)=1809.808 E(ANGL)=1677.423 | | E(DIHE)=1346.104 E(IMPR)=143.247 E(VDW )=378.765 E(ELEC)=-13877.069 | | E(HARM)=0.000 E(CDIH)=12.128 E(NCS )=0.000 E(NOE )=50.833 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=17.280 E(kin)=36.114 temperature=2.979 | | Etotal =35.727 grad(E)=0.236 E(BOND)=52.683 E(ANGL)=28.641 | | E(DIHE)=12.371 E(IMPR)=4.545 E(VDW )=26.682 E(ELEC)=50.322 | | E(HARM)=0.000 E(CDIH)=4.179 E(NCS )=0.000 E(NOE )=9.404 | | 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 950 steps ----------------------------- | E(kin)+E(total)=-1872.209 E(kin)=6076.263 temperature=501.224 | | Etotal =-7948.472 grad(E)=34.557 E(BOND)=1860.177 E(ANGL)=1725.653 | | E(DIHE)=1407.183 E(IMPR)=149.254 E(VDW )=455.559 E(ELEC)=-13621.685 | | E(HARM)=0.000 E(CDIH)=13.918 E(NCS )=0.000 E(NOE )=61.469 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 950 steps ----------------------- | E(kin)+E(total)=574.820 E(kin)=45.876 temperature=3.784 | | Etotal =560.206 grad(E)=0.791 E(BOND)=85.197 E(ANGL)=44.733 | | E(DIHE)=98.529 E(IMPR)=11.929 E(VDW )=67.714 E(ELEC)=405.288 | | E(HARM)=0.000 E(CDIH)=4.655 E(NCS )=0.000 E(NOE )=9.554 | | 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 500412 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 500479 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 500576 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 500703 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1000 at 4.00000 ps -------------------------------- | E(kin)+E(total)=-2435.390 E(kin)=6038.987 temperature=498.149 | | Etotal =-8474.376 grad(E)=34.247 E(BOND)=1778.238 E(ANGL)=1736.968 | | E(DIHE)=1339.071 E(IMPR)=143.731 E(VDW )=321.978 E(ELEC)=-13858.908 | | E(HARM)=0.000 E(CDIH)=16.267 E(NCS )=0.000 E(NOE )=48.280 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2421.881 E(kin)=6067.270 temperature=500.482 | | Etotal =-8489.151 grad(E)=33.932 E(BOND)=1806.384 E(ANGL)=1687.371 | | E(DIHE)=1351.993 E(IMPR)=144.702 E(VDW )=329.940 E(ELEC)=-13875.964 | | E(HARM)=0.000 E(CDIH)=12.427 E(NCS )=0.000 E(NOE )=53.998 | | 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)=26.568 E(kin)=34.448 temperature=2.842 | | Etotal =40.142 grad(E)=0.233 E(BOND)=52.978 E(ANGL)=22.595 | | E(DIHE)=6.278 E(IMPR)=5.852 E(VDW )=21.436 E(ELEC)=47.159 | | E(HARM)=0.000 E(CDIH)=5.283 E(NCS )=0.000 E(NOE )=4.617 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1000 steps ----------------------------- | E(kin)+E(total)=-1899.693 E(kin)=6075.814 temperature=501.187 | | Etotal =-7975.506 grad(E)=34.526 E(BOND)=1857.487 E(ANGL)=1723.739 | | E(DIHE)=1404.424 E(IMPR)=149.027 E(VDW )=449.278 E(ELEC)=-13634.399 | | E(HARM)=0.000 E(CDIH)=13.843 E(NCS )=0.000 E(NOE )=61.096 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1000 steps ----------------------- | E(kin)+E(total)=572.960 E(kin)=45.415 temperature=3.746 | | Etotal =558.664 grad(E)=0.785 E(BOND)=84.696 E(ANGL)=44.678 | | E(DIHE)=96.794 E(IMPR)=11.742 E(VDW )=71.613 E(ELEC)=399.034 | | E(HARM)=0.000 E(CDIH)=4.699 E(NCS )=0.000 E(NOE )=9.510 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 500898 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 500737 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 500587 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 500489 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 500565 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1050 at 4.20000 ps -------------------------------- | E(kin)+E(total)=-2346.249 E(kin)=6115.788 temperature=504.484 | | Etotal =-8462.037 grad(E)=34.227 E(BOND)=1812.668 E(ANGL)=1670.522 | | E(DIHE)=1312.965 E(IMPR)=142.724 E(VDW )=335.715 E(ELEC)=-13792.773 | | E(HARM)=0.000 E(CDIH)=8.795 E(NCS )=0.000 E(NOE )=47.347 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2388.257 E(kin)=6052.444 temperature=499.259 | | Etotal =-8440.701 grad(E)=34.058 E(BOND)=1812.540 E(ANGL)=1691.798 | | E(DIHE)=1330.199 E(IMPR)=143.849 E(VDW )=333.422 E(ELEC)=-13819.829 | | E(HARM)=0.000 E(CDIH)=11.687 E(NCS )=0.000 E(NOE )=55.633 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=38.363 E(kin)=54.597 temperature=4.504 | | Etotal =61.082 grad(E)=0.418 E(BOND)=48.096 E(ANGL)=26.453 | | E(DIHE)=7.318 E(IMPR)=8.086 E(VDW )=27.153 E(ELEC)=41.080 | | E(HARM)=0.000 E(CDIH)=2.839 E(NCS )=0.000 E(NOE )=8.445 | | 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 1050 steps ----------------------------- | E(kin)+E(total)=-1922.958 E(kin)=6074.701 temperature=501.095 | | Etotal =-7997.659 grad(E)=34.504 E(BOND)=1855.347 E(ANGL)=1722.218 | | E(DIHE)=1400.889 E(IMPR)=148.780 E(VDW )=443.761 E(ELEC)=-13643.229 | | E(HARM)=0.000 E(CDIH)=13.740 E(NCS )=0.000 E(NOE )=60.836 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1050 steps ----------------------- | E(kin)+E(total)=568.811 E(kin)=46.163 temperature=3.808 | | Etotal =554.288 grad(E)=0.777 E(BOND)=83.867 E(ANGL)=44.505 | | E(DIHE)=95.788 E(IMPR)=11.646 E(VDW )=74.351 E(ELEC)=391.517 | | E(HARM)=0.000 E(CDIH)=4.651 E(NCS )=0.000 E(NOE )=9.533 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 500466 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 500131 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 499977 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 499740 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1100 at 4.40000 ps -------------------------------- | E(kin)+E(total)=-2274.882 E(kin)=6090.459 temperature=502.395 | | Etotal =-8365.341 grad(E)=34.094 E(BOND)=1783.790 E(ANGL)=1700.351 | | E(DIHE)=1307.244 E(IMPR)=124.100 E(VDW )=319.563 E(ELEC)=-13654.893 | | E(HARM)=0.000 E(CDIH)=16.202 E(NCS )=0.000 E(NOE )=38.304 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2311.995 E(kin)=6051.200 temperature=499.156 | | Etotal =-8363.195 grad(E)=34.151 E(BOND)=1818.781 E(ANGL)=1695.187 | | E(DIHE)=1312.912 E(IMPR)=139.997 E(VDW )=353.574 E(ELEC)=-13750.130 | | E(HARM)=0.000 E(CDIH)=12.780 E(NCS )=0.000 E(NOE )=53.705 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=41.273 E(kin)=27.858 temperature=2.298 | | Etotal =45.667 grad(E)=0.156 E(BOND)=42.790 E(ANGL)=25.329 | | E(DIHE)=4.722 E(IMPR)=8.701 E(VDW )=17.602 E(ELEC)=50.243 | | E(HARM)=0.000 E(CDIH)=2.773 E(NCS )=0.000 E(NOE )=9.318 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1100 steps ----------------------------- | E(kin)+E(total)=-1940.641 E(kin)=6073.633 temperature=501.007 | | Etotal =-8014.274 grad(E)=34.488 E(BOND)=1853.685 E(ANGL)=1720.989 | | E(DIHE)=1396.890 E(IMPR)=148.381 E(VDW )=439.662 E(ELEC)=-13648.088 | | E(HARM)=0.000 E(CDIH)=13.697 E(NCS )=0.000 E(NOE )=60.512 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1100 steps ----------------------- | E(kin)+E(total)=561.680 E(kin)=45.754 temperature=3.774 | | Etotal =546.957 grad(E)=0.764 E(BOND)=82.796 E(ANGL)=44.176 | | E(DIHE)=95.369 E(IMPR)=11.673 E(VDW )=75.125 E(ELEC)=383.313 | | E(HARM)=0.000 E(CDIH)=4.586 E(NCS )=0.000 E(NOE )=9.638 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 499568 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 499064 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 498783 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 498541 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 498244 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1150 at 4.60000 ps -------------------------------- | E(kin)+E(total)=-2458.748 E(kin)=6038.551 temperature=498.113 | | Etotal =-8497.298 grad(E)=33.931 E(BOND)=1799.412 E(ANGL)=1678.967 | | E(DIHE)=1307.258 E(IMPR)=145.264 E(VDW )=275.130 E(ELEC)=-13767.644 | | E(HARM)=0.000 E(CDIH)=15.642 E(NCS )=0.000 E(NOE )=48.672 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2358.862 E(kin)=6082.916 temperature=501.772 | | Etotal =-8441.778 grad(E)=34.030 E(BOND)=1803.489 E(ANGL)=1703.699 | | E(DIHE)=1315.807 E(IMPR)=137.619 E(VDW )=256.720 E(ELEC)=-13727.991 | | E(HARM)=0.000 E(CDIH)=15.243 E(NCS )=0.000 E(NOE )=53.635 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=51.634 E(kin)=35.048 temperature=2.891 | | Etotal =63.260 grad(E)=0.308 E(BOND)=55.100 E(ANGL)=32.410 | | E(DIHE)=9.458 E(IMPR)=8.676 E(VDW )=21.965 E(ELEC)=46.951 | | E(HARM)=0.000 E(CDIH)=3.033 E(NCS )=0.000 E(NOE )=9.113 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1150 steps ----------------------------- | E(kin)+E(total)=-1958.825 E(kin)=6074.036 temperature=501.040 | | Etotal =-8032.861 grad(E)=34.468 E(BOND)=1851.502 E(ANGL)=1720.238 | | E(DIHE)=1393.365 E(IMPR)=147.913 E(VDW )=431.708 E(ELEC)=-13651.562 | | E(HARM)=0.000 E(CDIH)=13.764 E(NCS )=0.000 E(NOE )=60.213 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1150 steps ----------------------- | E(kin)+E(total)=556.019 E(kin)=45.381 temperature=3.743 | | Etotal =542.153 grad(E)=0.756 E(BOND)=82.425 E(ANGL)=43.872 | | E(DIHE)=94.747 E(IMPR)=11.766 E(VDW )=82.530 E(ELEC)=375.369 | | E(HARM)=0.000 E(CDIH)=4.541 E(NCS )=0.000 E(NOE )=9.718 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 497719 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 497277 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 497035 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 496945 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1200 at 4.80000 ps -------------------------------- | E(kin)+E(total)=-2375.221 E(kin)=6119.542 temperature=504.794 | | Etotal =-8494.763 grad(E)=33.925 E(BOND)=1806.399 E(ANGL)=1677.507 | | E(DIHE)=1308.001 E(IMPR)=136.067 E(VDW )=303.297 E(ELEC)=-13794.645 | | E(HARM)=0.000 E(CDIH)=10.262 E(NCS )=0.000 E(NOE )=58.349 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2396.505 E(kin)=6053.380 temperature=499.336 | | Etotal =-8449.885 grad(E)=34.079 E(BOND)=1809.972 E(ANGL)=1677.609 | | E(DIHE)=1308.588 E(IMPR)=133.726 E(VDW )=292.646 E(ELEC)=-13736.930 | | E(HARM)=0.000 E(CDIH)=13.485 E(NCS )=0.000 E(NOE )=51.020 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=46.427 E(kin)=39.742 temperature=3.278 | | Etotal =55.339 grad(E)=0.281 E(BOND)=45.568 E(ANGL)=27.043 | | E(DIHE)=8.130 E(IMPR)=5.217 E(VDW )=14.507 E(ELEC)=41.644 | | E(HARM)=0.000 E(CDIH)=3.062 E(NCS )=0.000 E(NOE )=5.258 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 1200 steps ----------------------------- | E(kin)+E(total)=-1977.061 E(kin)=6073.176 temperature=500.969 | | Etotal =-8050.237 grad(E)=34.452 E(BOND)=1849.772 E(ANGL)=1718.461 | | E(DIHE)=1389.832 E(IMPR)=147.322 E(VDW )=425.913 E(ELEC)=-13655.119 | | E(HARM)=0.000 E(CDIH)=13.752 E(NCS )=0.000 E(NOE )=59.830 | | 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 1200 steps ----------------------- | E(kin)+E(total)=551.375 E(kin)=45.348 temperature=3.741 | | Etotal =537.359 grad(E)=0.746 E(BOND)=81.647 E(ANGL)=44.132 | | E(DIHE)=94.301 E(IMPR)=11.909 E(VDW )=85.489 E(ELEC)=367.959 | | E(HARM)=0.000 E(CDIH)=4.489 E(NCS )=0.000 E(NOE )=9.748 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 496592 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 496493 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 496472 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 496394 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 496229 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1250 at 5.00000 ps -------------------------------- | E(kin)+E(total)=-2312.718 E(kin)=6025.133 temperature=497.006 | | Etotal =-8337.851 grad(E)=34.506 E(BOND)=1894.710 E(ANGL)=1768.480 | | E(DIHE)=1308.594 E(IMPR)=123.886 E(VDW )=256.680 E(ELEC)=-13762.327 | | E(HARM)=0.000 E(CDIH)=11.968 E(NCS )=0.000 E(NOE )=60.158 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2409.711 E(kin)=6052.000 temperature=499.222 | | Etotal =-8461.711 grad(E)=34.082 E(BOND)=1811.180 E(ANGL)=1712.326 | | E(DIHE)=1294.548 E(IMPR)=129.024 E(VDW )=232.227 E(ELEC)=-13713.519 | | E(HARM)=0.000 E(CDIH)=12.997 E(NCS )=0.000 E(NOE )=59.506 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=34.523 E(kin)=42.694 temperature=3.522 | | Etotal =61.708 grad(E)=0.299 E(BOND)=48.852 E(ANGL)=32.374 | | E(DIHE)=8.536 E(IMPR)=4.704 E(VDW )=43.636 E(ELEC)=63.143 | | E(HARM)=0.000 E(CDIH)=3.517 E(NCS )=0.000 E(NOE )=4.124 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 1250 steps ----------------------------- | E(kin)+E(total)=-1994.367 E(kin)=6072.329 temperature=500.899 | | Etotal =-8066.696 grad(E)=34.437 E(BOND)=1848.228 E(ANGL)=1718.216 | | E(DIHE)=1386.021 E(IMPR)=146.590 E(VDW )=418.166 E(ELEC)=-13657.455 | | E(HARM)=0.000 E(CDIH)=13.722 E(NCS )=0.000 E(NOE )=59.817 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1250 steps ----------------------- | E(kin)+E(total)=546.891 E(kin)=45.435 temperature=3.748 | | Etotal =532.784 grad(E)=0.737 E(BOND)=80.946 E(ANGL)=43.739 | | E(DIHE)=94.279 E(IMPR)=12.243 E(VDW )=92.373 E(ELEC)=360.928 | | E(HARM)=0.000 E(CDIH)=4.457 E(NCS )=0.000 E(NOE )=9.587 | | 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 496021 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 495747 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 495568 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 495427 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1300 at 5.20000 ps -------------------------------- | E(kin)+E(total)=-2425.829 E(kin)=6079.607 temperature=501.499 | | Etotal =-8505.436 grad(E)=33.777 E(BOND)=1869.322 E(ANGL)=1708.158 | | E(DIHE)=1277.305 E(IMPR)=139.698 E(VDW )=330.036 E(ELEC)=-13895.512 | | E(HARM)=0.000 E(CDIH)=11.428 E(NCS )=0.000 E(NOE )=54.128 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2371.009 E(kin)=6075.906 temperature=501.194 | | Etotal =-8446.915 grad(E)=34.134 E(BOND)=1818.065 E(ANGL)=1716.146 | | E(DIHE)=1302.928 E(IMPR)=138.016 E(VDW )=338.092 E(ELEC)=-13826.122 | | E(HARM)=0.000 E(CDIH)=11.593 E(NCS )=0.000 E(NOE )=54.367 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=29.278 E(kin)=32.211 temperature=2.657 | | Etotal =39.947 grad(E)=0.236 E(BOND)=43.960 E(ANGL)=32.675 | | E(DIHE)=13.163 E(IMPR)=7.746 E(VDW )=24.187 E(ELEC)=31.737 | | E(HARM)=0.000 E(CDIH)=4.094 E(NCS )=0.000 E(NOE )=4.812 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1300 steps ----------------------------- | E(kin)+E(total)=-2008.853 E(kin)=6072.466 temperature=500.910 | | Etotal =-8081.320 grad(E)=34.425 E(BOND)=1847.068 E(ANGL)=1718.136 | | E(DIHE)=1382.825 E(IMPR)=146.260 E(VDW )=415.086 E(ELEC)=-13663.943 | | E(HARM)=0.000 E(CDIH)=13.640 E(NCS )=0.000 E(NOE )=59.607 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1300 steps ----------------------- | E(kin)+E(total)=541.171 E(kin)=45.003 temperature=3.712 | | Etotal =527.587 grad(E)=0.726 E(BOND)=80.051 E(ANGL)=43.367 | | E(DIHE)=93.855 E(IMPR)=12.213 E(VDW )=92.001 E(ELEC)=355.456 | | E(HARM)=0.000 E(CDIH)=4.462 E(NCS )=0.000 E(NOE )=9.506 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 495267 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 494792 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 494595 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 494439 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 494219 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1350 at 5.40000 ps -------------------------------- | E(kin)+E(total)=-2353.089 E(kin)=6059.867 temperature=499.871 | | Etotal =-8412.956 grad(E)=33.858 E(BOND)=1859.705 E(ANGL)=1661.013 | | E(DIHE)=1292.376 E(IMPR)=138.349 E(VDW )=323.109 E(ELEC)=-13761.813 | | E(HARM)=0.000 E(CDIH)=9.548 E(NCS )=0.000 E(NOE )=64.756 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2395.832 E(kin)=6052.157 temperature=499.235 | | Etotal =-8447.989 grad(E)=34.052 E(BOND)=1809.762 E(ANGL)=1692.048 | | E(DIHE)=1283.853 E(IMPR)=141.250 E(VDW )=326.394 E(ELEC)=-13773.456 | | E(HARM)=0.000 E(CDIH)=12.230 E(NCS )=0.000 E(NOE )=59.931 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=44.464 E(kin)=45.438 temperature=3.748 | | Etotal =62.641 grad(E)=0.385 E(BOND)=46.768 E(ANGL)=24.527 | | E(DIHE)=8.377 E(IMPR)=2.873 E(VDW )=13.504 E(ELEC)=48.163 | | E(HARM)=0.000 E(CDIH)=3.952 E(NCS )=0.000 E(NOE )=7.230 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1350 steps ----------------------------- | E(kin)+E(total)=-2023.186 E(kin)=6071.714 temperature=500.848 | | Etotal =-8094.900 grad(E)=34.411 E(BOND)=1845.686 E(ANGL)=1717.170 | | E(DIHE)=1379.159 E(IMPR)=146.074 E(VDW )=411.801 E(ELEC)=-13667.999 | | E(HARM)=0.000 E(CDIH)=13.588 E(NCS )=0.000 E(NOE )=59.619 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1350 steps ----------------------- | E(kin)+E(total)=536.128 E(kin)=45.183 temperature=3.727 | | Etotal =522.475 grad(E)=0.720 E(BOND)=79.382 E(ANGL)=43.100 | | E(DIHE)=93.992 E(IMPR)=12.035 E(VDW )=91.859 E(ELEC)=349.547 | | E(HARM)=0.000 E(CDIH)=4.452 E(NCS )=0.000 E(NOE )=9.432 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 494221 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 493845 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 493498 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 493273 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1400 at 5.60000 ps -------------------------------- | E(kin)+E(total)=-2351.969 E(kin)=6068.500 temperature=500.583 | | Etotal =-8420.469 grad(E)=33.723 E(BOND)=1848.520 E(ANGL)=1712.389 | | E(DIHE)=1294.751 E(IMPR)=139.248 E(VDW )=264.845 E(ELEC)=-13743.400 | | E(HARM)=0.000 E(CDIH)=10.687 E(NCS )=0.000 E(NOE )=52.493 | | 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)=-2354.025 E(kin)=6061.541 temperature=500.009 | | Etotal =-8415.565 grad(E)=34.039 E(BOND)=1807.067 E(ANGL)=1691.438 | | E(DIHE)=1291.471 E(IMPR)=138.132 E(VDW )=247.394 E(ELEC)=-13660.287 | | E(HARM)=0.000 E(CDIH)=12.351 E(NCS )=0.000 E(NOE )=56.869 | | 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 50 steps ----------------------- | E(kin)+E(total)=12.837 E(kin)=28.890 temperature=2.383 | | Etotal =31.437 grad(E)=0.287 E(BOND)=47.646 E(ANGL)=15.977 | | E(DIHE)=3.143 E(IMPR)=4.593 E(VDW )=28.541 E(ELEC)=42.498 | | E(HARM)=0.000 E(CDIH)=2.730 E(NCS )=0.000 E(NOE )=7.356 | | 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 1400 steps ----------------------------- | E(kin)+E(total)=-2035.002 E(kin)=6071.351 temperature=500.818 | | Etotal =-8106.352 grad(E)=34.398 E(BOND)=1844.307 E(ANGL)=1716.251 | | E(DIHE)=1376.028 E(IMPR)=145.791 E(VDW )=405.929 E(ELEC)=-13667.723 | | E(HARM)=0.000 E(CDIH)=13.544 E(NCS )=0.000 E(NOE )=59.521 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1400 steps ----------------------- | E(kin)+E(total)=530.040 E(kin)=44.743 temperature=3.691 | | Etotal =516.534 grad(E)=0.713 E(BOND)=78.796 E(ANGL)=42.699 | | E(DIHE)=93.723 E(IMPR)=11.941 E(VDW )=95.376 E(ELEC)=343.346 | | E(HARM)=0.000 E(CDIH)=4.409 E(NCS )=0.000 E(NOE )=9.379 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 493060 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 493178 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 493052 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 492770 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 492355 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1450 at 5.80000 ps -------------------------------- | E(kin)+E(total)=-2343.592 E(kin)=6063.195 temperature=500.146 | | Etotal =-8406.787 grad(E)=34.186 E(BOND)=1840.586 E(ANGL)=1664.193 | | E(DIHE)=1307.776 E(IMPR)=146.753 E(VDW )=304.689 E(ELEC)=-13731.024 | | E(HARM)=0.000 E(CDIH)=13.642 E(NCS )=0.000 E(NOE )=46.600 | | 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)=-2357.131 E(kin)=6061.068 temperature=499.970 | | Etotal =-8418.199 grad(E)=33.945 E(BOND)=1808.595 E(ANGL)=1687.552 | | E(DIHE)=1295.971 E(IMPR)=137.539 E(VDW )=319.511 E(ELEC)=-13741.471 | | E(HARM)=0.000 E(CDIH)=10.938 E(NCS )=0.000 E(NOE )=63.167 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=23.675 E(kin)=39.255 temperature=3.238 | | Etotal =43.604 grad(E)=0.267 E(BOND)=52.889 E(ANGL)=33.046 | | E(DIHE)=6.664 E(IMPR)=7.065 E(VDW )=22.429 E(ELEC)=46.070 | | E(HARM)=0.000 E(CDIH)=3.563 E(NCS )=0.000 E(NOE )=8.608 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1450 steps ----------------------------- | E(kin)+E(total)=-2046.110 E(kin)=6070.996 temperature=500.789 | | Etotal =-8117.106 grad(E)=34.382 E(BOND)=1843.076 E(ANGL)=1715.262 | | E(DIHE)=1373.267 E(IMPR)=145.506 E(VDW )=402.950 E(ELEC)=-13670.266 | | E(HARM)=0.000 E(CDIH)=13.454 E(NCS )=0.000 E(NOE )=59.646 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1450 steps ----------------------- | E(kin)+E(total)=524.146 E(kin)=44.604 temperature=3.679 | | Etotal =510.794 grad(E)=0.707 E(BOND)=78.318 E(ANGL)=42.725 | | E(DIHE)=93.253 E(IMPR)=11.902 E(VDW )=95.126 E(ELEC)=337.750 | | E(HARM)=0.000 E(CDIH)=4.408 E(NCS )=0.000 E(NOE )=9.377 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 492069 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 491662 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 491169 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 491039 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1500 at 6.00000 ps -------------------------------- | E(kin)+E(total)=-2291.659 E(kin)=6133.443 temperature=505.940 | | Etotal =-8425.102 grad(E)=33.867 E(BOND)=1808.489 E(ANGL)=1630.175 | | E(DIHE)=1290.009 E(IMPR)=145.500 E(VDW )=273.597 E(ELEC)=-13649.345 | | E(HARM)=0.000 E(CDIH)=14.311 E(NCS )=0.000 E(NOE )=62.162 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2307.289 E(kin)=6056.832 temperature=499.621 | | Etotal =-8364.121 grad(E)=34.046 E(BOND)=1813.408 E(ANGL)=1678.380 | | E(DIHE)=1304.672 E(IMPR)=145.361 E(VDW )=340.499 E(ELEC)=-13718.874 | | E(HARM)=0.000 E(CDIH)=12.629 E(NCS )=0.000 E(NOE )=59.804 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=33.228 E(kin)=38.350 temperature=3.163 | | Etotal =46.497 grad(E)=0.240 E(BOND)=47.913 E(ANGL)=18.836 | | E(DIHE)=6.963 E(IMPR)=3.721 E(VDW )=40.749 E(ELEC)=46.293 | | E(HARM)=0.000 E(CDIH)=4.130 E(NCS )=0.000 E(NOE )=6.382 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1500 steps ----------------------------- | E(kin)+E(total)=-2054.816 E(kin)=6070.524 temperature=500.750 | | Etotal =-8125.340 grad(E)=34.371 E(BOND)=1842.087 E(ANGL)=1714.032 | | E(DIHE)=1370.981 E(IMPR)=145.501 E(VDW )=400.868 E(ELEC)=-13671.886 | | E(HARM)=0.000 E(CDIH)=13.426 E(NCS )=0.000 E(NOE )=59.652 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1500 steps ----------------------- | E(kin)+E(total)=517.500 E(kin)=44.483 temperature=3.669 | | Etotal =504.233 grad(E)=0.699 E(BOND)=77.679 E(ANGL)=42.664 | | E(DIHE)=92.517 E(IMPR)=11.722 E(VDW )=94.490 E(ELEC)=332.296 | | E(HARM)=0.000 E(CDIH)=4.401 E(NCS )=0.000 E(NOE )=9.293 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 490675 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 490231 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 489746 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 489421 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 488863 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1550 at 6.20000 ps -------------------------------- | E(kin)+E(total)=-2295.813 E(kin)=5998.325 temperature=494.795 | | Etotal =-8294.138 grad(E)=34.159 E(BOND)=1824.913 E(ANGL)=1716.559 | | E(DIHE)=1297.062 E(IMPR)=138.278 E(VDW )=283.406 E(ELEC)=-13614.008 | | E(HARM)=0.000 E(CDIH)=3.891 E(NCS )=0.000 E(NOE )=55.761 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2333.870 E(kin)=6058.249 temperature=499.738 | | Etotal =-8392.119 grad(E)=34.029 E(BOND)=1799.281 E(ANGL)=1685.752 | | E(DIHE)=1291.831 E(IMPR)=137.988 E(VDW )=269.300 E(ELEC)=-13649.425 | | E(HARM)=0.000 E(CDIH)=11.464 E(NCS )=0.000 E(NOE )=61.692 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=28.567 E(kin)=52.227 temperature=4.308 | | Etotal =57.423 grad(E)=0.341 E(BOND)=37.420 E(ANGL)=24.580 | | E(DIHE)=9.733 E(IMPR)=3.969 E(VDW )=27.968 E(ELEC)=22.761 | | E(HARM)=0.000 E(CDIH)=3.905 E(NCS )=0.000 E(NOE )=7.351 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1550 steps ----------------------------- | E(kin)+E(total)=-2063.817 E(kin)=6070.128 temperature=500.718 | | Etotal =-8133.945 grad(E)=34.360 E(BOND)=1840.706 E(ANGL)=1713.120 | | E(DIHE)=1368.427 E(IMPR)=145.259 E(VDW )=396.624 E(ELEC)=-13671.162 | | E(HARM)=0.000 E(CDIH)=13.363 E(NCS )=0.000 E(NOE )=59.718 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1550 steps ----------------------- | E(kin)+E(total)=511.493 E(kin)=44.806 temperature=3.696 | | Etotal =498.375 grad(E)=0.693 E(BOND)=77.083 E(ANGL)=42.496 | | E(DIHE)=92.098 E(IMPR)=11.629 E(VDW )=95.948 E(ELEC)=326.942 | | E(HARM)=0.000 E(CDIH)=4.400 E(NCS )=0.000 E(NOE )=9.244 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 488685 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 488352 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 488068 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 487931 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1600 at 6.40000 ps -------------------------------- | E(kin)+E(total)=-2205.860 E(kin)=6046.231 temperature=498.746 | | Etotal =-8252.091 grad(E)=34.482 E(BOND)=1814.150 E(ANGL)=1680.939 | | E(DIHE)=1309.852 E(IMPR)=135.532 E(VDW )=263.115 E(ELEC)=-13527.815 | | E(HARM)=0.000 E(CDIH)=20.980 E(NCS )=0.000 E(NOE )=51.156 | | 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)=-2213.578 E(kin)=6052.481 temperature=499.262 | | Etotal =-8266.059 grad(E)=34.215 E(BOND)=1817.112 E(ANGL)=1696.976 | | E(DIHE)=1312.298 E(IMPR)=137.209 E(VDW )=313.805 E(ELEC)=-13605.682 | | E(HARM)=0.000 E(CDIH)=13.862 E(NCS )=0.000 E(NOE )=48.362 | | 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)=29.039 E(kin)=42.293 temperature=3.489 | | Etotal =41.030 grad(E)=0.211 E(BOND)=35.881 E(ANGL)=30.328 | | E(DIHE)=7.714 E(IMPR)=3.128 E(VDW )=25.665 E(ELEC)=47.743 | | E(HARM)=0.000 E(CDIH)=3.143 E(NCS )=0.000 E(NOE )=6.141 | | 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 1600 steps ----------------------------- | E(kin)+E(total)=-2068.497 E(kin)=6069.577 temperature=500.672 | | Etotal =-8138.074 grad(E)=34.356 E(BOND)=1839.968 E(ANGL)=1712.615 | | E(DIHE)=1366.673 E(IMPR)=145.007 E(VDW )=394.036 E(ELEC)=-13669.116 | | E(HARM)=0.000 E(CDIH)=13.379 E(NCS )=0.000 E(NOE )=59.363 | | 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 1600 steps ----------------------- | E(kin)+E(total)=504.137 E(kin)=44.835 temperature=3.698 | | Etotal =491.118 grad(E)=0.683 E(BOND)=76.244 E(ANGL)=42.263 | | E(DIHE)=91.182 E(IMPR)=11.545 E(VDW )=95.637 E(ELEC)=322.105 | | E(HARM)=0.000 E(CDIH)=4.367 E(NCS )=0.000 E(NOE )=9.374 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 487917 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 487637 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 487386 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 487147 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 486784 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1650 at 6.60000 ps -------------------------------- | E(kin)+E(total)=-2218.060 E(kin)=5982.155 temperature=493.461 | | Etotal =-8200.215 grad(E)=34.625 E(BOND)=1866.272 E(ANGL)=1732.003 | | E(DIHE)=1298.107 E(IMPR)=146.458 E(VDW )=288.343 E(ELEC)=-13610.548 | | E(HARM)=0.000 E(CDIH)=22.010 E(NCS )=0.000 E(NOE )=57.140 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2181.127 E(kin)=6061.307 temperature=499.990 | | Etotal =-8242.433 grad(E)=34.367 E(BOND)=1825.792 E(ANGL)=1707.274 | | E(DIHE)=1299.738 E(IMPR)=142.663 E(VDW )=286.232 E(ELEC)=-13575.168 | | E(HARM)=0.000 E(CDIH)=13.348 E(NCS )=0.000 E(NOE )=57.687 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=29.491 E(kin)=45.004 temperature=3.712 | | Etotal =50.616 grad(E)=0.270 E(BOND)=41.120 E(ANGL)=23.806 | | E(DIHE)=3.002 E(IMPR)=5.844 E(VDW )=19.141 E(ELEC)=38.161 | | E(HARM)=0.000 E(CDIH)=5.075 E(NCS )=0.000 E(NOE )=5.896 | | 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 1650 steps ----------------------------- | E(kin)+E(total)=-2071.910 E(kin)=6069.326 temperature=500.651 | | Etotal =-8141.236 grad(E)=34.356 E(BOND)=1839.539 E(ANGL)=1712.454 | | E(DIHE)=1364.645 E(IMPR)=144.936 E(VDW )=390.769 E(ELEC)=-13666.269 | | E(HARM)=0.000 E(CDIH)=13.378 E(NCS )=0.000 E(NOE )=59.312 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1650 steps ----------------------- | E(kin)+E(total)=496.842 E(kin)=44.862 temperature=3.701 | | Etotal =484.031 grad(E)=0.675 E(BOND)=75.460 E(ANGL)=41.833 | | E(DIHE)=90.521 E(IMPR)=11.421 E(VDW )=96.031 E(ELEC)=317.665 | | E(HARM)=0.000 E(CDIH)=4.390 E(NCS )=0.000 E(NOE )=9.292 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 486680 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 486399 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 486112 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 485641 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1700 at 6.80000 ps -------------------------------- | E(kin)+E(total)=-2292.944 E(kin)=6123.767 temperature=505.142 | | Etotal =-8416.712 grad(E)=34.019 E(BOND)=1774.723 E(ANGL)=1631.019 | | E(DIHE)=1313.559 E(IMPR)=141.588 E(VDW )=297.166 E(ELEC)=-13629.769 | | E(HARM)=0.000 E(CDIH)=11.170 E(NCS )=0.000 E(NOE )=43.831 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2246.835 E(kin)=6072.944 temperature=500.950 | | Etotal =-8319.779 grad(E)=34.380 E(BOND)=1831.086 E(ANGL)=1676.076 | | E(DIHE)=1306.487 E(IMPR)=141.206 E(VDW )=256.371 E(ELEC)=-13596.341 | | E(HARM)=0.000 E(CDIH)=15.467 E(NCS )=0.000 E(NOE )=49.869 | | 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 50 steps ----------------------- | E(kin)+E(total)=31.598 E(kin)=38.108 temperature=3.144 | | Etotal =48.015 grad(E)=0.233 E(BOND)=43.490 E(ANGL)=31.499 | | E(DIHE)=6.284 E(IMPR)=2.322 E(VDW )=29.742 E(ELEC)=44.506 | | E(HARM)=0.000 E(CDIH)=5.079 E(NCS )=0.000 E(NOE )=3.737 | | 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 1700 steps ----------------------------- | E(kin)+E(total)=-2077.055 E(kin)=6069.432 temperature=500.660 | | Etotal =-8146.488 grad(E)=34.357 E(BOND)=1839.290 E(ANGL)=1711.384 | | E(DIHE)=1362.935 E(IMPR)=144.827 E(VDW )=386.816 E(ELEC)=-13664.212 | | E(HARM)=0.000 E(CDIH)=13.439 E(NCS )=0.000 E(NOE )=59.034 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1700 steps ----------------------- | E(kin)+E(total)=490.402 E(kin)=44.683 temperature=3.686 | | Etotal =477.883 grad(E)=0.666 E(BOND)=74.729 E(ANGL)=42.018 | | E(DIHE)=89.726 E(IMPR)=11.276 E(VDW )=97.429 E(ELEC)=313.275 | | E(HARM)=0.000 E(CDIH)=4.426 E(NCS )=0.000 E(NOE )=9.314 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 485258 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 485243 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 484860 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 484742 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 484620 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1750 at 7.00000 ps -------------------------------- | E(kin)+E(total)=-2258.493 E(kin)=6042.726 temperature=498.457 | | Etotal =-8301.219 grad(E)=34.432 E(BOND)=1830.453 E(ANGL)=1695.994 | | E(DIHE)=1294.850 E(IMPR)=146.997 E(VDW )=296.422 E(ELEC)=-13644.116 | | E(HARM)=0.000 E(CDIH)=10.114 E(NCS )=0.000 E(NOE )=68.067 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2291.758 E(kin)=6056.021 temperature=499.554 | | Etotal =-8347.780 grad(E)=34.386 E(BOND)=1831.458 E(ANGL)=1656.294 | | E(DIHE)=1308.013 E(IMPR)=141.338 E(VDW )=324.488 E(ELEC)=-13673.080 | | E(HARM)=0.000 E(CDIH)=12.447 E(NCS )=0.000 E(NOE )=51.261 | | 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)=18.579 E(kin)=35.324 temperature=2.914 | | Etotal =38.839 grad(E)=0.193 E(BOND)=46.806 E(ANGL)=32.206 | | E(DIHE)=5.846 E(IMPR)=4.198 E(VDW )=19.270 E(ELEC)=46.421 | | E(HARM)=0.000 E(CDIH)=3.885 E(NCS )=0.000 E(NOE )=10.417 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1750 steps ----------------------------- | E(kin)+E(total)=-2083.190 E(kin)=6069.049 temperature=500.629 | | Etotal =-8152.239 grad(E)=34.358 E(BOND)=1839.066 E(ANGL)=1709.810 | | E(DIHE)=1361.365 E(IMPR)=144.727 E(VDW )=385.035 E(ELEC)=-13664.465 | | E(HARM)=0.000 E(CDIH)=13.411 E(NCS )=0.000 E(NOE )=58.812 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1750 steps ----------------------- | E(kin)+E(total)=484.678 E(kin)=44.499 temperature=3.671 | | Etotal =472.245 grad(E)=0.657 E(BOND)=74.089 E(ANGL)=42.766 | | E(DIHE)=88.913 E(IMPR)=11.152 E(VDW )=96.641 E(ELEC)=308.870 | | E(HARM)=0.000 E(CDIH)=4.415 E(NCS )=0.000 E(NOE )=9.437 | | 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 484432 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 484237 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 484298 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 484307 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1800 at 7.20000 ps -------------------------------- | E(kin)+E(total)=-2167.922 E(kin)=6064.346 temperature=500.241 | | Etotal =-8232.268 grad(E)=34.236 E(BOND)=1759.834 E(ANGL)=1697.736 | | E(DIHE)=1285.696 E(IMPR)=135.756 E(VDW )=264.514 E(ELEC)=-13447.261 | | E(HARM)=0.000 E(CDIH)=8.377 E(NCS )=0.000 E(NOE )=63.080 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2216.356 E(kin)=6050.446 temperature=499.094 | | Etotal =-8266.801 grad(E)=34.459 E(BOND)=1840.395 E(ANGL)=1685.843 | | E(DIHE)=1296.810 E(IMPR)=138.390 E(VDW )=304.359 E(ELEC)=-13612.370 | | E(HARM)=0.000 E(CDIH)=12.850 E(NCS )=0.000 E(NOE )=66.923 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=31.232 E(kin)=38.287 temperature=3.158 | | Etotal =48.207 grad(E)=0.249 E(BOND)=46.721 E(ANGL)=30.846 | | E(DIHE)=5.609 E(IMPR)=6.822 E(VDW )=12.735 E(ELEC)=57.860 | | E(HARM)=0.000 E(CDIH)=5.090 E(NCS )=0.000 E(NOE )=6.812 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1800 steps ----------------------------- | E(kin)+E(total)=-2086.889 E(kin)=6068.532 temperature=500.586 | | Etotal =-8155.421 grad(E)=34.360 E(BOND)=1839.103 E(ANGL)=1709.144 | | E(DIHE)=1359.572 E(IMPR)=144.551 E(VDW )=382.794 E(ELEC)=-13663.018 | | E(HARM)=0.000 E(CDIH)=13.395 E(NCS )=0.000 E(NOE )=59.037 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1800 steps ----------------------- | E(kin)+E(total)=478.428 E(kin)=44.443 temperature=3.666 | | Etotal =466.090 grad(E)=0.649 E(BOND)=73.467 E(ANGL)=42.662 | | E(DIHE)=88.314 E(IMPR)=11.104 E(VDW )=96.231 E(ELEC)=304.823 | | E(HARM)=0.000 E(CDIH)=4.436 E(NCS )=0.000 E(NOE )=9.468 | | 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 484307 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 484340 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 484162 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 484189 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1850 at 7.40000 ps -------------------------------- | E(kin)+E(total)=-2092.897 E(kin)=6142.695 temperature=506.704 | | Etotal =-8235.593 grad(E)=34.643 E(BOND)=1819.161 E(ANGL)=1632.071 | | E(DIHE)=1306.008 E(IMPR)=144.602 E(VDW )=204.212 E(ELEC)=-13419.054 | | E(HARM)=0.000 E(CDIH)=11.441 E(NCS )=0.000 E(NOE )=65.966 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2069.980 E(kin)=6055.387 temperature=499.502 | | Etotal =-8125.367 grad(E)=34.576 E(BOND)=1856.020 E(ANGL)=1708.909 | | E(DIHE)=1297.889 E(IMPR)=143.666 E(VDW )=283.320 E(ELEC)=-13488.873 | | E(HARM)=0.000 E(CDIH)=12.742 E(NCS )=0.000 E(NOE )=60.960 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=34.956 E(kin)=41.650 temperature=3.436 | | Etotal =42.055 grad(E)=0.248 E(BOND)=39.382 E(ANGL)=31.743 | | E(DIHE)=8.264 E(IMPR)=7.386 E(VDW )=30.674 E(ELEC)=44.111 | | E(HARM)=0.000 E(CDIH)=3.744 E(NCS )=0.000 E(NOE )=6.950 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1850 steps ----------------------------- | E(kin)+E(total)=-2086.432 E(kin)=6068.177 temperature=500.557 | | Etotal =-8154.609 grad(E)=34.366 E(BOND)=1839.561 E(ANGL)=1709.138 | | E(DIHE)=1357.905 E(IMPR)=144.527 E(VDW )=380.106 E(ELEC)=-13658.312 | | E(HARM)=0.000 E(CDIH)=13.378 E(NCS )=0.000 E(NOE )=59.089 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1850 steps ----------------------- | E(kin)+E(total)=471.961 E(kin)=44.421 temperature=3.664 | | Etotal =459.826 grad(E)=0.643 E(BOND)=72.807 E(ANGL)=42.404 | | E(DIHE)=87.695 E(IMPR)=11.021 E(VDW )=96.414 E(ELEC)=302.086 | | E(HARM)=0.000 E(CDIH)=4.420 E(NCS )=0.000 E(NOE )=9.414 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 484013 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 484160 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 483920 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 483784 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 484023 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1900 at 7.60000 ps -------------------------------- | E(kin)+E(total)=-2002.933 E(kin)=5994.745 temperature=494.499 | | Etotal =-7997.678 grad(E)=34.625 E(BOND)=1825.095 E(ANGL)=1756.254 | | E(DIHE)=1294.768 E(IMPR)=141.939 E(VDW )=168.618 E(ELEC)=-13245.141 | | E(HARM)=0.000 E(CDIH)=5.695 E(NCS )=0.000 E(NOE )=55.095 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2053.591 E(kin)=6046.249 temperature=498.748 | | Etotal =-8099.840 grad(E)=34.596 E(BOND)=1850.683 E(ANGL)=1707.843 | | E(DIHE)=1294.057 E(IMPR)=140.303 E(VDW )=179.988 E(ELEC)=-13347.127 | | E(HARM)=0.000 E(CDIH)=11.900 E(NCS )=0.000 E(NOE )=62.513 | | 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)=47.939 E(kin)=31.261 temperature=2.579 | | Etotal =55.298 grad(E)=0.193 E(BOND)=31.478 E(ANGL)=30.521 | | E(DIHE)=11.850 E(IMPR)=3.655 E(VDW )=18.134 E(ELEC)=53.185 | | E(HARM)=0.000 E(CDIH)=4.261 E(NCS )=0.000 E(NOE )=8.548 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1900 steps ----------------------------- | E(kin)+E(total)=-2085.567 E(kin)=6067.600 temperature=500.509 | | Etotal =-8153.168 grad(E)=34.372 E(BOND)=1839.853 E(ANGL)=1709.103 | | E(DIHE)=1356.225 E(IMPR)=144.416 E(VDW )=374.839 E(ELEC)=-13650.123 | | E(HARM)=0.000 E(CDIH)=13.339 E(NCS )=0.000 E(NOE )=59.179 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1900 steps ----------------------- | E(kin)+E(total)=465.804 E(kin)=44.265 temperature=3.651 | | Etotal =453.908 grad(E)=0.636 E(BOND)=72.046 E(ANGL)=42.135 | | E(DIHE)=87.156 E(IMPR)=10.912 E(VDW )=100.429 E(ELEC)=302.341 | | E(HARM)=0.000 E(CDIH)=4.422 E(NCS )=0.000 E(NOE )=9.408 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 484113 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 484224 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 484207 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 484235 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1950 at 7.80000 ps -------------------------------- | E(kin)+E(total)=-2096.899 E(kin)=6064.326 temperature=500.239 | | Etotal =-8161.225 grad(E)=34.536 E(BOND)=1850.468 E(ANGL)=1720.387 | | E(DIHE)=1282.756 E(IMPR)=140.182 E(VDW )=222.648 E(ELEC)=-13457.805 | | E(HARM)=0.000 E(CDIH)=13.214 E(NCS )=0.000 E(NOE )=66.924 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1958.810 E(kin)=6074.577 temperature=501.085 | | Etotal =-8033.387 grad(E)=34.785 E(BOND)=1861.725 E(ANGL)=1726.785 | | E(DIHE)=1299.427 E(IMPR)=139.904 E(VDW )=178.520 E(ELEC)=-13312.715 | | E(HARM)=0.000 E(CDIH)=12.750 E(NCS )=0.000 E(NOE )=60.216 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=65.271 E(kin)=57.572 temperature=4.749 | | Etotal =95.268 grad(E)=0.330 E(BOND)=33.757 E(ANGL)=34.368 | | E(DIHE)=13.319 E(IMPR)=4.063 E(VDW )=30.991 E(ELEC)=98.147 | | E(HARM)=0.000 E(CDIH)=4.334 E(NCS )=0.000 E(NOE )=4.664 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1950 steps ----------------------------- | E(kin)+E(total)=-2082.317 E(kin)=6067.779 temperature=500.524 | | Etotal =-8150.096 grad(E)=34.383 E(BOND)=1840.414 E(ANGL)=1709.557 | | E(DIHE)=1354.768 E(IMPR)=144.300 E(VDW )=369.806 E(ELEC)=-13641.471 | | E(HARM)=0.000 E(CDIH)=13.324 E(NCS )=0.000 E(NOE )=59.206 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1950 steps ----------------------- | E(kin)+E(total)=460.349 E(kin)=44.669 temperature=3.685 | | Etotal =448.710 grad(E)=0.634 E(BOND)=71.405 E(ANGL)=42.047 | | E(DIHE)=86.525 E(IMPR)=10.814 E(VDW )=103.994 E(ELEC)=303.574 | | E(HARM)=0.000 E(CDIH)=4.421 E(NCS )=0.000 E(NOE )=9.318 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 484379 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 484411 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 484553 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 484588 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 484417 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 2000 at 8.00000 ps -------------------------------- | E(kin)+E(total)=-2001.209 E(kin)=6041.143 temperature=498.327 | | Etotal =-8042.352 grad(E)=34.972 E(BOND)=1925.381 E(ANGL)=1709.158 | | E(DIHE)=1314.506 E(IMPR)=138.279 E(VDW )=267.737 E(ELEC)=-13462.046 | | E(HARM)=0.000 E(CDIH)=11.541 E(NCS )=0.000 E(NOE )=53.091 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2032.443 E(kin)=6049.368 temperature=499.005 | | Etotal =-8081.811 grad(E)=34.697 E(BOND)=1857.736 E(ANGL)=1733.270 | | E(DIHE)=1299.954 E(IMPR)=138.063 E(VDW )=257.982 E(ELEC)=-13435.327 | | E(HARM)=0.000 E(CDIH)=12.586 E(NCS )=0.000 E(NOE )=53.924 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=29.558 E(kin)=32.700 temperature=2.697 | | Etotal =35.849 grad(E)=0.169 E(BOND)=41.311 E(ANGL)=29.080 | | E(DIHE)=11.535 E(IMPR)=3.949 E(VDW )=12.896 E(ELEC)=28.857 | | E(HARM)=0.000 E(CDIH)=3.345 E(NCS )=0.000 E(NOE )=7.956 | | 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 2000 steps ----------------------------- | E(kin)+E(total)=-2081.070 E(kin)=6067.319 temperature=500.486 | | Etotal =-8148.389 grad(E)=34.391 E(BOND)=1840.847 E(ANGL)=1710.150 | | E(DIHE)=1353.398 E(IMPR)=144.144 E(VDW )=367.010 E(ELEC)=-13636.318 | | E(HARM)=0.000 E(CDIH)=13.305 E(NCS )=0.000 E(NOE )=59.074 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 2000 steps ----------------------- | E(kin)+E(total)=454.649 E(kin)=44.502 temperature=3.671 | | Etotal =443.231 grad(E)=0.628 E(BOND)=70.861 E(ANGL)=41.936 | | E(DIHE)=85.883 E(IMPR)=10.740 E(VDW )=104.180 E(ELEC)=301.513 | | E(HARM)=0.000 E(CDIH)=4.398 E(NCS )=0.000 E(NOE )=9.323 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 23.01783 -2.90462 4.38781 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: 4067 atoms have been selected out of 4067 SELRPN: 4067 atoms have been selected out of 4067 CONS> interaction ( resname ANI) ( resname ANI) weights * 1 end SELRPN: 0 atoms have been selected out of 4067 SELRPN: 0 atoms have been selected out of 4067 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 4067 SELRPN: 695 atoms have been selected out of 4067 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 4067 SELRPN: 695 atoms have been selected out of 4067 SELRPN: 695 atoms have been selected out of 4067 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4067 atoms have been selected out of 4067 SELRPN: 4067 atoms have been selected out of 4067 SELRPN: 4067 atoms have been selected out of 4067 SELRPN: 4067 atoms have been selected out of 4067 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 4067 SELRPN: 7 atoms have been selected out of 4067 SELRPN: 7 atoms have been selected out of 4067 SELRPN: 7 atoms have been selected out of 4067 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 4067 SELRPN: 8 atoms have been selected out of 4067 SELRPN: 8 atoms have been selected out of 4067 SELRPN: 8 atoms have been selected out of 4067 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 4067 SELRPN: 10 atoms have been selected out of 4067 SELRPN: 10 atoms have been selected out of 4067 SELRPN: 10 atoms have been selected out of 4067 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 4067 SELRPN: 3 atoms have been selected out of 4067 SELRPN: 3 atoms have been selected out of 4067 SELRPN: 3 atoms have been selected out of 4067 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 81 atoms have been selected out of 4067 SELRPN: 90 atoms have been selected out of 4067 SELRPN: 90 atoms have been selected out of 4067 SELRPN: 81 atoms have been selected out of 4067 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 89 atoms have been selected out of 4067 SELRPN: 90 atoms have been selected out of 4067 SELRPN: 90 atoms have been selected out of 4067 SELRPN: 90 atoms have been selected out of 4067 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 87 atoms have been selected out of 4067 SELRPN: 90 atoms have been selected out of 4067 SELRPN: 90 atoms have been selected out of 4067 SELRPN: 90 atoms have been selected out of 4067 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 90 atoms have been selected out of 4067 SELRPN: 90 atoms have been selected out of 4067 SELRPN: 90 atoms have been selected out of 4067 SELRPN: 90 atoms have been selected out of 4067 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 21 atoms have been selected out of 4067 SELRPN: 90 atoms have been selected out of 4067 SELRPN: 90 atoms have been selected out of 4067 SELRPN: 90 atoms have been selected out of 4067 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4067 atoms have been selected out of 4067 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4067 atoms have been selected out of 4067 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4067 atoms have been selected out of 4067 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= 12201 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 23.01783 -2.90462 4.38781 velocity [A/ps] : -0.06157 -0.00162 -0.00473 ang. mom. [amu A/ps] : 31692.19145-128617.67718 10357.59143 kin. ener. [Kcal/mol] : 0.92716 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 23.01783 -2.90462 4.38781 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 10434 exclusions, 3543 interactions(1-4) and 6891 GB exclusions NBONDS: found 484417 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)=-1005.085 E(kin)=6089.906 temperature=502.349 | | Etotal =-7094.991 grad(E)=34.472 E(BOND)=1889.669 E(ANGL)=1760.582 | | E(DIHE)=2190.844 E(IMPR)=193.591 E(VDW )=267.737 E(ELEC)=-13462.046 | | E(HARM)=0.000 E(CDIH)=11.541 E(NCS )=0.000 E(NOE )=53.091 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 484593 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 484697 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 484914 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 484912 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-1258.725 E(kin)=6100.418 temperature=503.216 | | Etotal =-7359.143 grad(E)=34.303 E(BOND)=1912.967 E(ANGL)=1597.685 | | E(DIHE)=2067.080 E(IMPR)=181.939 E(VDW )=232.639 E(ELEC)=-13441.289 | | E(HARM)=0.000 E(CDIH)=23.774 E(NCS )=0.000 E(NOE )=66.062 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1130.935 E(kin)=6092.974 temperature=502.602 | | Etotal =-7223.909 grad(E)=35.122 E(BOND)=1887.773 E(ANGL)=1746.623 | | E(DIHE)=2075.128 E(IMPR)=184.172 E(VDW )=263.471 E(ELEC)=-13456.838 | | E(HARM)=0.000 E(CDIH)=16.360 E(NCS )=0.000 E(NOE )=59.403 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=95.494 E(kin)=49.524 temperature=4.085 | | Etotal =104.863 grad(E)=0.547 E(BOND)=41.289 E(ANGL)=64.019 | | E(DIHE)=42.357 E(IMPR)=6.406 E(VDW )=19.071 E(ELEC)=27.567 | | E(HARM)=0.000 E(CDIH)=4.949 E(NCS )=0.000 E(NOE )=4.493 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 485042 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 485110 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 485313 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 485353 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-1147.221 E(kin)=6119.428 temperature=504.784 | | Etotal =-7266.649 grad(E)=34.693 E(BOND)=1874.990 E(ANGL)=1667.562 | | E(DIHE)=2032.040 E(IMPR)=173.841 E(VDW )=263.778 E(ELEC)=-13343.775 | | E(HARM)=0.000 E(CDIH)=13.472 E(NCS )=0.000 E(NOE )=51.442 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1224.864 E(kin)=6049.538 temperature=499.019 | | Etotal =-7274.402 grad(E)=34.899 E(BOND)=1868.399 E(ANGL)=1708.061 | | E(DIHE)=2043.539 E(IMPR)=170.144 E(VDW )=281.575 E(ELEC)=-13419.892 | | E(HARM)=0.000 E(CDIH)=14.517 E(NCS )=0.000 E(NOE )=59.255 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=49.749 E(kin)=46.226 temperature=3.813 | | Etotal =69.842 grad(E)=0.382 E(BOND)=32.954 E(ANGL)=39.177 | | E(DIHE)=12.329 E(IMPR)=5.497 E(VDW )=17.379 E(ELEC)=59.592 | | E(HARM)=0.000 E(CDIH)=4.237 E(NCS )=0.000 E(NOE )=13.146 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-1177.900 E(kin)=6071.256 temperature=500.811 | | Etotal =-7249.155 grad(E)=35.011 E(BOND)=1878.086 E(ANGL)=1727.342 | | E(DIHE)=2059.333 E(IMPR)=177.158 E(VDW )=272.523 E(ELEC)=-13438.365 | | E(HARM)=0.000 E(CDIH)=15.439 E(NCS )=0.000 E(NOE )=59.329 | | 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 100 steps ----------------------- | E(kin)+E(total)=89.458 E(kin)=52.597 temperature=4.339 | | Etotal =92.598 grad(E)=0.484 E(BOND)=38.590 E(ANGL)=56.466 | | E(DIHE)=34.965 E(IMPR)=9.210 E(VDW )=20.367 E(ELEC)=49.968 | | E(HARM)=0.000 E(CDIH)=4.698 E(NCS )=0.000 E(NOE )=9.824 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 485316 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 485421 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 485312 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 485185 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 485434 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-1278.461 E(kin)=6065.054 temperature=500.299 | | Etotal =-7343.516 grad(E)=35.112 E(BOND)=1890.417 E(ANGL)=1672.117 | | E(DIHE)=2007.709 E(IMPR)=188.665 E(VDW )=255.323 E(ELEC)=-13420.085 | | E(HARM)=0.000 E(CDIH)=10.375 E(NCS )=0.000 E(NOE )=51.963 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1197.200 E(kin)=6077.482 temperature=501.324 | | Etotal =-7274.681 grad(E)=34.914 E(BOND)=1863.007 E(ANGL)=1730.528 | | E(DIHE)=2019.091 E(IMPR)=177.933 E(VDW )=222.050 E(ELEC)=-13363.289 | | E(HARM)=0.000 E(CDIH)=14.558 E(NCS )=0.000 E(NOE )=61.440 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=47.687 E(kin)=45.412 temperature=3.746 | | Etotal =67.731 grad(E)=0.304 E(BOND)=35.037 E(ANGL)=44.652 | | E(DIHE)=11.011 E(IMPR)=7.348 E(VDW )=27.497 E(ELEC)=31.983 | | E(HARM)=0.000 E(CDIH)=4.089 E(NCS )=0.000 E(NOE )=7.698 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-1184.333 E(kin)=6073.331 temperature=500.982 | | Etotal =-7257.664 grad(E)=34.978 E(BOND)=1873.060 E(ANGL)=1728.404 | | E(DIHE)=2045.919 E(IMPR)=177.416 E(VDW )=255.699 E(ELEC)=-13413.340 | | E(HARM)=0.000 E(CDIH)=15.145 E(NCS )=0.000 E(NOE )=60.032 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=78.587 E(kin)=50.401 temperature=4.158 | | Etotal =85.967 grad(E)=0.435 E(BOND)=38.112 E(ANGL)=52.844 | | E(DIHE)=34.862 E(IMPR)=8.642 E(VDW )=33.086 E(ELEC)=57.080 | | E(HARM)=0.000 E(CDIH)=4.523 E(NCS )=0.000 E(NOE )=9.224 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 485236 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 485298 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 485404 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 485520 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-1337.935 E(kin)=6059.770 temperature=499.863 | | Etotal =-7397.704 grad(E)=34.767 E(BOND)=1804.919 E(ANGL)=1767.806 | | E(DIHE)=2047.818 E(IMPR)=166.397 E(VDW )=335.918 E(ELEC)=-13592.436 | | E(HARM)=0.000 E(CDIH)=7.052 E(NCS )=0.000 E(NOE )=64.821 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1324.693 E(kin)=6068.076 temperature=500.548 | | Etotal =-7392.769 grad(E)=34.746 E(BOND)=1862.187 E(ANGL)=1720.797 | | E(DIHE)=2020.620 E(IMPR)=176.885 E(VDW )=283.758 E(ELEC)=-13525.237 | | E(HARM)=0.000 E(CDIH)=11.630 E(NCS )=0.000 E(NOE )=56.590 | | 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)=23.902 E(kin)=35.874 temperature=2.959 | | Etotal =38.439 grad(E)=0.247 E(BOND)=31.386 E(ANGL)=34.515 | | E(DIHE)=10.235 E(IMPR)=11.200 E(VDW )=16.910 E(ELEC)=53.225 | | E(HARM)=0.000 E(CDIH)=3.893 E(NCS )=0.000 E(NOE )=9.451 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-1219.423 E(kin)=6072.017 temperature=500.873 | | Etotal =-7291.440 grad(E)=34.920 E(BOND)=1870.342 E(ANGL)=1726.502 | | E(DIHE)=2039.594 E(IMPR)=177.283 E(VDW )=262.714 E(ELEC)=-13441.314 | | E(HARM)=0.000 E(CDIH)=14.267 E(NCS )=0.000 E(NOE )=59.172 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=92.026 E(kin)=47.245 temperature=3.897 | | Etotal =96.616 grad(E)=0.409 E(BOND)=36.849 E(ANGL)=49.021 | | E(DIHE)=32.522 E(IMPR)=9.350 E(VDW )=32.251 E(ELEC)=74.158 | | E(HARM)=0.000 E(CDIH)=4.632 E(NCS )=0.000 E(NOE )=9.400 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 23.01783 -2.90462 4.38781 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 4067 SELRPN: 695 atoms have been selected out of 4067 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 4067 SELRPN: 695 atoms have been selected out of 4067 SELRPN: 695 atoms have been selected out of 4067 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4067 atoms have been selected out of 4067 SELRPN: 4067 atoms have been selected out of 4067 SELRPN: 4067 atoms have been selected out of 4067 SELRPN: 4067 atoms have been selected out of 4067 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 4067 SELRPN: 7 atoms have been selected out of 4067 SELRPN: 7 atoms have been selected out of 4067 SELRPN: 7 atoms have been selected out of 4067 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 4067 SELRPN: 8 atoms have been selected out of 4067 SELRPN: 8 atoms have been selected out of 4067 SELRPN: 8 atoms have been selected out of 4067 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 4067 SELRPN: 10 atoms have been selected out of 4067 SELRPN: 10 atoms have been selected out of 4067 SELRPN: 10 atoms have been selected out of 4067 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 4067 SELRPN: 3 atoms have been selected out of 4067 SELRPN: 3 atoms have been selected out of 4067 SELRPN: 3 atoms have been selected out of 4067 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 81 atoms have been selected out of 4067 SELRPN: 90 atoms have been selected out of 4067 SELRPN: 90 atoms have been selected out of 4067 SELRPN: 81 atoms have been selected out of 4067 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 89 atoms have been selected out of 4067 SELRPN: 90 atoms have been selected out of 4067 SELRPN: 90 atoms have been selected out of 4067 SELRPN: 90 atoms have been selected out of 4067 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 87 atoms have been selected out of 4067 SELRPN: 90 atoms have been selected out of 4067 SELRPN: 90 atoms have been selected out of 4067 SELRPN: 90 atoms have been selected out of 4067 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 90 atoms have been selected out of 4067 SELRPN: 90 atoms have been selected out of 4067 SELRPN: 90 atoms have been selected out of 4067 SELRPN: 90 atoms have been selected out of 4067 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 21 atoms have been selected out of 4067 SELRPN: 90 atoms have been selected out of 4067 SELRPN: 90 atoms have been selected out of 4067 SELRPN: 90 atoms have been selected out of 4067 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4067 atoms have been selected out of 4067 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4067 atoms have been selected out of 4067 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4067 atoms have been selected out of 4067 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= 12201 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 23.01783 -2.90462 4.38781 velocity [A/ps] : -0.02963 -0.03022 0.04038 ang. mom. [amu A/ps] : 74627.52759-243681.30187 79811.14293 kin. ener. [Kcal/mol] : 0.83153 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 23.01783 -2.90462 4.38781 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)=-1541.518 E(kin)=5774.324 temperature=476.317 | | Etotal =-7315.842 grad(E)=34.250 E(BOND)=1769.112 E(ANGL)=1818.916 | | E(DIHE)=2047.818 E(IMPR)=232.956 E(VDW )=335.918 E(ELEC)=-13592.436 | | E(HARM)=0.000 E(CDIH)=7.052 E(NCS )=0.000 E(NOE )=64.821 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 485677 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 485514 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 485547 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 485313 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-1881.426 E(kin)=5711.636 temperature=471.146 | | Etotal =-7593.062 grad(E)=34.472 E(BOND)=1866.543 E(ANGL)=1738.492 | | E(DIHE)=1990.589 E(IMPR)=211.374 E(VDW )=208.687 E(ELEC)=-13691.657 | | E(HARM)=0.000 E(CDIH)=14.275 E(NCS )=0.000 E(NOE )=68.635 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1720.491 E(kin)=5799.921 temperature=478.428 | | Etotal =-7520.411 grad(E)=34.412 E(BOND)=1863.615 E(ANGL)=1694.693 | | E(DIHE)=2024.891 E(IMPR)=214.670 E(VDW )=240.997 E(ELEC)=-13632.943 | | E(HARM)=0.000 E(CDIH)=11.385 E(NCS )=0.000 E(NOE )=62.281 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=122.230 E(kin)=54.511 temperature=4.497 | | Etotal =125.884 grad(E)=0.398 E(BOND)=45.455 E(ANGL)=35.088 | | E(DIHE)=19.519 E(IMPR)=7.910 E(VDW )=45.937 E(ELEC)=31.755 | | E(HARM)=0.000 E(CDIH)=4.013 E(NCS )=0.000 E(NOE )=7.604 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 485564 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 485579 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 485933 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 485969 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-1891.422 E(kin)=5687.771 temperature=469.177 | | Etotal =-7579.193 grad(E)=34.507 E(BOND)=1842.791 E(ANGL)=1727.763 | | E(DIHE)=2028.226 E(IMPR)=209.218 E(VDW )=304.290 E(ELEC)=-13750.772 | | E(HARM)=0.000 E(CDIH)=11.492 E(NCS )=0.000 E(NOE )=47.798 | | 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)=-1910.262 E(kin)=5759.209 temperature=475.070 | | Etotal =-7669.472 grad(E)=34.053 E(BOND)=1830.393 E(ANGL)=1645.616 | | E(DIHE)=2014.710 E(IMPR)=204.048 E(VDW )=262.831 E(ELEC)=-13697.023 | | E(HARM)=0.000 E(CDIH)=11.013 E(NCS )=0.000 E(NOE )=58.940 | | 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)=18.117 E(kin)=35.936 temperature=2.964 | | Etotal =37.852 grad(E)=0.271 E(BOND)=29.877 E(ANGL)=43.955 | | E(DIHE)=7.616 E(IMPR)=5.344 E(VDW )=25.608 E(ELEC)=34.058 | | E(HARM)=0.000 E(CDIH)=3.988 E(NCS )=0.000 E(NOE )=8.140 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-1815.376 E(kin)=5779.565 temperature=476.749 | | Etotal =-7594.941 grad(E)=34.233 E(BOND)=1847.004 E(ANGL)=1670.155 | | E(DIHE)=2019.801 E(IMPR)=209.359 E(VDW )=251.914 E(ELEC)=-13664.983 | | E(HARM)=0.000 E(CDIH)=11.199 E(NCS )=0.000 E(NOE )=60.611 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=128.987 E(kin)=50.456 temperature=4.162 | | Etotal =119.141 grad(E)=0.385 E(BOND)=41.896 E(ANGL)=46.731 | | E(DIHE)=15.665 E(IMPR)=8.589 E(VDW )=38.758 E(ELEC)=45.943 | | E(HARM)=0.000 E(CDIH)=4.005 E(NCS )=0.000 E(NOE )=8.052 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 486318 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 486631 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 486912 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 487265 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-1927.850 E(kin)=5802.112 temperature=478.609 | | Etotal =-7729.962 grad(E)=34.474 E(BOND)=1874.743 E(ANGL)=1591.660 | | E(DIHE)=2034.165 E(IMPR)=214.756 E(VDW )=311.728 E(ELEC)=-13839.438 | | E(HARM)=0.000 E(CDIH)=14.059 E(NCS )=0.000 E(NOE )=68.365 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1904.626 E(kin)=5767.104 temperature=475.721 | | Etotal =-7671.730 grad(E)=34.084 E(BOND)=1837.427 E(ANGL)=1663.774 | | E(DIHE)=2027.412 E(IMPR)=204.172 E(VDW )=343.234 E(ELEC)=-13817.214 | | E(HARM)=0.000 E(CDIH)=12.901 E(NCS )=0.000 E(NOE )=56.564 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=13.119 E(kin)=42.741 temperature=3.526 | | Etotal =45.589 grad(E)=0.375 E(BOND)=37.005 E(ANGL)=32.604 | | E(DIHE)=12.762 E(IMPR)=7.768 E(VDW )=35.964 E(ELEC)=40.141 | | E(HARM)=0.000 E(CDIH)=3.828 E(NCS )=0.000 E(NOE )=6.297 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-1845.126 E(kin)=5775.411 temperature=476.407 | | Etotal =-7620.538 grad(E)=34.183 E(BOND)=1843.812 E(ANGL)=1668.028 | | E(DIHE)=2022.338 E(IMPR)=207.630 E(VDW )=282.354 E(ELEC)=-13715.727 | | E(HARM)=0.000 E(CDIH)=11.766 E(NCS )=0.000 E(NOE )=59.262 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=113.663 E(kin)=48.380 temperature=3.991 | | Etotal =107.080 grad(E)=0.388 E(BOND)=40.584 E(ANGL)=42.652 | | E(DIHE)=15.191 E(IMPR)=8.676 E(VDW )=57.321 E(ELEC)=84.226 | | E(HARM)=0.000 E(CDIH)=4.028 E(NCS )=0.000 E(NOE )=7.751 | | 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 487578 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 487773 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 487815 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 488271 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 488629 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-2004.038 E(kin)=5751.587 temperature=474.442 | | Etotal =-7755.625 grad(E)=33.993 E(BOND)=1853.012 E(ANGL)=1638.118 | | E(DIHE)=2030.484 E(IMPR)=201.622 E(VDW )=380.070 E(ELEC)=-13917.485 | | E(HARM)=0.000 E(CDIH)=10.578 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1993.837 E(kin)=5764.570 temperature=475.512 | | Etotal =-7758.407 grad(E)=34.015 E(BOND)=1840.324 E(ANGL)=1626.808 | | E(DIHE)=2038.687 E(IMPR)=205.747 E(VDW )=362.364 E(ELEC)=-13903.949 | | E(HARM)=0.000 E(CDIH)=9.743 E(NCS )=0.000 E(NOE )=61.869 | | 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 50 steps ----------------------- | E(kin)+E(total)=18.046 E(kin)=37.751 temperature=3.114 | | Etotal =36.239 grad(E)=0.234 E(BOND)=29.655 E(ANGL)=27.062 | | E(DIHE)=10.211 E(IMPR)=3.901 E(VDW )=30.390 E(ELEC)=44.029 | | E(HARM)=0.000 E(CDIH)=2.733 E(NCS )=0.000 E(NOE )=8.125 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-1882.304 E(kin)=5772.701 temperature=476.183 | | Etotal =-7655.005 grad(E)=34.141 E(BOND)=1842.940 E(ANGL)=1657.723 | | E(DIHE)=2026.425 E(IMPR)=207.159 E(VDW )=302.356 E(ELEC)=-13762.782 | | E(HARM)=0.000 E(CDIH)=11.261 E(NCS )=0.000 E(NOE )=59.913 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=117.972 E(kin)=46.193 temperature=3.810 | | Etotal =111.767 grad(E)=0.363 E(BOND)=38.176 E(ANGL)=43.198 | | E(DIHE)=15.788 E(IMPR)=7.805 E(VDW )=62.414 E(ELEC)=111.570 | | E(HARM)=0.000 E(CDIH)=3.847 E(NCS )=0.000 E(NOE )=7.927 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 23.01783 -2.90462 4.38781 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 4067 SELRPN: 695 atoms have been selected out of 4067 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 4067 SELRPN: 695 atoms have been selected out of 4067 SELRPN: 695 atoms have been selected out of 4067 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4067 atoms have been selected out of 4067 SELRPN: 4067 atoms have been selected out of 4067 SELRPN: 4067 atoms have been selected out of 4067 SELRPN: 4067 atoms have been selected out of 4067 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 4067 SELRPN: 7 atoms have been selected out of 4067 SELRPN: 7 atoms have been selected out of 4067 SELRPN: 7 atoms have been selected out of 4067 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 4067 SELRPN: 8 atoms have been selected out of 4067 SELRPN: 8 atoms have been selected out of 4067 SELRPN: 8 atoms have been selected out of 4067 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 4067 SELRPN: 10 atoms have been selected out of 4067 SELRPN: 10 atoms have been selected out of 4067 SELRPN: 10 atoms have been selected out of 4067 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 4067 SELRPN: 3 atoms have been selected out of 4067 SELRPN: 3 atoms have been selected out of 4067 SELRPN: 3 atoms have been selected out of 4067 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 81 atoms have been selected out of 4067 SELRPN: 90 atoms have been selected out of 4067 SELRPN: 90 atoms have been selected out of 4067 SELRPN: 81 atoms have been selected out of 4067 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 89 atoms have been selected out of 4067 SELRPN: 90 atoms have been selected out of 4067 SELRPN: 90 atoms have been selected out of 4067 SELRPN: 90 atoms have been selected out of 4067 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 87 atoms have been selected out of 4067 SELRPN: 90 atoms have been selected out of 4067 SELRPN: 90 atoms have been selected out of 4067 SELRPN: 90 atoms have been selected out of 4067 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 90 atoms have been selected out of 4067 SELRPN: 90 atoms have been selected out of 4067 SELRPN: 90 atoms have been selected out of 4067 SELRPN: 90 atoms have been selected out of 4067 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 21 atoms have been selected out of 4067 SELRPN: 90 atoms have been selected out of 4067 SELRPN: 90 atoms have been selected out of 4067 SELRPN: 90 atoms have been selected out of 4067 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4067 atoms have been selected out of 4067 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4067 atoms have been selected out of 4067 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4067 atoms have been selected out of 4067 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= 12201 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 23.01783 -2.90462 4.38781 velocity [A/ps] : -0.00979 -0.03500 0.07183 ang. mom. [amu A/ps] : 99967.10733-331112.45905 -47678.40884 kin. ener. [Kcal/mol] : 1.57480 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 23.01783 -2.90462 4.38781 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)=-2226.375 E(kin)=5436.648 temperature=448.463 | | Etotal =-7663.023 grad(E)=33.553 E(BOND)=1818.708 E(ANGL)=1684.375 | | E(DIHE)=2030.484 E(IMPR)=282.271 E(VDW )=380.070 E(ELEC)=-13917.485 | | E(HARM)=0.000 E(CDIH)=10.578 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 | ------------------------------------------------------------------------------- NBONDS: found 488555 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 488307 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 488007 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 488229 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-2519.913 E(kin)=5432.616 temperature=448.130 | | Etotal =-7952.530 grad(E)=32.971 E(BOND)=1805.986 E(ANGL)=1523.765 | | E(DIHE)=2025.084 E(IMPR)=234.168 E(VDW )=310.449 E(ELEC)=-13943.517 | | E(HARM)=0.000 E(CDIH)=15.881 E(NCS )=0.000 E(NOE )=75.655 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2391.530 E(kin)=5490.841 temperature=452.933 | | Etotal =-7882.372 grad(E)=33.303 E(BOND)=1766.614 E(ANGL)=1600.370 | | E(DIHE)=2033.306 E(IMPR)=248.044 E(VDW )=305.509 E(ELEC)=-13913.605 | | E(HARM)=0.000 E(CDIH)=10.725 E(NCS )=0.000 E(NOE )=66.664 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=95.878 E(kin)=48.988 temperature=4.041 | | Etotal =95.320 grad(E)=0.339 E(BOND)=38.248 E(ANGL)=39.415 | | E(DIHE)=10.440 E(IMPR)=15.243 E(VDW )=32.153 E(ELEC)=13.824 | | E(HARM)=0.000 E(CDIH)=3.048 E(NCS )=0.000 E(NOE )=15.395 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 488287 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 488186 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 488182 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 488083 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-2570.399 E(kin)=5482.270 temperature=452.226 | | Etotal =-8052.668 grad(E)=32.824 E(BOND)=1765.239 E(ANGL)=1587.579 | | E(DIHE)=2027.575 E(IMPR)=234.284 E(VDW )=354.621 E(ELEC)=-14084.445 | | E(HARM)=0.000 E(CDIH)=15.131 E(NCS )=0.000 E(NOE )=47.346 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2569.049 E(kin)=5463.047 temperature=450.640 | | Etotal =-8032.096 grad(E)=32.944 E(BOND)=1747.379 E(ANGL)=1591.488 | | E(DIHE)=2023.813 E(IMPR)=226.598 E(VDW )=336.052 E(ELEC)=-14021.309 | | E(HARM)=0.000 E(CDIH)=9.992 E(NCS )=0.000 E(NOE )=53.890 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=35.375 E(kin)=33.847 temperature=2.792 | | Etotal =42.114 grad(E)=0.232 E(BOND)=29.291 E(ANGL)=25.655 | | E(DIHE)=5.756 E(IMPR)=7.909 E(VDW )=20.814 E(ELEC)=46.815 | | E(HARM)=0.000 E(CDIH)=4.360 E(NCS )=0.000 E(NOE )=6.474 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-2480.290 E(kin)=5476.944 temperature=451.787 | | Etotal =-7957.234 grad(E)=33.123 E(BOND)=1756.996 E(ANGL)=1595.929 | | E(DIHE)=2028.560 E(IMPR)=237.321 E(VDW )=320.781 E(ELEC)=-13967.457 | | E(HARM)=0.000 E(CDIH)=10.359 E(NCS )=0.000 E(NOE )=60.277 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=114.456 E(kin)=44.338 temperature=3.657 | | Etotal =105.044 grad(E)=0.342 E(BOND)=35.397 E(ANGL)=33.550 | | E(DIHE)=9.674 E(IMPR)=16.199 E(VDW )=31.092 E(ELEC)=63.964 | | E(HARM)=0.000 E(CDIH)=3.779 E(NCS )=0.000 E(NOE )=13.426 | | 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 488136 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 488098 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 487963 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 488008 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-2657.263 E(kin)=5439.664 temperature=448.711 | | Etotal =-8096.927 grad(E)=32.848 E(BOND)=1758.347 E(ANGL)=1549.501 | | E(DIHE)=1994.614 E(IMPR)=244.375 E(VDW )=299.809 E(ELEC)=-14023.805 | | E(HARM)=0.000 E(CDIH)=11.738 E(NCS )=0.000 E(NOE )=68.494 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2609.204 E(kin)=5465.299 temperature=450.826 | | Etotal =-8074.503 grad(E)=32.916 E(BOND)=1753.613 E(ANGL)=1558.731 | | E(DIHE)=2005.023 E(IMPR)=227.625 E(VDW )=320.670 E(ELEC)=-14009.846 | | E(HARM)=0.000 E(CDIH)=10.581 E(NCS )=0.000 E(NOE )=59.099 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=28.221 E(kin)=34.966 temperature=2.884 | | Etotal =44.541 grad(E)=0.268 E(BOND)=33.535 E(ANGL)=32.830 | | E(DIHE)=9.789 E(IMPR)=9.646 E(VDW )=20.152 E(ELEC)=36.364 | | E(HARM)=0.000 E(CDIH)=3.170 E(NCS )=0.000 E(NOE )=7.738 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-2523.261 E(kin)=5473.062 temperature=451.466 | | Etotal =-7996.324 grad(E)=33.054 E(BOND)=1755.869 E(ANGL)=1583.530 | | E(DIHE)=2020.714 E(IMPR)=234.089 E(VDW )=320.744 E(ELEC)=-13981.587 | | E(HARM)=0.000 E(CDIH)=10.433 E(NCS )=0.000 E(NOE )=59.885 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=112.659 E(kin)=41.812 temperature=3.449 | | Etotal =105.230 grad(E)=0.333 E(BOND)=34.824 E(ANGL)=37.645 | | E(DIHE)=14.746 E(IMPR)=15.062 E(VDW )=27.926 E(ELEC)=59.730 | | E(HARM)=0.000 E(CDIH)=3.589 E(NCS )=0.000 E(NOE )=11.850 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 487945 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 487994 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 488243 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 488286 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-2663.226 E(kin)=5486.697 temperature=452.591 | | Etotal =-8149.923 grad(E)=32.617 E(BOND)=1754.448 E(ANGL)=1540.185 | | E(DIHE)=1987.579 E(IMPR)=215.414 E(VDW )=319.934 E(ELEC)=-14032.817 | | E(HARM)=0.000 E(CDIH)=4.493 E(NCS )=0.000 E(NOE )=60.842 | | 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)=-2647.426 E(kin)=5456.531 temperature=450.103 | | Etotal =-8103.957 grad(E)=32.866 E(BOND)=1748.694 E(ANGL)=1547.473 | | E(DIHE)=1998.859 E(IMPR)=232.132 E(VDW )=331.447 E(ELEC)=-14028.439 | | E(HARM)=0.000 E(CDIH)=8.535 E(NCS )=0.000 E(NOE )=57.342 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=17.082 E(kin)=39.517 temperature=3.260 | | Etotal =41.838 grad(E)=0.330 E(BOND)=39.407 E(ANGL)=29.924 | | E(DIHE)=10.820 E(IMPR)=11.805 E(VDW )=21.669 E(ELEC)=18.614 | | E(HARM)=0.000 E(CDIH)=3.806 E(NCS )=0.000 E(NOE )=7.405 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-2554.302 E(kin)=5468.930 temperature=451.125 | | Etotal =-8023.232 grad(E)=33.007 E(BOND)=1754.075 E(ANGL)=1574.516 | | E(DIHE)=2015.250 E(IMPR)=233.600 E(VDW )=323.419 E(ELEC)=-13993.300 | | E(HARM)=0.000 E(CDIH)=9.958 E(NCS )=0.000 E(NOE )=59.249 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=111.726 E(kin)=41.867 temperature=3.454 | | Etotal =104.474 grad(E)=0.342 E(BOND)=36.158 E(ANGL)=39.122 | | E(DIHE)=16.790 E(IMPR)=14.342 E(VDW )=26.903 E(ELEC)=56.338 | | E(HARM)=0.000 E(CDIH)=3.736 E(NCS )=0.000 E(NOE )=10.965 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 23.01783 -2.90462 4.38781 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 4067 SELRPN: 695 atoms have been selected out of 4067 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 4067 SELRPN: 695 atoms have been selected out of 4067 SELRPN: 695 atoms have been selected out of 4067 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4067 atoms have been selected out of 4067 SELRPN: 4067 atoms have been selected out of 4067 SELRPN: 4067 atoms have been selected out of 4067 SELRPN: 4067 atoms have been selected out of 4067 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 4067 SELRPN: 7 atoms have been selected out of 4067 SELRPN: 7 atoms have been selected out of 4067 SELRPN: 7 atoms have been selected out of 4067 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 4067 SELRPN: 8 atoms have been selected out of 4067 SELRPN: 8 atoms have been selected out of 4067 SELRPN: 8 atoms have been selected out of 4067 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 4067 SELRPN: 10 atoms have been selected out of 4067 SELRPN: 10 atoms have been selected out of 4067 SELRPN: 10 atoms have been selected out of 4067 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 4067 SELRPN: 3 atoms have been selected out of 4067 SELRPN: 3 atoms have been selected out of 4067 SELRPN: 3 atoms have been selected out of 4067 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 81 atoms have been selected out of 4067 SELRPN: 90 atoms have been selected out of 4067 SELRPN: 90 atoms have been selected out of 4067 SELRPN: 81 atoms have been selected out of 4067 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 89 atoms have been selected out of 4067 SELRPN: 90 atoms have been selected out of 4067 SELRPN: 90 atoms have been selected out of 4067 SELRPN: 90 atoms have been selected out of 4067 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 87 atoms have been selected out of 4067 SELRPN: 90 atoms have been selected out of 4067 SELRPN: 90 atoms have been selected out of 4067 SELRPN: 90 atoms have been selected out of 4067 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 90 atoms have been selected out of 4067 SELRPN: 90 atoms have been selected out of 4067 SELRPN: 90 atoms have been selected out of 4067 SELRPN: 90 atoms have been selected out of 4067 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 21 atoms have been selected out of 4067 SELRPN: 90 atoms have been selected out of 4067 SELRPN: 90 atoms have been selected out of 4067 SELRPN: 90 atoms have been selected out of 4067 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4067 atoms have been selected out of 4067 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4067 atoms have been selected out of 4067 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4067 atoms have been selected out of 4067 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= 12201 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 23.01783 -2.90462 4.38781 velocity [A/ps] : -0.02655 -0.01213 -0.02962 ang. mom. [amu A/ps] : -34768.57998 130008.71012 -76706.79026 kin. ener. [Kcal/mol] : 0.42020 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 23.01783 -2.90462 4.38781 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)=-2921.853 E(kin)=5128.322 temperature=423.029 | | Etotal =-8050.175 grad(E)=32.294 E(BOND)=1721.645 E(ANGL)=1586.569 | | E(DIHE)=1987.579 E(IMPR)=301.580 E(VDW )=319.934 E(ELEC)=-14032.817 | | E(HARM)=0.000 E(CDIH)=4.493 E(NCS )=0.000 E(NOE )=60.842 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 488585 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 488564 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 488857 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 489082 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-3125.678 E(kin)=5167.815 temperature=426.287 | | Etotal =-8293.493 grad(E)=32.262 E(BOND)=1707.746 E(ANGL)=1430.937 | | E(DIHE)=2014.010 E(IMPR)=242.926 E(VDW )=289.672 E(ELEC)=-14045.406 | | E(HARM)=0.000 E(CDIH)=6.802 E(NCS )=0.000 E(NOE )=59.819 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3103.529 E(kin)=5178.533 temperature=427.171 | | Etotal =-8282.063 grad(E)=32.277 E(BOND)=1691.949 E(ANGL)=1470.475 | | E(DIHE)=2002.081 E(IMPR)=250.710 E(VDW )=303.529 E(ELEC)=-14058.091 | | E(HARM)=0.000 E(CDIH)=7.099 E(NCS )=0.000 E(NOE )=50.185 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=88.677 E(kin)=53.751 temperature=4.434 | | Etotal =74.161 grad(E)=0.273 E(BOND)=34.520 E(ANGL)=47.639 | | E(DIHE)=15.323 E(IMPR)=17.629 E(VDW )=12.095 E(ELEC)=27.918 | | E(HARM)=0.000 E(CDIH)=1.750 E(NCS )=0.000 E(NOE )=7.932 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 489628 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 490378 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 490687 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 491272 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-3164.925 E(kin)=5191.928 temperature=428.276 | | Etotal =-8356.853 grad(E)=31.961 E(BOND)=1682.323 E(ANGL)=1443.042 | | E(DIHE)=2025.148 E(IMPR)=234.721 E(VDW )=396.955 E(ELEC)=-14197.227 | | E(HARM)=0.000 E(CDIH)=7.680 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3199.392 E(kin)=5156.994 temperature=425.394 | | Etotal =-8356.386 grad(E)=32.192 E(BOND)=1688.405 E(ANGL)=1458.535 | | E(DIHE)=2024.954 E(IMPR)=230.042 E(VDW )=347.913 E(ELEC)=-14171.192 | | E(HARM)=0.000 E(CDIH)=8.623 E(NCS )=0.000 E(NOE )=56.334 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=37.880 E(kin)=40.295 temperature=3.324 | | Etotal =48.013 grad(E)=0.282 E(BOND)=32.298 E(ANGL)=25.803 | | E(DIHE)=6.523 E(IMPR)=4.752 E(VDW )=38.159 E(ELEC)=60.027 | | E(HARM)=0.000 E(CDIH)=2.733 E(NCS )=0.000 E(NOE )=5.522 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-3151.461 E(kin)=5167.764 temperature=426.283 | | Etotal =-8319.224 grad(E)=32.234 E(BOND)=1690.177 E(ANGL)=1464.505 | | E(DIHE)=2013.517 E(IMPR)=240.376 E(VDW )=325.721 E(ELEC)=-14114.642 | | E(HARM)=0.000 E(CDIH)=7.861 E(NCS )=0.000 E(NOE )=53.260 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=83.346 E(kin)=48.707 temperature=4.018 | | Etotal =72.688 grad(E)=0.281 E(BOND)=33.474 E(ANGL)=38.772 | | E(DIHE)=16.416 E(IMPR)=16.537 E(VDW )=35.968 E(ELEC)=73.411 | | E(HARM)=0.000 E(CDIH)=2.418 E(NCS )=0.000 E(NOE )=7.493 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 491773 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 492159 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 492496 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 492745 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-3307.279 E(kin)=5204.036 temperature=429.275 | | Etotal =-8511.315 grad(E)=31.485 E(BOND)=1654.469 E(ANGL)=1403.338 | | E(DIHE)=2003.788 E(IMPR)=239.375 E(VDW )=433.971 E(ELEC)=-14308.905 | | E(HARM)=0.000 E(CDIH)=8.329 E(NCS )=0.000 E(NOE )=54.320 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3202.553 E(kin)=5169.997 temperature=426.467 | | Etotal =-8372.550 grad(E)=32.189 E(BOND)=1694.800 E(ANGL)=1445.739 | | E(DIHE)=2009.810 E(IMPR)=230.802 E(VDW )=426.315 E(ELEC)=-14244.762 | | E(HARM)=0.000 E(CDIH)=10.128 E(NCS )=0.000 E(NOE )=54.617 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=37.407 E(kin)=34.666 temperature=2.860 | | Etotal =60.814 grad(E)=0.296 E(BOND)=42.271 E(ANGL)=29.037 | | E(DIHE)=4.433 E(IMPR)=7.917 E(VDW )=9.825 E(ELEC)=57.439 | | E(HARM)=0.000 E(CDIH)=2.313 E(NCS )=0.000 E(NOE )=5.339 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-3168.491 E(kin)=5168.508 temperature=426.344 | | Etotal =-8337.000 grad(E)=32.219 E(BOND)=1691.718 E(ANGL)=1458.250 | | E(DIHE)=2012.282 E(IMPR)=237.185 E(VDW )=359.252 E(ELEC)=-14158.015 | | E(HARM)=0.000 E(CDIH)=8.617 E(NCS )=0.000 E(NOE )=53.712 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=75.350 E(kin)=44.534 temperature=3.674 | | Etotal =73.396 grad(E)=0.287 E(BOND)=36.707 E(ANGL)=36.898 | | E(DIHE)=13.757 E(IMPR)=14.953 E(VDW )=56.065 E(ELEC)=91.951 | | E(HARM)=0.000 E(CDIH)=2.612 E(NCS )=0.000 E(NOE )=6.881 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 493231 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 493433 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 493762 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 494105 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-3327.657 E(kin)=5126.637 temperature=422.890 | | Etotal =-8454.294 grad(E)=32.237 E(BOND)=1676.488 E(ANGL)=1462.952 | | E(DIHE)=1988.893 E(IMPR)=241.750 E(VDW )=409.174 E(ELEC)=-14296.398 | | E(HARM)=0.000 E(CDIH)=12.594 E(NCS )=0.000 E(NOE )=50.253 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3313.402 E(kin)=5153.711 temperature=425.123 | | Etotal =-8467.113 grad(E)=32.030 E(BOND)=1671.855 E(ANGL)=1439.439 | | E(DIHE)=2000.999 E(IMPR)=240.823 E(VDW )=404.321 E(ELEC)=-14293.447 | | E(HARM)=0.000 E(CDIH)=12.583 E(NCS )=0.000 E(NOE )=56.315 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=19.164 E(kin)=43.389 temperature=3.579 | | Etotal =47.623 grad(E)=0.462 E(BOND)=32.269 E(ANGL)=32.509 | | E(DIHE)=8.243 E(IMPR)=7.164 E(VDW )=41.457 E(ELEC)=52.469 | | E(HARM)=0.000 E(CDIH)=4.936 E(NCS )=0.000 E(NOE )=4.773 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-3204.719 E(kin)=5164.809 temperature=426.039 | | Etotal =-8369.528 grad(E)=32.172 E(BOND)=1686.752 E(ANGL)=1453.547 | | E(DIHE)=2009.461 E(IMPR)=238.094 E(VDW )=370.519 E(ELEC)=-14191.873 | | E(HARM)=0.000 E(CDIH)=9.608 E(NCS )=0.000 E(NOE )=54.363 | | 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)=91.035 E(kin)=44.712 temperature=3.688 | | Etotal =88.213 grad(E)=0.349 E(BOND)=36.672 E(ANGL)=36.765 | | E(DIHE)=13.520 E(IMPR)=13.528 E(VDW )=56.285 E(ELEC)=102.316 | | E(HARM)=0.000 E(CDIH)=3.763 E(NCS )=0.000 E(NOE )=6.517 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 23.01783 -2.90462 4.38781 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 4067 SELRPN: 695 atoms have been selected out of 4067 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 4067 SELRPN: 695 atoms have been selected out of 4067 SELRPN: 695 atoms have been selected out of 4067 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4067 atoms have been selected out of 4067 SELRPN: 4067 atoms have been selected out of 4067 SELRPN: 4067 atoms have been selected out of 4067 SELRPN: 4067 atoms have been selected out of 4067 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 4067 SELRPN: 7 atoms have been selected out of 4067 SELRPN: 7 atoms have been selected out of 4067 SELRPN: 7 atoms have been selected out of 4067 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 4067 SELRPN: 8 atoms have been selected out of 4067 SELRPN: 8 atoms have been selected out of 4067 SELRPN: 8 atoms have been selected out of 4067 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 4067 SELRPN: 10 atoms have been selected out of 4067 SELRPN: 10 atoms have been selected out of 4067 SELRPN: 10 atoms have been selected out of 4067 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 4067 SELRPN: 3 atoms have been selected out of 4067 SELRPN: 3 atoms have been selected out of 4067 SELRPN: 3 atoms have been selected out of 4067 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 81 atoms have been selected out of 4067 SELRPN: 90 atoms have been selected out of 4067 SELRPN: 90 atoms have been selected out of 4067 SELRPN: 81 atoms have been selected out of 4067 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 89 atoms have been selected out of 4067 SELRPN: 90 atoms have been selected out of 4067 SELRPN: 90 atoms have been selected out of 4067 SELRPN: 90 atoms have been selected out of 4067 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 87 atoms have been selected out of 4067 SELRPN: 90 atoms have been selected out of 4067 SELRPN: 90 atoms have been selected out of 4067 SELRPN: 90 atoms have been selected out of 4067 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 90 atoms have been selected out of 4067 SELRPN: 90 atoms have been selected out of 4067 SELRPN: 90 atoms have been selected out of 4067 SELRPN: 90 atoms have been selected out of 4067 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 21 atoms have been selected out of 4067 SELRPN: 90 atoms have been selected out of 4067 SELRPN: 90 atoms have been selected out of 4067 SELRPN: 90 atoms have been selected out of 4067 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4067 atoms have been selected out of 4067 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4067 atoms have been selected out of 4067 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4067 atoms have been selected out of 4067 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= 12201 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 23.01783 -2.90462 4.38781 velocity [A/ps] : 0.08374 -0.02856 0.06530 ang. mom. [amu A/ps] : 13713.15220 150112.79260 -39438.85341 kin. ener. [Kcal/mol] : 2.93860 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 23.01783 -2.90462 4.38781 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)=-3481.031 E(kin)=4863.275 temperature=401.166 | | Etotal =-8344.307 grad(E)=32.006 E(BOND)=1647.591 E(ANGL)=1505.137 | | E(DIHE)=1988.893 E(IMPR)=338.449 E(VDW )=409.174 E(ELEC)=-14296.398 | | E(HARM)=0.000 E(CDIH)=12.594 E(NCS )=0.000 E(NOE )=50.253 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 494669 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 494509 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 494683 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-3829.825 E(kin)=4845.829 temperature=399.727 | | Etotal =-8675.654 grad(E)=30.970 E(BOND)=1576.840 E(ANGL)=1406.489 | | E(DIHE)=2019.854 E(IMPR)=256.022 E(VDW )=314.242 E(ELEC)=-14313.918 | | E(HARM)=0.000 E(CDIH)=8.607 E(NCS )=0.000 E(NOE )=56.210 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3743.566 E(kin)=4890.789 temperature=403.435 | | Etotal =-8634.355 grad(E)=31.001 E(BOND)=1614.651 E(ANGL)=1393.677 | | E(DIHE)=2001.417 E(IMPR)=273.193 E(VDW )=347.990 E(ELEC)=-14329.613 | | E(HARM)=0.000 E(CDIH)=9.575 E(NCS )=0.000 E(NOE )=54.755 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=110.337 E(kin)=54.128 temperature=4.465 | | Etotal =84.803 grad(E)=0.376 E(BOND)=36.889 E(ANGL)=35.486 | | E(DIHE)=10.033 E(IMPR)=15.114 E(VDW )=25.652 E(ELEC)=28.653 | | E(HARM)=0.000 E(CDIH)=3.013 E(NCS )=0.000 E(NOE )=7.135 | | 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 494589 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 494917 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 495419 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 495495 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-3891.512 E(kin)=4889.061 temperature=403.293 | | Etotal =-8780.573 grad(E)=30.944 E(BOND)=1578.703 E(ANGL)=1396.145 | | E(DIHE)=1989.587 E(IMPR)=250.117 E(VDW )=348.979 E(ELEC)=-14404.810 | | E(HARM)=0.000 E(CDIH)=9.110 E(NCS )=0.000 E(NOE )=51.596 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3894.369 E(kin)=4857.991 temperature=400.730 | | Etotal =-8752.361 grad(E)=30.755 E(BOND)=1593.164 E(ANGL)=1373.862 | | E(DIHE)=2010.947 E(IMPR)=253.901 E(VDW )=324.856 E(ELEC)=-14372.549 | | E(HARM)=0.000 E(CDIH)=9.526 E(NCS )=0.000 E(NOE )=53.932 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=27.400 E(kin)=31.867 temperature=2.629 | | Etotal =32.143 grad(E)=0.172 E(BOND)=27.114 E(ANGL)=27.094 | | E(DIHE)=10.796 E(IMPR)=10.500 E(VDW )=21.670 E(ELEC)=23.191 | | E(HARM)=0.000 E(CDIH)=2.544 E(NCS )=0.000 E(NOE )=5.414 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-3818.968 E(kin)=4874.390 temperature=402.083 | | Etotal =-8693.358 grad(E)=30.878 E(BOND)=1603.908 E(ANGL)=1383.769 | | E(DIHE)=2006.182 E(IMPR)=263.547 E(VDW )=336.423 E(ELEC)=-14351.081 | | E(HARM)=0.000 E(CDIH)=9.550 E(NCS )=0.000 E(NOE )=54.344 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=110.218 E(kin)=47.345 temperature=3.905 | | Etotal =87.142 grad(E)=0.317 E(BOND)=34.109 E(ANGL)=33.089 | | E(DIHE)=11.459 E(IMPR)=16.198 E(VDW )=26.412 E(ELEC)=33.768 | | E(HARM)=0.000 E(CDIH)=2.788 E(NCS )=0.000 E(NOE )=6.347 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 495755 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 495917 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 496070 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 496319 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-3915.163 E(kin)=4865.959 temperature=401.387 | | Etotal =-8781.122 grad(E)=30.653 E(BOND)=1589.079 E(ANGL)=1390.045 | | E(DIHE)=1982.516 E(IMPR)=243.932 E(VDW )=531.756 E(ELEC)=-14604.904 | | E(HARM)=0.000 E(CDIH)=8.513 E(NCS )=0.000 E(NOE )=77.941 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3925.451 E(kin)=4850.838 temperature=400.140 | | Etotal =-8776.288 grad(E)=30.735 E(BOND)=1594.964 E(ANGL)=1375.247 | | E(DIHE)=1989.632 E(IMPR)=253.439 E(VDW )=447.537 E(ELEC)=-14504.116 | | E(HARM)=0.000 E(CDIH)=8.755 E(NCS )=0.000 E(NOE )=58.253 | | 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 50 steps ----------------------- | E(kin)+E(total)=14.438 E(kin)=29.632 temperature=2.444 | | Etotal =29.969 grad(E)=0.201 E(BOND)=20.833 E(ANGL)=21.631 | | E(DIHE)=7.967 E(IMPR)=10.147 E(VDW )=50.815 E(ELEC)=45.491 | | E(HARM)=0.000 E(CDIH)=2.507 E(NCS )=0.000 E(NOE )=7.760 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-3854.462 E(kin)=4866.539 temperature=401.435 | | Etotal =-8721.001 grad(E)=30.830 E(BOND)=1600.926 E(ANGL)=1380.929 | | E(DIHE)=2000.666 E(IMPR)=260.178 E(VDW )=373.461 E(ELEC)=-14402.093 | | E(HARM)=0.000 E(CDIH)=9.285 E(NCS )=0.000 E(NOE )=55.647 | | 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 150 steps ----------------------- | E(kin)+E(total)=103.382 E(kin)=43.707 temperature=3.605 | | Etotal =83.007 grad(E)=0.291 E(BOND)=30.628 E(ANGL)=30.034 | | E(DIHE)=13.022 E(IMPR)=15.230 E(VDW )=63.792 E(ELEC)=81.575 | | E(HARM)=0.000 E(CDIH)=2.724 E(NCS )=0.000 E(NOE )=7.094 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 496926 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 497344 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 497500 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 498034 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 498449 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-4080.791 E(kin)=4848.009 temperature=399.906 | | Etotal =-8928.800 grad(E)=30.568 E(BOND)=1593.408 E(ANGL)=1387.705 | | E(DIHE)=1994.358 E(IMPR)=240.434 E(VDW )=439.275 E(ELEC)=-14647.359 | | E(HARM)=0.000 E(CDIH)=5.374 E(NCS )=0.000 E(NOE )=58.005 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4015.745 E(kin)=4869.214 temperature=401.656 | | Etotal =-8884.959 grad(E)=30.634 E(BOND)=1601.462 E(ANGL)=1373.025 | | E(DIHE)=1994.745 E(IMPR)=247.220 E(VDW )=460.077 E(ELEC)=-14626.927 | | E(HARM)=0.000 E(CDIH)=8.486 E(NCS )=0.000 E(NOE )=56.953 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=49.198 E(kin)=25.508 temperature=2.104 | | Etotal =45.974 grad(E)=0.172 E(BOND)=24.913 E(ANGL)=21.001 | | E(DIHE)=4.708 E(IMPR)=7.848 E(VDW )=39.773 E(ELEC)=29.775 | | E(HARM)=0.000 E(CDIH)=2.499 E(NCS )=0.000 E(NOE )=7.351 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-3894.783 E(kin)=4867.208 temperature=401.490 | | Etotal =-8761.991 grad(E)=30.781 E(BOND)=1601.060 E(ANGL)=1378.953 | | E(DIHE)=1999.185 E(IMPR)=256.938 E(VDW )=395.115 E(ELEC)=-14458.301 | | E(HARM)=0.000 E(CDIH)=9.085 E(NCS )=0.000 E(NOE )=55.973 | | 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)=116.182 E(kin)=39.959 temperature=3.296 | | Etotal =103.617 grad(E)=0.280 E(BOND)=29.305 E(ANGL)=28.258 | | E(DIHE)=11.802 E(IMPR)=14.861 E(VDW )=69.672 E(ELEC)=121.205 | | E(HARM)=0.000 E(CDIH)=2.692 E(NCS )=0.000 E(NOE )=7.182 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 23.01783 -2.90462 4.38781 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 4067 SELRPN: 695 atoms have been selected out of 4067 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 4067 SELRPN: 695 atoms have been selected out of 4067 SELRPN: 695 atoms have been selected out of 4067 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4067 atoms have been selected out of 4067 SELRPN: 4067 atoms have been selected out of 4067 SELRPN: 4067 atoms have been selected out of 4067 SELRPN: 4067 atoms have been selected out of 4067 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 4067 SELRPN: 7 atoms have been selected out of 4067 SELRPN: 7 atoms have been selected out of 4067 SELRPN: 7 atoms have been selected out of 4067 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 4067 SELRPN: 8 atoms have been selected out of 4067 SELRPN: 8 atoms have been selected out of 4067 SELRPN: 8 atoms have been selected out of 4067 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 4067 SELRPN: 10 atoms have been selected out of 4067 SELRPN: 10 atoms have been selected out of 4067 SELRPN: 10 atoms have been selected out of 4067 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 4067 SELRPN: 3 atoms have been selected out of 4067 SELRPN: 3 atoms have been selected out of 4067 SELRPN: 3 atoms have been selected out of 4067 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 81 atoms have been selected out of 4067 SELRPN: 90 atoms have been selected out of 4067 SELRPN: 90 atoms have been selected out of 4067 SELRPN: 81 atoms have been selected out of 4067 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 89 atoms have been selected out of 4067 SELRPN: 90 atoms have been selected out of 4067 SELRPN: 90 atoms have been selected out of 4067 SELRPN: 90 atoms have been selected out of 4067 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 87 atoms have been selected out of 4067 SELRPN: 90 atoms have been selected out of 4067 SELRPN: 90 atoms have been selected out of 4067 SELRPN: 90 atoms have been selected out of 4067 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 90 atoms have been selected out of 4067 SELRPN: 90 atoms have been selected out of 4067 SELRPN: 90 atoms have been selected out of 4067 SELRPN: 90 atoms have been selected out of 4067 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 21 atoms have been selected out of 4067 SELRPN: 90 atoms have been selected out of 4067 SELRPN: 90 atoms have been selected out of 4067 SELRPN: 90 atoms have been selected out of 4067 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4067 atoms have been selected out of 4067 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4067 atoms have been selected out of 4067 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4067 atoms have been selected out of 4067 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= 12201 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 23.01783 -2.90462 4.38781 velocity [A/ps] : 0.06073 0.00546 -0.03435 ang. mom. [amu A/ps] : -5196.74633-166876.70085-153295.92433 kin. ener. [Kcal/mol] : 1.19030 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 23.01783 -2.90462 4.38781 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)=-4322.168 E(kin)=4497.534 temperature=370.996 | | Etotal =-8819.702 grad(E)=30.350 E(BOND)=1563.351 E(ANGL)=1430.687 | | E(DIHE)=1994.358 E(IMPR)=336.607 E(VDW )=439.275 E(ELEC)=-14647.359 | | E(HARM)=0.000 E(CDIH)=5.374 E(NCS )=0.000 E(NOE )=58.005 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 498550 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 498756 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 498745 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-4568.113 E(kin)=4618.461 temperature=380.971 | | Etotal =-9186.574 grad(E)=29.679 E(BOND)=1494.080 E(ANGL)=1312.602 | | E(DIHE)=2010.689 E(IMPR)=228.375 E(VDW )=451.804 E(ELEC)=-14729.395 | | E(HARM)=0.000 E(CDIH)=3.069 E(NCS )=0.000 E(NOE )=42.202 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4447.746 E(kin)=4578.932 temperature=377.711 | | Etotal =-9026.678 grad(E)=30.060 E(BOND)=1553.155 E(ANGL)=1328.482 | | E(DIHE)=1999.892 E(IMPR)=269.039 E(VDW )=448.241 E(ELEC)=-14681.473 | | E(HARM)=0.000 E(CDIH)=6.769 E(NCS )=0.000 E(NOE )=49.216 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=92.443 E(kin)=30.709 temperature=2.533 | | Etotal =94.772 grad(E)=0.222 E(BOND)=32.805 E(ANGL)=44.925 | | E(DIHE)=5.776 E(IMPR)=24.576 E(VDW )=13.293 E(ELEC)=42.203 | | E(HARM)=0.000 E(CDIH)=2.446 E(NCS )=0.000 E(NOE )=4.970 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 498921 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 499256 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 499751 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 499995 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-4726.860 E(kin)=4601.874 temperature=379.603 | | Etotal =-9328.733 grad(E)=29.437 E(BOND)=1483.660 E(ANGL)=1322.542 | | E(DIHE)=2007.300 E(IMPR)=233.061 E(VDW )=535.852 E(ELEC)=-14986.509 | | E(HARM)=0.000 E(CDIH)=15.968 E(NCS )=0.000 E(NOE )=59.391 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4638.406 E(kin)=4565.398 temperature=376.594 | | Etotal =-9203.804 grad(E)=29.759 E(BOND)=1528.732 E(ANGL)=1298.438 | | E(DIHE)=2007.795 E(IMPR)=248.004 E(VDW )=501.901 E(ELEC)=-14855.822 | | E(HARM)=0.000 E(CDIH)=8.665 E(NCS )=0.000 E(NOE )=58.482 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=54.185 E(kin)=37.757 temperature=3.115 | | Etotal =69.185 grad(E)=0.212 E(BOND)=29.454 E(ANGL)=21.058 | | E(DIHE)=6.403 E(IMPR)=14.252 E(VDW )=21.861 E(ELEC)=82.188 | | E(HARM)=0.000 E(CDIH)=2.952 E(NCS )=0.000 E(NOE )=8.516 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-4543.076 E(kin)=4572.165 temperature=377.152 | | Etotal =-9115.241 grad(E)=29.910 E(BOND)=1540.944 E(ANGL)=1313.460 | | E(DIHE)=2003.844 E(IMPR)=258.521 E(VDW )=475.071 E(ELEC)=-14768.647 | | E(HARM)=0.000 E(CDIH)=7.717 E(NCS )=0.000 E(NOE )=53.849 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=121.773 E(kin)=35.073 temperature=2.893 | | Etotal =121.357 grad(E)=0.264 E(BOND)=33.481 E(ANGL)=38.164 | | E(DIHE)=7.266 E(IMPR)=22.675 E(VDW )=32.360 E(ELEC)=108.938 | | E(HARM)=0.000 E(CDIH)=2.872 E(NCS )=0.000 E(NOE )=8.371 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 500146 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 500373 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 500702 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-4722.024 E(kin)=4564.829 temperature=376.547 | | Etotal =-9286.853 grad(E)=29.313 E(BOND)=1458.973 E(ANGL)=1318.737 | | E(DIHE)=2022.736 E(IMPR)=238.483 E(VDW )=457.786 E(ELEC)=-14844.130 | | E(HARM)=0.000 E(CDIH)=5.752 E(NCS )=0.000 E(NOE )=54.809 | | 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)=-4753.239 E(kin)=4544.421 temperature=374.864 | | Etotal =-9297.660 grad(E)=29.555 E(BOND)=1523.990 E(ANGL)=1290.485 | | E(DIHE)=2005.098 E(IMPR)=245.646 E(VDW )=562.819 E(ELEC)=-14988.842 | | E(HARM)=0.000 E(CDIH)=8.864 E(NCS )=0.000 E(NOE )=54.281 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=18.345 E(kin)=30.414 temperature=2.509 | | Etotal =34.386 grad(E)=0.224 E(BOND)=30.645 E(ANGL)=20.597 | | E(DIHE)=8.283 E(IMPR)=12.354 E(VDW )=49.599 E(ELEC)=67.065 | | E(HARM)=0.000 E(CDIH)=3.305 E(NCS )=0.000 E(NOE )=4.712 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-4613.130 E(kin)=4562.917 temperature=376.390 | | Etotal =-9176.047 grad(E)=29.792 E(BOND)=1535.292 E(ANGL)=1305.801 | | E(DIHE)=2004.262 E(IMPR)=254.230 E(VDW )=504.320 E(ELEC)=-14842.046 | | E(HARM)=0.000 E(CDIH)=8.099 E(NCS )=0.000 E(NOE )=53.993 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=140.759 E(kin)=36.048 temperature=2.974 | | Etotal =132.692 grad(E)=0.302 E(BOND)=33.530 E(ANGL)=35.067 | | E(DIHE)=7.643 E(IMPR)=20.748 E(VDW )=56.825 E(ELEC)=142.075 | | E(HARM)=0.000 E(CDIH)=3.071 E(NCS )=0.000 E(NOE )=7.359 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 501167 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 501468 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 501669 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 502085 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-4744.796 E(kin)=4545.470 temperature=374.950 | | Etotal =-9290.266 grad(E)=29.283 E(BOND)=1529.007 E(ANGL)=1298.281 | | E(DIHE)=2020.155 E(IMPR)=234.047 E(VDW )=474.520 E(ELEC)=-14911.602 | | E(HARM)=0.000 E(CDIH)=7.874 E(NCS )=0.000 E(NOE )=57.453 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4747.952 E(kin)=4547.777 temperature=375.141 | | Etotal =-9295.729 grad(E)=29.596 E(BOND)=1518.261 E(ANGL)=1310.940 | | E(DIHE)=2018.439 E(IMPR)=248.953 E(VDW )=469.962 E(ELEC)=-14925.170 | | E(HARM)=0.000 E(CDIH)=8.092 E(NCS )=0.000 E(NOE )=54.796 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=19.427 E(kin)=37.241 temperature=3.072 | | Etotal =40.475 grad(E)=0.371 E(BOND)=34.547 E(ANGL)=29.606 | | E(DIHE)=7.616 E(IMPR)=7.776 E(VDW )=26.737 E(ELEC)=45.941 | | E(HARM)=0.000 E(CDIH)=3.089 E(NCS )=0.000 E(NOE )=3.721 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-4646.836 E(kin)=4559.132 temperature=376.077 | | Etotal =-9205.968 grad(E)=29.743 E(BOND)=1531.035 E(ANGL)=1307.086 | | E(DIHE)=2007.806 E(IMPR)=252.910 E(VDW )=495.731 E(ELEC)=-14862.827 | | E(HARM)=0.000 E(CDIH)=8.097 E(NCS )=0.000 E(NOE )=54.194 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=135.508 E(kin)=36.936 temperature=3.047 | | Etotal =127.674 grad(E)=0.331 E(BOND)=34.582 E(ANGL)=33.858 | | E(DIHE)=9.798 E(IMPR)=18.526 E(VDW )=53.122 E(ELEC)=130.239 | | E(HARM)=0.000 E(CDIH)=3.076 E(NCS )=0.000 E(NOE )=6.648 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 23.01783 -2.90462 4.38781 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 4067 SELRPN: 695 atoms have been selected out of 4067 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 4067 SELRPN: 695 atoms have been selected out of 4067 SELRPN: 695 atoms have been selected out of 4067 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4067 atoms have been selected out of 4067 SELRPN: 4067 atoms have been selected out of 4067 SELRPN: 4067 atoms have been selected out of 4067 SELRPN: 4067 atoms have been selected out of 4067 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 4067 SELRPN: 7 atoms have been selected out of 4067 SELRPN: 7 atoms have been selected out of 4067 SELRPN: 7 atoms have been selected out of 4067 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 4067 SELRPN: 8 atoms have been selected out of 4067 SELRPN: 8 atoms have been selected out of 4067 SELRPN: 8 atoms have been selected out of 4067 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 4067 SELRPN: 10 atoms have been selected out of 4067 SELRPN: 10 atoms have been selected out of 4067 SELRPN: 10 atoms have been selected out of 4067 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 4067 SELRPN: 3 atoms have been selected out of 4067 SELRPN: 3 atoms have been selected out of 4067 SELRPN: 3 atoms have been selected out of 4067 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 81 atoms have been selected out of 4067 SELRPN: 90 atoms have been selected out of 4067 SELRPN: 90 atoms have been selected out of 4067 SELRPN: 81 atoms have been selected out of 4067 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 89 atoms have been selected out of 4067 SELRPN: 90 atoms have been selected out of 4067 SELRPN: 90 atoms have been selected out of 4067 SELRPN: 90 atoms have been selected out of 4067 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 87 atoms have been selected out of 4067 SELRPN: 90 atoms have been selected out of 4067 SELRPN: 90 atoms have been selected out of 4067 SELRPN: 90 atoms have been selected out of 4067 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 90 atoms have been selected out of 4067 SELRPN: 90 atoms have been selected out of 4067 SELRPN: 90 atoms have been selected out of 4067 SELRPN: 90 atoms have been selected out of 4067 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 21 atoms have been selected out of 4067 SELRPN: 90 atoms have been selected out of 4067 SELRPN: 90 atoms have been selected out of 4067 SELRPN: 90 atoms have been selected out of 4067 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4067 atoms have been selected out of 4067 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4067 atoms have been selected out of 4067 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4067 atoms have been selected out of 4067 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= 12201 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 23.01783 -2.90462 4.38781 velocity [A/ps] : -0.05316 0.01842 -0.00963 ang. mom. [amu A/ps] : -938.35548 14758.22460 -13404.64883 kin. ener. [Kcal/mol] : 0.79173 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 23.01783 -2.90462 4.38781 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)=-4886.563 E(kin)=4294.324 temperature=354.234 | | Etotal =-9180.886 grad(E)=29.183 E(BOND)=1502.910 E(ANGL)=1340.138 | | E(DIHE)=2020.155 E(IMPR)=327.666 E(VDW )=474.520 E(ELEC)=-14911.602 | | E(HARM)=0.000 E(CDIH)=7.874 E(NCS )=0.000 E(NOE )=57.453 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 502657 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 503389 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 504170 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-5275.913 E(kin)=4276.777 temperature=352.786 | | Etotal =-9552.689 grad(E)=28.519 E(BOND)=1415.150 E(ANGL)=1229.042 | | E(DIHE)=2014.351 E(IMPR)=248.335 E(VDW )=564.302 E(ELEC)=-15078.517 | | E(HARM)=0.000 E(CDIH)=8.877 E(NCS )=0.000 E(NOE )=45.771 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-5128.592 E(kin)=4290.581 temperature=353.925 | | Etotal =-9419.173 grad(E)=28.902 E(BOND)=1466.763 E(ANGL)=1254.402 | | E(DIHE)=2015.978 E(IMPR)=260.045 E(VDW )=511.122 E(ELEC)=-14992.064 | | E(HARM)=0.000 E(CDIH)=8.693 E(NCS )=0.000 E(NOE )=55.887 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=109.940 E(kin)=38.930 temperature=3.211 | | Etotal =93.321 grad(E)=0.361 E(BOND)=33.196 E(ANGL)=45.644 | | E(DIHE)=3.502 E(IMPR)=23.436 E(VDW )=24.047 E(ELEC)=40.959 | | E(HARM)=0.000 E(CDIH)=2.353 E(NCS )=0.000 E(NOE )=6.117 | | 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 504498 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 504983 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 505419 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 505971 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-5289.988 E(kin)=4229.096 temperature=348.853 | | Etotal =-9519.084 grad(E)=29.012 E(BOND)=1457.187 E(ANGL)=1275.091 | | E(DIHE)=2007.607 E(IMPR)=242.699 E(VDW )=487.248 E(ELEC)=-15052.636 | | E(HARM)=0.000 E(CDIH)=10.293 E(NCS )=0.000 E(NOE )=53.428 | | 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)=-5287.336 E(kin)=4244.614 temperature=350.133 | | Etotal =-9531.950 grad(E)=28.613 E(BOND)=1453.490 E(ANGL)=1227.546 | | E(DIHE)=2010.438 E(IMPR)=238.359 E(VDW )=539.423 E(ELEC)=-15066.634 | | E(HARM)=0.000 E(CDIH)=7.728 E(NCS )=0.000 E(NOE )=57.701 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=6.107 E(kin)=26.999 temperature=2.227 | | Etotal =26.695 grad(E)=0.246 E(BOND)=30.383 E(ANGL)=26.459 | | E(DIHE)=4.105 E(IMPR)=10.865 E(VDW )=24.005 E(ELEC)=28.941 | | E(HARM)=0.000 E(CDIH)=2.395 E(NCS )=0.000 E(NOE )=6.428 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-5207.964 E(kin)=4267.598 temperature=352.029 | | Etotal =-9475.561 grad(E)=28.758 E(BOND)=1460.126 E(ANGL)=1240.974 | | E(DIHE)=2013.208 E(IMPR)=249.202 E(VDW )=525.273 E(ELEC)=-15029.349 | | E(HARM)=0.000 E(CDIH)=8.210 E(NCS )=0.000 E(NOE )=56.794 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=111.185 E(kin)=40.626 temperature=3.351 | | Etotal =88.828 grad(E)=0.341 E(BOND)=32.505 E(ANGL)=39.649 | | E(DIHE)=4.715 E(IMPR)=21.242 E(VDW )=27.883 E(ELEC)=51.457 | | E(HARM)=0.000 E(CDIH)=2.423 E(NCS )=0.000 E(NOE )=6.340 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 506223 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 506717 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 507168 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-5402.199 E(kin)=4218.469 temperature=347.976 | | Etotal =-9620.667 grad(E)=28.645 E(BOND)=1442.205 E(ANGL)=1238.223 | | E(DIHE)=2036.508 E(IMPR)=243.116 E(VDW )=623.554 E(ELEC)=-15259.341 | | E(HARM)=0.000 E(CDIH)=6.629 E(NCS )=0.000 E(NOE )=48.438 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5351.748 E(kin)=4256.579 temperature=351.120 | | Etotal =-9608.327 grad(E)=28.525 E(BOND)=1438.266 E(ANGL)=1240.863 | | E(DIHE)=2016.069 E(IMPR)=250.024 E(VDW )=506.340 E(ELEC)=-15124.406 | | E(HARM)=0.000 E(CDIH)=8.175 E(NCS )=0.000 E(NOE )=56.341 | | 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)=27.185 E(kin)=25.197 temperature=2.078 | | Etotal =33.380 grad(E)=0.216 E(BOND)=29.874 E(ANGL)=26.580 | | E(DIHE)=7.034 E(IMPR)=9.534 E(VDW )=43.323 E(ELEC)=52.042 | | E(HARM)=0.000 E(CDIH)=2.496 E(NCS )=0.000 E(NOE )=7.587 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-5255.892 E(kin)=4263.925 temperature=351.726 | | Etotal =-9519.816 grad(E)=28.680 E(BOND)=1452.839 E(ANGL)=1240.937 | | E(DIHE)=2014.162 E(IMPR)=249.476 E(VDW )=518.962 E(ELEC)=-15061.035 | | E(HARM)=0.000 E(CDIH)=8.199 E(NCS )=0.000 E(NOE )=56.643 | | 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 150 steps ----------------------- | E(kin)+E(total)=114.376 E(kin)=36.591 temperature=3.018 | | Etotal =97.718 grad(E)=0.324 E(BOND)=33.288 E(ANGL)=35.826 | | E(DIHE)=5.756 E(IMPR)=18.201 E(VDW )=34.980 E(ELEC)=68.381 | | E(HARM)=0.000 E(CDIH)=2.448 E(NCS )=0.000 E(NOE )=6.784 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 508084 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 508876 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 509645 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-5490.217 E(kin)=4196.255 temperature=346.144 | | Etotal =-9686.472 grad(E)=28.723 E(BOND)=1483.295 E(ANGL)=1221.598 | | E(DIHE)=1998.991 E(IMPR)=270.725 E(VDW )=548.472 E(ELEC)=-15280.301 | | E(HARM)=0.000 E(CDIH)=6.419 E(NCS )=0.000 E(NOE )=64.329 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5458.765 E(kin)=4253.506 temperature=350.867 | | Etotal =-9712.270 grad(E)=28.412 E(BOND)=1441.016 E(ANGL)=1223.569 | | E(DIHE)=2008.312 E(IMPR)=238.478 E(VDW )=561.968 E(ELEC)=-15246.603 | | E(HARM)=0.000 E(CDIH)=8.342 E(NCS )=0.000 E(NOE )=52.649 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=42.881 E(kin)=31.263 temperature=2.579 | | Etotal =48.088 grad(E)=0.228 E(BOND)=25.430 E(ANGL)=19.264 | | E(DIHE)=8.203 E(IMPR)=15.816 E(VDW )=22.433 E(ELEC)=31.674 | | E(HARM)=0.000 E(CDIH)=2.241 E(NCS )=0.000 E(NOE )=5.325 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-5306.610 E(kin)=4261.320 temperature=351.511 | | Etotal =-9567.930 grad(E)=28.613 E(BOND)=1449.884 E(ANGL)=1236.595 | | E(DIHE)=2012.699 E(IMPR)=246.726 E(VDW )=529.713 E(ELEC)=-15107.427 | | E(HARM)=0.000 E(CDIH)=8.235 E(NCS )=0.000 E(NOE )=55.645 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=134.120 E(kin)=35.621 temperature=2.938 | | Etotal =121.179 grad(E)=0.325 E(BOND)=31.921 E(ANGL)=33.346 | | E(DIHE)=6.934 E(IMPR)=18.267 E(VDW )=37.286 E(ELEC)=101.067 | | E(HARM)=0.000 E(CDIH)=2.398 E(NCS )=0.000 E(NOE )=6.678 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 23.01783 -2.90462 4.38781 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 4067 SELRPN: 695 atoms have been selected out of 4067 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 4067 SELRPN: 695 atoms have been selected out of 4067 SELRPN: 695 atoms have been selected out of 4067 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4067 atoms have been selected out of 4067 SELRPN: 4067 atoms have been selected out of 4067 SELRPN: 4067 atoms have been selected out of 4067 SELRPN: 4067 atoms have been selected out of 4067 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 4067 SELRPN: 7 atoms have been selected out of 4067 SELRPN: 7 atoms have been selected out of 4067 SELRPN: 7 atoms have been selected out of 4067 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 4067 SELRPN: 8 atoms have been selected out of 4067 SELRPN: 8 atoms have been selected out of 4067 SELRPN: 8 atoms have been selected out of 4067 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 4067 SELRPN: 10 atoms have been selected out of 4067 SELRPN: 10 atoms have been selected out of 4067 SELRPN: 10 atoms have been selected out of 4067 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 4067 SELRPN: 3 atoms have been selected out of 4067 SELRPN: 3 atoms have been selected out of 4067 SELRPN: 3 atoms have been selected out of 4067 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 81 atoms have been selected out of 4067 SELRPN: 90 atoms have been selected out of 4067 SELRPN: 90 atoms have been selected out of 4067 SELRPN: 81 atoms have been selected out of 4067 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 89 atoms have been selected out of 4067 SELRPN: 90 atoms have been selected out of 4067 SELRPN: 90 atoms have been selected out of 4067 SELRPN: 90 atoms have been selected out of 4067 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 87 atoms have been selected out of 4067 SELRPN: 90 atoms have been selected out of 4067 SELRPN: 90 atoms have been selected out of 4067 SELRPN: 90 atoms have been selected out of 4067 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 90 atoms have been selected out of 4067 SELRPN: 90 atoms have been selected out of 4067 SELRPN: 90 atoms have been selected out of 4067 SELRPN: 90 atoms have been selected out of 4067 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 21 atoms have been selected out of 4067 SELRPN: 90 atoms have been selected out of 4067 SELRPN: 90 atoms have been selected out of 4067 SELRPN: 90 atoms have been selected out of 4067 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4067 atoms have been selected out of 4067 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4067 atoms have been selected out of 4067 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4067 atoms have been selected out of 4067 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= 12201 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 23.01783 -2.90462 4.38781 velocity [A/ps] : -0.04014 -0.00986 0.07032 ang. mom. [amu A/ps] : -56558.04236 18878.42452 6295.26919 kin. ener. [Kcal/mol] : 1.61664 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 23.01783 -2.90462 4.38781 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)=-5601.867 E(kin)=3964.790 temperature=327.051 | | Etotal =-9566.657 grad(E)=28.735 E(BOND)=1457.744 E(ANGL)=1258.673 | | E(DIHE)=1998.991 E(IMPR)=379.015 E(VDW )=548.472 E(ELEC)=-15280.301 | | E(HARM)=0.000 E(CDIH)=6.419 E(NCS )=0.000 E(NOE )=64.329 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 510110 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 510512 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 510621 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 510827 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-5987.088 E(kin)=4002.716 temperature=330.179 | | Etotal =-9989.804 grad(E)=27.533 E(BOND)=1359.232 E(ANGL)=1145.188 | | E(DIHE)=2037.850 E(IMPR)=245.512 E(VDW )=512.717 E(ELEC)=-15349.362 | | E(HARM)=0.000 E(CDIH)=8.886 E(NCS )=0.000 E(NOE )=50.171 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5841.089 E(kin)=3987.575 temperature=328.930 | | Etotal =-9828.665 grad(E)=28.342 E(BOND)=1424.889 E(ANGL)=1216.433 | | E(DIHE)=2010.272 E(IMPR)=253.198 E(VDW )=508.209 E(ELEC)=-15307.685 | | E(HARM)=0.000 E(CDIH)=9.306 E(NCS )=0.000 E(NOE )=56.713 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=124.979 E(kin)=48.698 temperature=4.017 | | Etotal =113.135 grad(E)=0.431 E(BOND)=32.463 E(ANGL)=35.959 | | E(DIHE)=8.864 E(IMPR)=28.519 E(VDW )=29.364 E(ELEC)=53.086 | | E(HARM)=0.000 E(CDIH)=2.611 E(NCS )=0.000 E(NOE )=5.921 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 510884 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 511350 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 511644 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-6089.788 E(kin)=3932.418 temperature=324.380 | | Etotal =-10022.205 grad(E)=27.778 E(BOND)=1416.763 E(ANGL)=1157.074 | | E(DIHE)=2034.602 E(IMPR)=221.939 E(VDW )=656.372 E(ELEC)=-15575.961 | | E(HARM)=0.000 E(CDIH)=3.092 E(NCS )=0.000 E(NOE )=63.914 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6026.479 E(kin)=3952.099 temperature=326.004 | | Etotal =-9978.578 grad(E)=27.972 E(BOND)=1398.104 E(ANGL)=1172.377 | | E(DIHE)=2027.025 E(IMPR)=237.591 E(VDW )=588.587 E(ELEC)=-15466.335 | | E(HARM)=0.000 E(CDIH)=5.226 E(NCS )=0.000 E(NOE )=58.848 | | 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)=34.281 E(kin)=35.465 temperature=2.925 | | Etotal =51.568 grad(E)=0.362 E(BOND)=31.959 E(ANGL)=20.573 | | E(DIHE)=7.457 E(IMPR)=13.560 E(VDW )=44.973 E(ELEC)=74.284 | | E(HARM)=0.000 E(CDIH)=2.124 E(NCS )=0.000 E(NOE )=5.092 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-5933.784 E(kin)=3969.837 temperature=327.467 | | Etotal =-9903.621 grad(E)=28.157 E(BOND)=1411.497 E(ANGL)=1194.405 | | E(DIHE)=2018.648 E(IMPR)=245.394 E(VDW )=548.398 E(ELEC)=-15387.010 | | E(HARM)=0.000 E(CDIH)=7.266 E(NCS )=0.000 E(NOE )=57.781 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=130.345 E(kin)=46.144 temperature=3.806 | | Etotal =115.533 grad(E)=0.439 E(BOND)=34.885 E(ANGL)=36.652 | | E(DIHE)=11.715 E(IMPR)=23.654 E(VDW )=55.295 E(ELEC)=102.277 | | E(HARM)=0.000 E(CDIH)=3.135 E(NCS )=0.000 E(NOE )=5.625 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 512066 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 512247 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 512466 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 512816 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-6130.547 E(kin)=3927.774 temperature=323.997 | | Etotal =-10058.321 grad(E)=27.510 E(BOND)=1369.404 E(ANGL)=1191.911 | | E(DIHE)=2023.691 E(IMPR)=231.920 E(VDW )=640.495 E(ELEC)=-15564.272 | | E(HARM)=0.000 E(CDIH)=11.347 E(NCS )=0.000 E(NOE )=37.184 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6105.181 E(kin)=3943.980 temperature=325.334 | | Etotal =-10049.162 grad(E)=27.836 E(BOND)=1389.577 E(ANGL)=1162.690 | | E(DIHE)=2021.688 E(IMPR)=231.782 E(VDW )=630.833 E(ELEC)=-15546.447 | | E(HARM)=0.000 E(CDIH)=8.097 E(NCS )=0.000 E(NOE )=52.619 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=22.297 E(kin)=29.180 temperature=2.407 | | Etotal =35.845 grad(E)=0.291 E(BOND)=24.611 E(ANGL)=21.887 | | E(DIHE)=7.249 E(IMPR)=10.425 E(VDW )=12.854 E(ELEC)=29.067 | | E(HARM)=0.000 E(CDIH)=3.986 E(NCS )=0.000 E(NOE )=7.866 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-5990.917 E(kin)=3961.218 temperature=326.756 | | Etotal =-9952.135 grad(E)=28.050 E(BOND)=1404.190 E(ANGL)=1183.833 | | E(DIHE)=2019.662 E(IMPR)=240.857 E(VDW )=575.876 E(ELEC)=-15440.155 | | E(HARM)=0.000 E(CDIH)=7.543 E(NCS )=0.000 E(NOE )=56.060 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=134.240 E(kin)=43.034 temperature=3.550 | | Etotal =118.465 grad(E)=0.424 E(BOND)=33.466 E(ANGL)=35.760 | | E(DIHE)=10.539 E(IMPR)=21.223 E(VDW )=60.030 E(ELEC)=113.597 | | E(HARM)=0.000 E(CDIH)=3.464 E(NCS )=0.000 E(NOE )=6.902 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 512977 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 513349 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 513515 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-6251.055 E(kin)=3979.815 temperature=328.290 | | Etotal =-10230.870 grad(E)=27.404 E(BOND)=1381.987 E(ANGL)=1152.004 | | E(DIHE)=2014.838 E(IMPR)=237.243 E(VDW )=687.791 E(ELEC)=-15764.172 | | E(HARM)=0.000 E(CDIH)=6.426 E(NCS )=0.000 E(NOE )=53.012 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6178.017 E(kin)=3956.625 temperature=326.377 | | Etotal =-10134.642 grad(E)=27.731 E(BOND)=1390.726 E(ANGL)=1167.312 | | E(DIHE)=2013.500 E(IMPR)=233.613 E(VDW )=631.531 E(ELEC)=-15634.518 | | E(HARM)=0.000 E(CDIH)=9.143 E(NCS )=0.000 E(NOE )=54.051 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=30.870 E(kin)=30.751 temperature=2.537 | | Etotal =45.960 grad(E)=0.332 E(BOND)=22.155 E(ANGL)=32.246 | | E(DIHE)=9.899 E(IMPR)=9.429 E(VDW )=28.927 E(ELEC)=64.209 | | E(HARM)=0.000 E(CDIH)=3.624 E(NCS )=0.000 E(NOE )=6.812 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-6037.692 E(kin)=3960.070 temperature=326.661 | | Etotal =-9997.762 grad(E)=27.970 E(BOND)=1400.824 E(ANGL)=1179.703 | | E(DIHE)=2018.121 E(IMPR)=239.046 E(VDW )=589.790 E(ELEC)=-15488.746 | | E(HARM)=0.000 E(CDIH)=7.943 E(NCS )=0.000 E(NOE )=55.558 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=142.539 E(kin)=40.364 temperature=3.330 | | Etotal =131.526 grad(E)=0.426 E(BOND)=31.570 E(ANGL)=35.640 | | E(DIHE)=10.720 E(IMPR)=19.232 E(VDW )=59.098 E(ELEC)=133.387 | | E(HARM)=0.000 E(CDIH)=3.573 E(NCS )=0.000 E(NOE )=6.934 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 23.01783 -2.90462 4.38781 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 4067 SELRPN: 695 atoms have been selected out of 4067 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 4067 SELRPN: 695 atoms have been selected out of 4067 SELRPN: 695 atoms have been selected out of 4067 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4067 atoms have been selected out of 4067 SELRPN: 4067 atoms have been selected out of 4067 SELRPN: 4067 atoms have been selected out of 4067 SELRPN: 4067 atoms have been selected out of 4067 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 4067 SELRPN: 7 atoms have been selected out of 4067 SELRPN: 7 atoms have been selected out of 4067 SELRPN: 7 atoms have been selected out of 4067 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 4067 SELRPN: 8 atoms have been selected out of 4067 SELRPN: 8 atoms have been selected out of 4067 SELRPN: 8 atoms have been selected out of 4067 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 4067 SELRPN: 10 atoms have been selected out of 4067 SELRPN: 10 atoms have been selected out of 4067 SELRPN: 10 atoms have been selected out of 4067 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 4067 SELRPN: 3 atoms have been selected out of 4067 SELRPN: 3 atoms have been selected out of 4067 SELRPN: 3 atoms have been selected out of 4067 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 81 atoms have been selected out of 4067 SELRPN: 90 atoms have been selected out of 4067 SELRPN: 90 atoms have been selected out of 4067 SELRPN: 81 atoms have been selected out of 4067 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 89 atoms have been selected out of 4067 SELRPN: 90 atoms have been selected out of 4067 SELRPN: 90 atoms have been selected out of 4067 SELRPN: 90 atoms have been selected out of 4067 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 87 atoms have been selected out of 4067 SELRPN: 90 atoms have been selected out of 4067 SELRPN: 90 atoms have been selected out of 4067 SELRPN: 90 atoms have been selected out of 4067 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 90 atoms have been selected out of 4067 SELRPN: 90 atoms have been selected out of 4067 SELRPN: 90 atoms have been selected out of 4067 SELRPN: 90 atoms have been selected out of 4067 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 21 atoms have been selected out of 4067 SELRPN: 90 atoms have been selected out of 4067 SELRPN: 90 atoms have been selected out of 4067 SELRPN: 90 atoms have been selected out of 4067 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4067 atoms have been selected out of 4067 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4067 atoms have been selected out of 4067 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4067 atoms have been selected out of 4067 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= 12201 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 23.01783 -2.90462 4.38781 velocity [A/ps] : 0.02726 0.02919 0.02355 ang. mom. [amu A/ps] : 76762.63536 -23206.58851-184056.44211 kin. ener. [Kcal/mol] : 0.52238 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 23.01783 -2.90462 4.38781 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)=-6474.868 E(kin)=3647.486 temperature=300.877 | | Etotal =-10122.354 grad(E)=27.507 E(BOND)=1359.780 E(ANGL)=1190.659 | | E(DIHE)=2014.838 E(IMPR)=329.312 E(VDW )=687.791 E(ELEC)=-15764.172 | | E(HARM)=0.000 E(CDIH)=6.426 E(NCS )=0.000 E(NOE )=53.012 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 514037 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 514193 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 514468 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-6828.836 E(kin)=3650.875 temperature=301.156 | | Etotal =-10479.711 grad(E)=26.680 E(BOND)=1319.291 E(ANGL)=1121.776 | | E(DIHE)=2029.288 E(IMPR)=234.624 E(VDW )=651.953 E(ELEC)=-15891.607 | | E(HARM)=0.000 E(CDIH)=7.799 E(NCS )=0.000 E(NOE )=47.164 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6674.079 E(kin)=3680.203 temperature=303.575 | | Etotal =-10354.281 grad(E)=26.859 E(BOND)=1342.462 E(ANGL)=1112.903 | | E(DIHE)=2022.478 E(IMPR)=241.001 E(VDW )=641.774 E(ELEC)=-15776.423 | | E(HARM)=0.000 E(CDIH)=8.501 E(NCS )=0.000 E(NOE )=53.023 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=101.089 E(kin)=27.865 temperature=2.299 | | Etotal =93.489 grad(E)=0.225 E(BOND)=24.389 E(ANGL)=29.974 | | E(DIHE)=10.896 E(IMPR)=24.077 E(VDW )=25.649 E(ELEC)=47.660 | | E(HARM)=0.000 E(CDIH)=1.980 E(NCS )=0.000 E(NOE )=4.202 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 514544 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 514708 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 514809 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-6858.339 E(kin)=3631.716 temperature=299.576 | | Etotal =-10490.055 grad(E)=26.591 E(BOND)=1363.601 E(ANGL)=1061.583 | | E(DIHE)=2026.618 E(IMPR)=208.390 E(VDW )=646.044 E(ELEC)=-15850.458 | | E(HARM)=0.000 E(CDIH)=3.571 E(NCS )=0.000 E(NOE )=50.596 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6857.856 E(kin)=3639.995 temperature=300.259 | | Etotal =-10497.851 grad(E)=26.525 E(BOND)=1321.764 E(ANGL)=1064.165 | | E(DIHE)=2022.542 E(IMPR)=236.576 E(VDW )=652.152 E(ELEC)=-15855.821 | | E(HARM)=0.000 E(CDIH)=6.409 E(NCS )=0.000 E(NOE )=54.364 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=13.606 E(kin)=25.047 temperature=2.066 | | Etotal =24.741 grad(E)=0.156 E(BOND)=20.369 E(ANGL)=19.422 | | E(DIHE)=6.220 E(IMPR)=14.196 E(VDW )=14.770 E(ELEC)=27.061 | | E(HARM)=0.000 E(CDIH)=2.634 E(NCS )=0.000 E(NOE )=6.338 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-6765.967 E(kin)=3660.099 temperature=301.917 | | Etotal =-10426.066 grad(E)=26.692 E(BOND)=1332.113 E(ANGL)=1088.534 | | E(DIHE)=2022.510 E(IMPR)=238.788 E(VDW )=646.963 E(ELEC)=-15816.122 | | E(HARM)=0.000 E(CDIH)=7.455 E(NCS )=0.000 E(NOE )=53.693 | | 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 100 steps ----------------------- | E(kin)+E(total)=116.814 E(kin)=33.257 temperature=2.743 | | Etotal =99.142 grad(E)=0.256 E(BOND)=24.738 E(ANGL)=35.095 | | E(DIHE)=8.871 E(IMPR)=19.888 E(VDW )=21.562 E(ELEC)=55.479 | | E(HARM)=0.000 E(CDIH)=2.554 E(NCS )=0.000 E(NOE )=5.419 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 515101 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 515234 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 515443 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 515780 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-6938.081 E(kin)=3686.147 temperature=304.066 | | Etotal =-10624.227 grad(E)=26.185 E(BOND)=1305.449 E(ANGL)=1041.845 | | E(DIHE)=2018.806 E(IMPR)=199.272 E(VDW )=651.635 E(ELEC)=-15912.631 | | E(HARM)=0.000 E(CDIH)=10.301 E(NCS )=0.000 E(NOE )=61.094 | | 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)=-6871.787 E(kin)=3647.848 temperature=300.907 | | Etotal =-10519.635 grad(E)=26.498 E(BOND)=1321.788 E(ANGL)=1065.918 | | E(DIHE)=2015.240 E(IMPR)=224.698 E(VDW )=643.736 E(ELEC)=-15856.179 | | E(HARM)=0.000 E(CDIH)=6.132 E(NCS )=0.000 E(NOE )=59.031 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=28.846 E(kin)=25.799 temperature=2.128 | | Etotal =44.866 grad(E)=0.141 E(BOND)=17.000 E(ANGL)=19.352 | | E(DIHE)=5.088 E(IMPR)=11.363 E(VDW )=11.174 E(ELEC)=37.670 | | E(HARM)=0.000 E(CDIH)=2.419 E(NCS )=0.000 E(NOE )=8.583 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-6801.240 E(kin)=3656.015 temperature=301.580 | | Etotal =-10457.256 grad(E)=26.627 E(BOND)=1328.671 E(ANGL)=1080.995 | | E(DIHE)=2020.087 E(IMPR)=234.091 E(VDW )=645.887 E(ELEC)=-15829.475 | | E(HARM)=0.000 E(CDIH)=7.014 E(NCS )=0.000 E(NOE )=55.473 | | 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 150 steps ----------------------- | E(kin)+E(total)=108.916 E(kin)=31.505 temperature=2.599 | | Etotal =95.757 grad(E)=0.242 E(BOND)=22.978 E(ANGL)=32.552 | | E(DIHE)=8.535 E(IMPR)=18.731 E(VDW )=18.812 E(ELEC)=53.680 | | E(HARM)=0.000 E(CDIH)=2.586 E(NCS )=0.000 E(NOE )=7.104 | | 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 516390 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 516809 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 517356 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-6944.158 E(kin)=3620.221 temperature=298.628 | | Etotal =-10564.379 grad(E)=26.303 E(BOND)=1310.543 E(ANGL)=1094.160 | | E(DIHE)=1979.885 E(IMPR)=223.909 E(VDW )=640.380 E(ELEC)=-15874.556 | | E(HARM)=0.000 E(CDIH)=6.599 E(NCS )=0.000 E(NOE )=54.702 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6953.946 E(kin)=3635.861 temperature=299.918 | | Etotal =-10589.807 grad(E)=26.333 E(BOND)=1320.916 E(ANGL)=1064.654 | | E(DIHE)=1998.245 E(IMPR)=217.477 E(VDW )=671.952 E(ELEC)=-15932.111 | | E(HARM)=0.000 E(CDIH)=7.652 E(NCS )=0.000 E(NOE )=61.408 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=8.052 E(kin)=24.341 temperature=2.008 | | Etotal =23.908 grad(E)=0.169 E(BOND)=18.198 E(ANGL)=18.264 | | E(DIHE)=10.827 E(IMPR)=12.524 E(VDW )=19.180 E(ELEC)=27.092 | | E(HARM)=0.000 E(CDIH)=1.737 E(NCS )=0.000 E(NOE )=5.767 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-6839.417 E(kin)=3650.977 temperature=301.165 | | Etotal =-10490.394 grad(E)=26.554 E(BOND)=1326.732 E(ANGL)=1076.910 | | E(DIHE)=2014.626 E(IMPR)=229.938 E(VDW )=652.404 E(ELEC)=-15855.134 | | E(HARM)=0.000 E(CDIH)=7.174 E(NCS )=0.000 E(NOE )=56.956 | | 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 200 steps ----------------------- | E(kin)+E(total)=115.263 E(kin)=31.124 temperature=2.567 | | Etotal =101.559 grad(E)=0.260 E(BOND)=22.138 E(ANGL)=30.466 | | E(DIHE)=13.168 E(IMPR)=18.818 E(VDW )=22.018 E(ELEC)=65.725 | | E(HARM)=0.000 E(CDIH)=2.418 E(NCS )=0.000 E(NOE )=7.264 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 23.01783 -2.90462 4.38781 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 4067 SELRPN: 695 atoms have been selected out of 4067 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 4067 SELRPN: 695 atoms have been selected out of 4067 SELRPN: 695 atoms have been selected out of 4067 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4067 atoms have been selected out of 4067 SELRPN: 4067 atoms have been selected out of 4067 SELRPN: 4067 atoms have been selected out of 4067 SELRPN: 4067 atoms have been selected out of 4067 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 4067 SELRPN: 7 atoms have been selected out of 4067 SELRPN: 7 atoms have been selected out of 4067 SELRPN: 7 atoms have been selected out of 4067 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 4067 SELRPN: 8 atoms have been selected out of 4067 SELRPN: 8 atoms have been selected out of 4067 SELRPN: 8 atoms have been selected out of 4067 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 4067 SELRPN: 10 atoms have been selected out of 4067 SELRPN: 10 atoms have been selected out of 4067 SELRPN: 10 atoms have been selected out of 4067 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 4067 SELRPN: 3 atoms have been selected out of 4067 SELRPN: 3 atoms have been selected out of 4067 SELRPN: 3 atoms have been selected out of 4067 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 81 atoms have been selected out of 4067 SELRPN: 90 atoms have been selected out of 4067 SELRPN: 90 atoms have been selected out of 4067 SELRPN: 81 atoms have been selected out of 4067 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 89 atoms have been selected out of 4067 SELRPN: 90 atoms have been selected out of 4067 SELRPN: 90 atoms have been selected out of 4067 SELRPN: 90 atoms have been selected out of 4067 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 87 atoms have been selected out of 4067 SELRPN: 90 atoms have been selected out of 4067 SELRPN: 90 atoms have been selected out of 4067 SELRPN: 90 atoms have been selected out of 4067 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 90 atoms have been selected out of 4067 SELRPN: 90 atoms have been selected out of 4067 SELRPN: 90 atoms have been selected out of 4067 SELRPN: 90 atoms have been selected out of 4067 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 21 atoms have been selected out of 4067 SELRPN: 90 atoms have been selected out of 4067 SELRPN: 90 atoms have been selected out of 4067 SELRPN: 90 atoms have been selected out of 4067 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4067 atoms have been selected out of 4067 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4067 atoms have been selected out of 4067 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4067 atoms have been selected out of 4067 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= 12201 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 23.01783 -2.90462 4.38781 velocity [A/ps] : -0.02160 -0.01146 -0.01224 ang. mom. [amu A/ps] :-104001.60519 -58580.06383 69390.21561 kin. ener. [Kcal/mol] : 0.18173 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 23.01783 -2.90462 4.38781 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)=-7162.444 E(kin)=3321.420 temperature=273.980 | | Etotal =-10483.864 grad(E)=26.517 E(BOND)=1288.335 E(ANGL)=1129.751 | | E(DIHE)=1979.885 E(IMPR)=291.040 E(VDW )=640.380 E(ELEC)=-15874.556 | | E(HARM)=0.000 E(CDIH)=6.599 E(NCS )=0.000 E(NOE )=54.702 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 517397 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 517321 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 517566 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-7462.972 E(kin)=3362.853 temperature=277.398 | | Etotal =-10825.824 grad(E)=25.747 E(BOND)=1225.081 E(ANGL)=988.704 | | E(DIHE)=2001.617 E(IMPR)=223.939 E(VDW )=662.698 E(ELEC)=-16001.557 | | E(HARM)=0.000 E(CDIH)=9.272 E(NCS )=0.000 E(NOE )=64.423 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7363.722 E(kin)=3371.574 temperature=278.117 | | Etotal =-10735.295 grad(E)=26.009 E(BOND)=1268.010 E(ANGL)=1035.215 | | E(DIHE)=1997.137 E(IMPR)=217.927 E(VDW )=622.459 E(ELEC)=-15941.759 | | E(HARM)=0.000 E(CDIH)=6.468 E(NCS )=0.000 E(NOE )=59.248 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=96.118 E(kin)=35.270 temperature=2.909 | | Etotal =78.280 grad(E)=0.277 E(BOND)=27.910 E(ANGL)=29.951 | | E(DIHE)=5.481 E(IMPR)=15.158 E(VDW )=17.934 E(ELEC)=51.630 | | E(HARM)=0.000 E(CDIH)=1.690 E(NCS )=0.000 E(NOE )=4.553 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 517909 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 518478 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 519146 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-7557.734 E(kin)=3349.953 temperature=276.334 | | Etotal =-10907.687 grad(E)=25.678 E(BOND)=1258.723 E(ANGL)=1002.667 | | E(DIHE)=2009.132 E(IMPR)=210.989 E(VDW )=731.432 E(ELEC)=-16185.673 | | E(HARM)=0.000 E(CDIH)=5.229 E(NCS )=0.000 E(NOE )=59.814 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-7522.184 E(kin)=3345.158 temperature=275.938 | | Etotal =-10867.342 grad(E)=25.726 E(BOND)=1258.615 E(ANGL)=1008.510 | | E(DIHE)=2000.479 E(IMPR)=211.299 E(VDW )=695.185 E(ELEC)=-16111.151 | | E(HARM)=0.000 E(CDIH)=7.242 E(NCS )=0.000 E(NOE )=62.480 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=34.337 E(kin)=24.160 temperature=1.993 | | Etotal =38.231 grad(E)=0.189 E(BOND)=28.491 E(ANGL)=19.402 | | E(DIHE)=4.590 E(IMPR)=10.363 E(VDW )=30.636 E(ELEC)=59.358 | | E(HARM)=0.000 E(CDIH)=2.209 E(NCS )=0.000 E(NOE )=2.582 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-7442.953 E(kin)=3358.366 temperature=277.028 | | Etotal =-10801.319 grad(E)=25.868 E(BOND)=1263.313 E(ANGL)=1021.863 | | E(DIHE)=1998.808 E(IMPR)=214.613 E(VDW )=658.822 E(ELEC)=-16026.455 | | E(HARM)=0.000 E(CDIH)=6.855 E(NCS )=0.000 E(NOE )=60.864 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=107.175 E(kin)=32.989 temperature=2.721 | | Etotal =90.298 grad(E)=0.276 E(BOND)=28.591 E(ANGL)=28.549 | | E(DIHE)=5.324 E(IMPR)=13.400 E(VDW )=44.185 E(ELEC)=101.331 | | E(HARM)=0.000 E(CDIH)=2.004 E(NCS )=0.000 E(NOE )=4.038 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 519750 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 520332 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 521107 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-7676.840 E(kin)=3348.156 temperature=276.185 | | Etotal =-11024.996 grad(E)=25.625 E(BOND)=1205.623 E(ANGL)=1044.000 | | E(DIHE)=2008.458 E(IMPR)=187.029 E(VDW )=732.973 E(ELEC)=-16250.435 | | E(HARM)=0.000 E(CDIH)=7.554 E(NCS )=0.000 E(NOE )=39.802 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7620.069 E(kin)=3349.137 temperature=276.266 | | Etotal =-10969.206 grad(E)=25.517 E(BOND)=1247.436 E(ANGL)=997.973 | | E(DIHE)=2006.390 E(IMPR)=217.040 E(VDW )=726.366 E(ELEC)=-16224.144 | | E(HARM)=0.000 E(CDIH)=5.464 E(NCS )=0.000 E(NOE )=54.269 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=30.596 E(kin)=24.917 temperature=2.055 | | Etotal =38.869 grad(E)=0.204 E(BOND)=23.976 E(ANGL)=17.265 | | E(DIHE)=6.402 E(IMPR)=13.293 E(VDW )=25.869 E(ELEC)=46.280 | | E(HARM)=0.000 E(CDIH)=1.956 E(NCS )=0.000 E(NOE )=5.662 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-7501.992 E(kin)=3355.290 temperature=276.774 | | Etotal =-10857.281 grad(E)=25.751 E(BOND)=1258.020 E(ANGL)=1013.900 | | E(DIHE)=2001.335 E(IMPR)=215.422 E(VDW )=681.336 E(ELEC)=-16092.351 | | E(HARM)=0.000 E(CDIH)=6.391 E(NCS )=0.000 E(NOE )=58.665 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=122.233 E(kin)=30.845 temperature=2.544 | | Etotal =110.467 grad(E)=0.303 E(BOND)=28.153 E(ANGL)=27.741 | | E(DIHE)=6.733 E(IMPR)=13.414 E(VDW )=50.383 E(ELEC)=127.451 | | E(HARM)=0.000 E(CDIH)=2.094 E(NCS )=0.000 E(NOE )=5.588 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 521450 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 521915 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 522277 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-7685.116 E(kin)=3350.212 temperature=276.355 | | Etotal =-11035.327 grad(E)=25.309 E(BOND)=1237.632 E(ANGL)=1016.047 | | E(DIHE)=1983.217 E(IMPR)=211.899 E(VDW )=753.637 E(ELEC)=-16292.185 | | E(HARM)=0.000 E(CDIH)=6.659 E(NCS )=0.000 E(NOE )=47.767 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7668.701 E(kin)=3334.311 temperature=275.043 | | Etotal =-11003.012 grad(E)=25.430 E(BOND)=1241.121 E(ANGL)=999.417 | | E(DIHE)=1993.368 E(IMPR)=211.563 E(VDW )=722.565 E(ELEC)=-16231.769 | | E(HARM)=0.000 E(CDIH)=6.767 E(NCS )=0.000 E(NOE )=53.956 | | 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)=17.956 E(kin)=27.983 temperature=2.308 | | Etotal =30.905 grad(E)=0.184 E(BOND)=26.877 E(ANGL)=14.708 | | E(DIHE)=7.610 E(IMPR)=9.770 E(VDW )=17.265 E(ELEC)=29.052 | | E(HARM)=0.000 E(CDIH)=1.735 E(NCS )=0.000 E(NOE )=6.229 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-7543.669 E(kin)=3350.045 temperature=276.341 | | Etotal =-10893.714 grad(E)=25.671 E(BOND)=1253.795 E(ANGL)=1010.279 | | E(DIHE)=1999.343 E(IMPR)=214.457 E(VDW )=691.644 E(ELEC)=-16127.206 | | E(HARM)=0.000 E(CDIH)=6.485 E(NCS )=0.000 E(NOE )=57.488 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=128.441 E(kin)=31.494 temperature=2.598 | | Etotal =115.642 grad(E)=0.311 E(BOND)=28.785 E(ANGL)=25.895 | | E(DIHE)=7.770 E(IMPR)=12.712 E(VDW )=47.928 E(ELEC)=126.643 | | E(HARM)=0.000 E(CDIH)=2.017 E(NCS )=0.000 E(NOE )=6.105 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 23.01783 -2.90462 4.38781 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 4067 SELRPN: 695 atoms have been selected out of 4067 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 4067 SELRPN: 695 atoms have been selected out of 4067 SELRPN: 695 atoms have been selected out of 4067 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4067 atoms have been selected out of 4067 SELRPN: 4067 atoms have been selected out of 4067 SELRPN: 4067 atoms have been selected out of 4067 SELRPN: 4067 atoms have been selected out of 4067 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 4067 SELRPN: 7 atoms have been selected out of 4067 SELRPN: 7 atoms have been selected out of 4067 SELRPN: 7 atoms have been selected out of 4067 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 4067 SELRPN: 8 atoms have been selected out of 4067 SELRPN: 8 atoms have been selected out of 4067 SELRPN: 8 atoms have been selected out of 4067 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 4067 SELRPN: 10 atoms have been selected out of 4067 SELRPN: 10 atoms have been selected out of 4067 SELRPN: 10 atoms have been selected out of 4067 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 4067 SELRPN: 3 atoms have been selected out of 4067 SELRPN: 3 atoms have been selected out of 4067 SELRPN: 3 atoms have been selected out of 4067 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 81 atoms have been selected out of 4067 SELRPN: 90 atoms have been selected out of 4067 SELRPN: 90 atoms have been selected out of 4067 SELRPN: 81 atoms have been selected out of 4067 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 89 atoms have been selected out of 4067 SELRPN: 90 atoms have been selected out of 4067 SELRPN: 90 atoms have been selected out of 4067 SELRPN: 90 atoms have been selected out of 4067 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 87 atoms have been selected out of 4067 SELRPN: 90 atoms have been selected out of 4067 SELRPN: 90 atoms have been selected out of 4067 SELRPN: 90 atoms have been selected out of 4067 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 90 atoms have been selected out of 4067 SELRPN: 90 atoms have been selected out of 4067 SELRPN: 90 atoms have been selected out of 4067 SELRPN: 90 atoms have been selected out of 4067 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 21 atoms have been selected out of 4067 SELRPN: 90 atoms have been selected out of 4067 SELRPN: 90 atoms have been selected out of 4067 SELRPN: 90 atoms have been selected out of 4067 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4067 atoms have been selected out of 4067 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4067 atoms have been selected out of 4067 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4067 atoms have been selected out of 4067 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= 12201 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 23.01783 -2.90462 4.38781 velocity [A/ps] : -0.01870 -0.02289 -0.02479 ang. mom. [amu A/ps] : 5209.19973 89362.66812 129423.38344 kin. ener. [Kcal/mol] : 0.36168 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 23.01783 -2.90462 4.38781 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)=-7881.685 E(kin)=3081.047 temperature=254.152 | | Etotal =-10962.732 grad(E)=25.617 E(BOND)=1215.102 E(ANGL)=1050.158 | | E(DIHE)=1983.217 E(IMPR)=272.913 E(VDW )=753.637 E(ELEC)=-16292.185 | | E(HARM)=0.000 E(CDIH)=6.659 E(NCS )=0.000 E(NOE )=47.767 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 522649 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 522577 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 522775 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-8278.230 E(kin)=3052.097 temperature=251.764 | | Etotal =-11330.327 grad(E)=24.840 E(BOND)=1172.345 E(ANGL)=942.203 | | E(DIHE)=2002.314 E(IMPR)=207.882 E(VDW )=746.393 E(ELEC)=-16461.191 | | E(HARM)=0.000 E(CDIH)=9.671 E(NCS )=0.000 E(NOE )=50.056 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8136.396 E(kin)=3078.925 temperature=253.977 | | Etotal =-11215.321 grad(E)=25.127 E(BOND)=1206.005 E(ANGL)=950.920 | | E(DIHE)=1995.945 E(IMPR)=211.825 E(VDW )=731.142 E(ELEC)=-16376.448 | | E(HARM)=0.000 E(CDIH)=7.034 E(NCS )=0.000 E(NOE )=58.257 | | 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)=121.602 E(kin)=35.052 temperature=2.891 | | Etotal =100.635 grad(E)=0.319 E(BOND)=25.422 E(ANGL)=30.599 | | E(DIHE)=10.292 E(IMPR)=12.507 E(VDW )=11.604 E(ELEC)=55.074 | | E(HARM)=0.000 E(CDIH)=2.180 E(NCS )=0.000 E(NOE )=5.220 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 522697 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 522750 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 522738 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-8358.168 E(kin)=3060.832 temperature=252.484 | | Etotal =-11419.001 grad(E)=24.576 E(BOND)=1187.028 E(ANGL)=918.890 | | E(DIHE)=1991.648 E(IMPR)=199.533 E(VDW )=865.595 E(ELEC)=-16654.786 | | E(HARM)=0.000 E(CDIH)=6.278 E(NCS )=0.000 E(NOE )=66.815 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8331.568 E(kin)=3040.909 temperature=250.841 | | Etotal =-11372.478 grad(E)=24.690 E(BOND)=1180.802 E(ANGL)=921.970 | | E(DIHE)=2002.294 E(IMPR)=208.728 E(VDW )=804.463 E(ELEC)=-16554.696 | | E(HARM)=0.000 E(CDIH)=7.453 E(NCS )=0.000 E(NOE )=56.509 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=19.514 E(kin)=16.656 temperature=1.374 | | Etotal =20.299 grad(E)=0.109 E(BOND)=23.564 E(ANGL)=16.184 | | E(DIHE)=6.430 E(IMPR)=7.267 E(VDW )=31.993 E(ELEC)=43.173 | | E(HARM)=0.000 E(CDIH)=1.868 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-8233.982 E(kin)=3059.917 temperature=252.409 | | Etotal =-11293.899 grad(E)=24.908 E(BOND)=1193.403 E(ANGL)=936.445 | | E(DIHE)=1999.119 E(IMPR)=210.277 E(VDW )=767.802 E(ELEC)=-16465.572 | | E(HARM)=0.000 E(CDIH)=7.244 E(NCS )=0.000 E(NOE )=57.383 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=130.794 E(kin)=33.381 temperature=2.754 | | Etotal =106.978 grad(E)=0.323 E(BOND)=27.560 E(ANGL)=28.437 | | E(DIHE)=9.150 E(IMPR)=10.345 E(VDW )=43.853 E(ELEC)=101.939 | | E(HARM)=0.000 E(CDIH)=2.041 E(NCS )=0.000 E(NOE )=7.219 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 522820 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 522534 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 522540 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-8409.813 E(kin)=2970.756 temperature=245.054 | | Etotal =-11380.568 grad(E)=24.745 E(BOND)=1199.061 E(ANGL)=905.704 | | E(DIHE)=2010.163 E(IMPR)=204.723 E(VDW )=854.370 E(ELEC)=-16609.330 | | E(HARM)=0.000 E(CDIH)=3.225 E(NCS )=0.000 E(NOE )=51.515 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8387.379 E(kin)=3034.935 temperature=250.348 | | Etotal =-11422.313 grad(E)=24.576 E(BOND)=1178.981 E(ANGL)=919.116 | | E(DIHE)=2000.835 E(IMPR)=196.672 E(VDW )=856.404 E(ELEC)=-16638.185 | | E(HARM)=0.000 E(CDIH)=6.369 E(NCS )=0.000 E(NOE )=57.496 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=16.183 E(kin)=23.639 temperature=1.950 | | Etotal =25.498 grad(E)=0.153 E(BOND)=22.309 E(ANGL)=17.022 | | E(DIHE)=4.314 E(IMPR)=9.037 E(VDW )=20.418 E(ELEC)=22.503 | | E(HARM)=0.000 E(CDIH)=1.938 E(NCS )=0.000 E(NOE )=2.784 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-8285.114 E(kin)=3051.589 temperature=251.722 | | Etotal =-11336.704 grad(E)=24.797 E(BOND)=1188.596 E(ANGL)=930.669 | | E(DIHE)=1999.691 E(IMPR)=205.742 E(VDW )=797.336 E(ELEC)=-16523.110 | | E(HARM)=0.000 E(CDIH)=6.952 E(NCS )=0.000 E(NOE )=57.420 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=129.310 E(kin)=32.678 temperature=2.696 | | Etotal =107.288 grad(E)=0.320 E(BOND)=26.805 E(ANGL)=26.503 | | E(DIHE)=7.916 E(IMPR)=11.819 E(VDW )=56.263 E(ELEC)=117.123 | | E(HARM)=0.000 E(CDIH)=2.049 E(NCS )=0.000 E(NOE )=6.110 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 522485 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 522586 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 523005 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-8403.773 E(kin)=3037.357 temperature=250.548 | | Etotal =-11441.130 grad(E)=24.395 E(BOND)=1161.321 E(ANGL)=898.467 | | E(DIHE)=1997.639 E(IMPR)=192.118 E(VDW )=774.202 E(ELEC)=-16520.285 | | E(HARM)=0.000 E(CDIH)=4.155 E(NCS )=0.000 E(NOE )=51.253 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8395.879 E(kin)=3031.444 temperature=250.060 | | Etotal =-11427.323 grad(E)=24.550 E(BOND)=1180.794 E(ANGL)=917.305 | | E(DIHE)=2000.829 E(IMPR)=190.631 E(VDW )=800.486 E(ELEC)=-16581.369 | | E(HARM)=0.000 E(CDIH)=5.709 E(NCS )=0.000 E(NOE )=58.292 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=11.584 E(kin)=24.813 temperature=2.047 | | Etotal =24.876 grad(E)=0.154 E(BOND)=17.835 E(ANGL)=20.413 | | E(DIHE)=4.240 E(IMPR)=6.956 E(VDW )=27.828 E(ELEC)=28.854 | | E(HARM)=0.000 E(CDIH)=2.243 E(NCS )=0.000 E(NOE )=4.529 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-8312.806 E(kin)=3046.553 temperature=251.307 | | Etotal =-11359.359 grad(E)=24.736 E(BOND)=1186.645 E(ANGL)=927.328 | | E(DIHE)=1999.976 E(IMPR)=201.964 E(VDW )=798.123 E(ELEC)=-16537.675 | | E(HARM)=0.000 E(CDIH)=6.641 E(NCS )=0.000 E(NOE )=57.638 | | 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 200 steps ----------------------- | E(kin)+E(total)=121.962 E(kin)=32.108 temperature=2.649 | | Etotal =101.624 grad(E)=0.307 E(BOND)=25.096 E(ANGL)=25.777 | | E(DIHE)=7.193 E(IMPR)=12.637 E(VDW )=50.691 E(ELEC)=105.512 | | E(HARM)=0.000 E(CDIH)=2.167 E(NCS )=0.000 E(NOE )=5.768 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 23.01783 -2.90462 4.38781 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 4067 SELRPN: 695 atoms have been selected out of 4067 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 4067 SELRPN: 695 atoms have been selected out of 4067 SELRPN: 695 atoms have been selected out of 4067 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4067 atoms have been selected out of 4067 SELRPN: 4067 atoms have been selected out of 4067 SELRPN: 4067 atoms have been selected out of 4067 SELRPN: 4067 atoms have been selected out of 4067 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 4067 SELRPN: 7 atoms have been selected out of 4067 SELRPN: 7 atoms have been selected out of 4067 SELRPN: 7 atoms have been selected out of 4067 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 4067 SELRPN: 8 atoms have been selected out of 4067 SELRPN: 8 atoms have been selected out of 4067 SELRPN: 8 atoms have been selected out of 4067 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 4067 SELRPN: 10 atoms have been selected out of 4067 SELRPN: 10 atoms have been selected out of 4067 SELRPN: 10 atoms have been selected out of 4067 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 4067 SELRPN: 3 atoms have been selected out of 4067 SELRPN: 3 atoms have been selected out of 4067 SELRPN: 3 atoms have been selected out of 4067 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 81 atoms have been selected out of 4067 SELRPN: 90 atoms have been selected out of 4067 SELRPN: 90 atoms have been selected out of 4067 SELRPN: 81 atoms have been selected out of 4067 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 89 atoms have been selected out of 4067 SELRPN: 90 atoms have been selected out of 4067 SELRPN: 90 atoms have been selected out of 4067 SELRPN: 90 atoms have been selected out of 4067 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 87 atoms have been selected out of 4067 SELRPN: 90 atoms have been selected out of 4067 SELRPN: 90 atoms have been selected out of 4067 SELRPN: 90 atoms have been selected out of 4067 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 90 atoms have been selected out of 4067 SELRPN: 90 atoms have been selected out of 4067 SELRPN: 90 atoms have been selected out of 4067 SELRPN: 90 atoms have been selected out of 4067 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 21 atoms have been selected out of 4067 SELRPN: 90 atoms have been selected out of 4067 SELRPN: 90 atoms have been selected out of 4067 SELRPN: 90 atoms have been selected out of 4067 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4067 atoms have been selected out of 4067 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4067 atoms have been selected out of 4067 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4067 atoms have been selected out of 4067 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= 12201 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 23.01783 -2.90462 4.38781 velocity [A/ps] : 0.00914 0.00362 -0.01338 ang. mom. [amu A/ps] : 169284.06005 -17188.87376 -4174.66988 kin. ener. [Kcal/mol] : 0.06698 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 23.01783 -2.90462 4.38781 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)=-8657.659 E(kin)=2715.133 temperature=223.968 | | Etotal =-11372.792 grad(E)=24.863 E(BOND)=1142.462 E(ANGL)=929.186 | | E(DIHE)=1997.639 E(IMPR)=248.596 E(VDW )=774.202 E(ELEC)=-16520.285 | | E(HARM)=0.000 E(CDIH)=4.155 E(NCS )=0.000 E(NOE )=51.253 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 523052 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 523283 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-9005.911 E(kin)=2738.754 temperature=225.917 | | Etotal =-11744.665 grad(E)=23.998 E(BOND)=1131.104 E(ANGL)=828.095 | | E(DIHE)=1983.040 E(IMPR)=188.323 E(VDW )=814.114 E(ELEC)=-16748.436 | | E(HARM)=0.000 E(CDIH)=6.076 E(NCS )=0.000 E(NOE )=53.018 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8856.301 E(kin)=2771.291 temperature=228.600 | | Etotal =-11627.593 grad(E)=23.987 E(BOND)=1134.908 E(ANGL)=864.324 | | E(DIHE)=1981.809 E(IMPR)=192.343 E(VDW )=780.121 E(ELEC)=-16644.215 | | E(HARM)=0.000 E(CDIH)=5.982 E(NCS )=0.000 E(NOE )=57.136 | | 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)=100.359 E(kin)=24.996 temperature=2.062 | | Etotal =91.912 grad(E)=0.339 E(BOND)=24.304 E(ANGL)=19.291 | | E(DIHE)=9.485 E(IMPR)=9.997 E(VDW )=21.662 E(ELEC)=75.170 | | E(HARM)=0.000 E(CDIH)=2.869 E(NCS )=0.000 E(NOE )=6.371 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 523571 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 524025 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 524478 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-9031.951 E(kin)=2726.415 temperature=224.899 | | Etotal =-11758.366 grad(E)=23.706 E(BOND)=1147.885 E(ANGL)=811.375 | | E(DIHE)=2001.665 E(IMPR)=191.618 E(VDW )=864.465 E(ELEC)=-16843.179 | | E(HARM)=0.000 E(CDIH)=4.948 E(NCS )=0.000 E(NOE )=62.857 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9023.107 E(kin)=2729.928 temperature=225.188 | | Etotal =-11753.035 grad(E)=23.618 E(BOND)=1125.493 E(ANGL)=848.353 | | E(DIHE)=1993.329 E(IMPR)=191.008 E(VDW )=865.532 E(ELEC)=-16839.087 | | E(HARM)=0.000 E(CDIH)=5.350 E(NCS )=0.000 E(NOE )=56.987 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=4.446 E(kin)=18.524 temperature=1.528 | | Etotal =18.168 grad(E)=0.172 E(BOND)=18.450 E(ANGL)=18.238 | | E(DIHE)=7.902 E(IMPR)=6.586 E(VDW )=23.475 E(ELEC)=34.069 | | E(HARM)=0.000 E(CDIH)=1.797 E(NCS )=0.000 E(NOE )=3.507 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-8939.704 E(kin)=2750.610 temperature=226.894 | | Etotal =-11690.314 grad(E)=23.802 E(BOND)=1130.201 E(ANGL)=856.338 | | E(DIHE)=1987.569 E(IMPR)=191.676 E(VDW )=822.826 E(ELEC)=-16741.651 | | E(HARM)=0.000 E(CDIH)=5.666 E(NCS )=0.000 E(NOE )=57.061 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=109.553 E(kin)=30.194 temperature=2.491 | | Etotal =91.230 grad(E)=0.326 E(BOND)=22.084 E(ANGL)=20.400 | | E(DIHE)=10.459 E(IMPR)=8.492 E(VDW )=48.311 E(ELEC)=113.575 | | E(HARM)=0.000 E(CDIH)=2.414 E(NCS )=0.000 E(NOE )=5.143 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 524999 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 525626 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 526312 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-9100.384 E(kin)=2713.347 temperature=223.821 | | Etotal =-11813.731 grad(E)=23.562 E(BOND)=1107.896 E(ANGL)=863.363 | | E(DIHE)=2004.693 E(IMPR)=183.568 E(VDW )=848.223 E(ELEC)=-16878.779 | | E(HARM)=0.000 E(CDIH)=2.311 E(NCS )=0.000 E(NOE )=54.994 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9064.652 E(kin)=2735.840 temperature=225.676 | | Etotal =-11800.492 grad(E)=23.510 E(BOND)=1124.086 E(ANGL)=831.255 | | E(DIHE)=1996.165 E(IMPR)=181.611 E(VDW )=849.446 E(ELEC)=-16845.356 | | E(HARM)=0.000 E(CDIH)=6.358 E(NCS )=0.000 E(NOE )=55.942 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=19.227 E(kin)=16.430 temperature=1.355 | | Etotal =24.599 grad(E)=0.150 E(BOND)=17.378 E(ANGL)=13.207 | | E(DIHE)=4.662 E(IMPR)=8.405 E(VDW )=18.435 E(ELEC)=22.618 | | E(HARM)=0.000 E(CDIH)=1.789 E(NCS )=0.000 E(NOE )=5.946 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-8981.353 E(kin)=2745.686 temperature=226.488 | | Etotal =-11727.040 grad(E)=23.705 E(BOND)=1128.163 E(ANGL)=847.977 | | E(DIHE)=1990.434 E(IMPR)=188.321 E(VDW )=831.700 E(ELEC)=-16776.219 | | E(HARM)=0.000 E(CDIH)=5.897 E(NCS )=0.000 E(NOE )=56.688 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=107.674 E(kin)=27.318 temperature=2.253 | | Etotal =91.913 grad(E)=0.312 E(BOND)=20.835 E(ANGL)=21.803 | | E(DIHE)=9.828 E(IMPR)=9.702 E(VDW )=42.740 E(ELEC)=105.641 | | E(HARM)=0.000 E(CDIH)=2.249 E(NCS )=0.000 E(NOE )=5.449 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 527105 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 527855 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 528573 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-9146.880 E(kin)=2704.523 temperature=223.093 | | Etotal =-11851.404 grad(E)=23.468 E(BOND)=1123.002 E(ANGL)=865.522 | | E(DIHE)=1996.727 E(IMPR)=180.206 E(VDW )=883.926 E(ELEC)=-16959.214 | | E(HARM)=0.000 E(CDIH)=6.253 E(NCS )=0.000 E(NOE )=52.176 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9116.293 E(kin)=2732.953 temperature=225.438 | | Etotal =-11849.246 grad(E)=23.417 E(BOND)=1125.543 E(ANGL)=832.087 | | E(DIHE)=2001.714 E(IMPR)=184.201 E(VDW )=839.813 E(ELEC)=-16894.088 | | E(HARM)=0.000 E(CDIH)=4.926 E(NCS )=0.000 E(NOE )=56.558 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=15.193 E(kin)=18.088 temperature=1.492 | | Etotal =24.055 grad(E)=0.208 E(BOND)=17.896 E(ANGL)=15.299 | | E(DIHE)=4.653 E(IMPR)=6.050 E(VDW )=21.004 E(ELEC)=32.935 | | E(HARM)=0.000 E(CDIH)=2.093 E(NCS )=0.000 E(NOE )=6.024 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-9015.088 E(kin)=2742.503 temperature=226.226 | | Etotal =-11757.591 grad(E)=23.633 E(BOND)=1127.508 E(ANGL)=844.005 | | E(DIHE)=1993.254 E(IMPR)=187.291 E(VDW )=833.728 E(ELEC)=-16805.687 | | E(HARM)=0.000 E(CDIH)=5.654 E(NCS )=0.000 E(NOE )=56.656 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=110.305 E(kin)=25.921 temperature=2.138 | | Etotal =96.337 grad(E)=0.315 E(BOND)=20.173 E(ANGL)=21.504 | | E(DIHE)=10.085 E(IMPR)=9.107 E(VDW )=38.635 E(ELEC)=106.048 | | E(HARM)=0.000 E(CDIH)=2.251 E(NCS )=0.000 E(NOE )=5.599 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 23.01783 -2.90462 4.38781 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 4067 SELRPN: 695 atoms have been selected out of 4067 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 4067 SELRPN: 695 atoms have been selected out of 4067 SELRPN: 695 atoms have been selected out of 4067 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4067 atoms have been selected out of 4067 SELRPN: 4067 atoms have been selected out of 4067 SELRPN: 4067 atoms have been selected out of 4067 SELRPN: 4067 atoms have been selected out of 4067 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 4067 SELRPN: 7 atoms have been selected out of 4067 SELRPN: 7 atoms have been selected out of 4067 SELRPN: 7 atoms have been selected out of 4067 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 4067 SELRPN: 8 atoms have been selected out of 4067 SELRPN: 8 atoms have been selected out of 4067 SELRPN: 8 atoms have been selected out of 4067 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 4067 SELRPN: 10 atoms have been selected out of 4067 SELRPN: 10 atoms have been selected out of 4067 SELRPN: 10 atoms have been selected out of 4067 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 4067 SELRPN: 3 atoms have been selected out of 4067 SELRPN: 3 atoms have been selected out of 4067 SELRPN: 3 atoms have been selected out of 4067 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 81 atoms have been selected out of 4067 SELRPN: 90 atoms have been selected out of 4067 SELRPN: 90 atoms have been selected out of 4067 SELRPN: 81 atoms have been selected out of 4067 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 89 atoms have been selected out of 4067 SELRPN: 90 atoms have been selected out of 4067 SELRPN: 90 atoms have been selected out of 4067 SELRPN: 90 atoms have been selected out of 4067 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 87 atoms have been selected out of 4067 SELRPN: 90 atoms have been selected out of 4067 SELRPN: 90 atoms have been selected out of 4067 SELRPN: 90 atoms have been selected out of 4067 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 90 atoms have been selected out of 4067 SELRPN: 90 atoms have been selected out of 4067 SELRPN: 90 atoms have been selected out of 4067 SELRPN: 90 atoms have been selected out of 4067 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 21 atoms have been selected out of 4067 SELRPN: 90 atoms have been selected out of 4067 SELRPN: 90 atoms have been selected out of 4067 SELRPN: 90 atoms have been selected out of 4067 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4067 atoms have been selected out of 4067 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4067 atoms have been selected out of 4067 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4067 atoms have been selected out of 4067 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= 12201 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 23.01783 -2.90462 4.38781 velocity [A/ps] : 0.00320 0.05373 0.05795 ang. mom. [amu A/ps] : 11092.02078-141793.47299 -94780.20344 kin. ener. [Kcal/mol] : 1.52006 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 23.01783 -2.90462 4.38781 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)=-9420.511 E(kin)=2401.396 temperature=198.088 | | Etotal =-11821.907 grad(E)=23.598 E(BOND)=1106.208 E(ANGL)=897.937 | | E(DIHE)=1996.727 E(IMPR)=194.080 E(VDW )=883.926 E(ELEC)=-16959.214 | | E(HARM)=0.000 E(CDIH)=6.253 E(NCS )=0.000 E(NOE )=52.176 | | 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 528808 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 528646 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-9693.591 E(kin)=2441.483 temperature=201.395 | | Etotal =-12135.073 grad(E)=22.495 E(BOND)=1052.531 E(ANGL)=767.328 | | E(DIHE)=2023.002 E(IMPR)=172.241 E(VDW )=847.608 E(ELEC)=-17050.944 | | E(HARM)=0.000 E(CDIH)=4.770 E(NCS )=0.000 E(NOE )=48.391 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9591.981 E(kin)=2458.507 temperature=202.799 | | Etotal =-12050.488 grad(E)=22.825 E(BOND)=1072.454 E(ANGL)=805.963 | | E(DIHE)=2013.753 E(IMPR)=174.989 E(VDW )=829.206 E(ELEC)=-17005.827 | | E(HARM)=0.000 E(CDIH)=5.838 E(NCS )=0.000 E(NOE )=53.136 | | 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)=94.239 E(kin)=26.668 temperature=2.200 | | Etotal =82.203 grad(E)=0.261 E(BOND)=19.466 E(ANGL)=30.475 | | E(DIHE)=6.712 E(IMPR)=5.731 E(VDW )=26.403 E(ELEC)=33.456 | | E(HARM)=0.000 E(CDIH)=2.205 E(NCS )=0.000 E(NOE )=2.885 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 528620 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 528784 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 529072 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-9778.121 E(kin)=2444.510 temperature=201.645 | | Etotal =-12222.631 grad(E)=22.552 E(BOND)=1069.685 E(ANGL)=749.562 | | E(DIHE)=2000.023 E(IMPR)=172.567 E(VDW )=882.010 E(ELEC)=-17146.851 | | E(HARM)=0.000 E(CDIH)=4.794 E(NCS )=0.000 E(NOE )=45.579 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9735.158 E(kin)=2435.077 temperature=200.867 | | Etotal =-12170.235 grad(E)=22.534 E(BOND)=1056.486 E(ANGL)=760.174 | | E(DIHE)=2016.092 E(IMPR)=170.624 E(VDW )=902.955 E(ELEC)=-17134.909 | | E(HARM)=0.000 E(CDIH)=5.814 E(NCS )=0.000 E(NOE )=52.530 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=21.288 E(kin)=13.124 temperature=1.083 | | Etotal =25.428 grad(E)=0.135 E(BOND)=13.418 E(ANGL)=13.836 | | E(DIHE)=8.020 E(IMPR)=8.926 E(VDW )=29.590 E(ELEC)=30.148 | | E(HARM)=0.000 E(CDIH)=1.921 E(NCS )=0.000 E(NOE )=3.040 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-9663.569 E(kin)=2446.792 temperature=201.833 | | Etotal =-12110.362 grad(E)=22.680 E(BOND)=1064.470 E(ANGL)=783.068 | | E(DIHE)=2014.922 E(IMPR)=172.806 E(VDW )=866.081 E(ELEC)=-17070.368 | | E(HARM)=0.000 E(CDIH)=5.826 E(NCS )=0.000 E(NOE )=52.833 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=98.954 E(kin)=24.062 temperature=1.985 | | Etotal =85.363 grad(E)=0.254 E(BOND)=18.526 E(ANGL)=32.928 | | E(DIHE)=7.487 E(IMPR)=7.812 E(VDW )=46.325 E(ELEC)=71.970 | | E(HARM)=0.000 E(CDIH)=2.068 E(NCS )=0.000 E(NOE )=2.979 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 529447 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 529615 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 530128 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-9843.722 E(kin)=2460.119 temperature=202.932 | | Etotal =-12303.841 grad(E)=22.202 E(BOND)=1053.537 E(ANGL)=764.565 | | E(DIHE)=1986.414 E(IMPR)=154.860 E(VDW )=891.688 E(ELEC)=-17219.431 | | E(HARM)=0.000 E(CDIH)=5.288 E(NCS )=0.000 E(NOE )=59.237 | | 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)=-9820.379 E(kin)=2432.903 temperature=200.687 | | Etotal =-12253.282 grad(E)=22.321 E(BOND)=1048.539 E(ANGL)=772.446 | | E(DIHE)=1990.323 E(IMPR)=168.900 E(VDW )=898.514 E(ELEC)=-17191.597 | | E(HARM)=0.000 E(CDIH)=5.185 E(NCS )=0.000 E(NOE )=54.408 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=13.855 E(kin)=20.282 temperature=1.673 | | Etotal =21.035 grad(E)=0.203 E(BOND)=16.869 E(ANGL)=11.739 | | E(DIHE)=7.111 E(IMPR)=8.457 E(VDW )=22.976 E(ELEC)=26.958 | | E(HARM)=0.000 E(CDIH)=0.841 E(NCS )=0.000 E(NOE )=4.531 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-9715.839 E(kin)=2442.162 temperature=201.451 | | Etotal =-12158.002 grad(E)=22.560 E(BOND)=1059.160 E(ANGL)=779.528 | | E(DIHE)=2006.722 E(IMPR)=171.504 E(VDW )=876.892 E(ELEC)=-17110.778 | | E(HARM)=0.000 E(CDIH)=5.612 E(NCS )=0.000 E(NOE )=53.358 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=109.801 E(kin)=23.790 temperature=1.962 | | Etotal =97.696 grad(E)=0.292 E(BOND)=19.495 E(ANGL)=28.175 | | E(DIHE)=13.737 E(IMPR)=8.241 E(VDW )=42.900 E(ELEC)=83.434 | | E(HARM)=0.000 E(CDIH)=1.782 E(NCS )=0.000 E(NOE )=3.648 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 530818 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 531535 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-9849.176 E(kin)=2402.881 temperature=198.211 | | Etotal =-12252.058 grad(E)=22.487 E(BOND)=1061.231 E(ANGL)=789.031 | | E(DIHE)=1986.893 E(IMPR)=159.989 E(VDW )=918.462 E(ELEC)=-17228.095 | | E(HARM)=0.000 E(CDIH)=5.653 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9867.405 E(kin)=2424.202 temperature=199.970 | | Etotal =-12291.608 grad(E)=22.191 E(BOND)=1040.129 E(ANGL)=757.527 | | E(DIHE)=1982.686 E(IMPR)=166.320 E(VDW )=884.411 E(ELEC)=-17181.025 | | E(HARM)=0.000 E(CDIH)=5.860 E(NCS )=0.000 E(NOE )=52.484 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=11.545 E(kin)=22.622 temperature=1.866 | | Etotal =23.993 grad(E)=0.228 E(BOND)=16.640 E(ANGL)=20.588 | | E(DIHE)=5.452 E(IMPR)=12.361 E(VDW )=18.686 E(ELEC)=26.223 | | E(HARM)=0.000 E(CDIH)=0.987 E(NCS )=0.000 E(NOE )=7.087 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-9753.731 E(kin)=2437.672 temperature=201.081 | | Etotal =-12191.403 grad(E)=22.468 E(BOND)=1054.402 E(ANGL)=774.027 | | E(DIHE)=2000.713 E(IMPR)=170.208 E(VDW )=878.772 E(ELEC)=-17128.339 | | E(HARM)=0.000 E(CDIH)=5.674 E(NCS )=0.000 E(NOE )=53.140 | | 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 200 steps ----------------------- | E(kin)+E(total)=115.684 E(kin)=24.757 temperature=2.042 | | Etotal =103.195 grad(E)=0.320 E(BOND)=20.547 E(ANGL)=28.144 | | E(DIHE)=16.040 E(IMPR)=9.704 E(VDW )=38.447 E(ELEC)=79.486 | | E(HARM)=0.000 E(CDIH)=1.624 E(NCS )=0.000 E(NOE )=4.763 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 23.01783 -2.90462 4.38781 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 4067 SELRPN: 695 atoms have been selected out of 4067 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 4067 SELRPN: 695 atoms have been selected out of 4067 SELRPN: 695 atoms have been selected out of 4067 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4067 atoms have been selected out of 4067 SELRPN: 4067 atoms have been selected out of 4067 SELRPN: 4067 atoms have been selected out of 4067 SELRPN: 4067 atoms have been selected out of 4067 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 4067 SELRPN: 7 atoms have been selected out of 4067 SELRPN: 7 atoms have been selected out of 4067 SELRPN: 7 atoms have been selected out of 4067 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 4067 SELRPN: 8 atoms have been selected out of 4067 SELRPN: 8 atoms have been selected out of 4067 SELRPN: 8 atoms have been selected out of 4067 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 4067 SELRPN: 10 atoms have been selected out of 4067 SELRPN: 10 atoms have been selected out of 4067 SELRPN: 10 atoms have been selected out of 4067 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 4067 SELRPN: 3 atoms have been selected out of 4067 SELRPN: 3 atoms have been selected out of 4067 SELRPN: 3 atoms have been selected out of 4067 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 81 atoms have been selected out of 4067 SELRPN: 90 atoms have been selected out of 4067 SELRPN: 90 atoms have been selected out of 4067 SELRPN: 81 atoms have been selected out of 4067 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 89 atoms have been selected out of 4067 SELRPN: 90 atoms have been selected out of 4067 SELRPN: 90 atoms have been selected out of 4067 SELRPN: 90 atoms have been selected out of 4067 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 87 atoms have been selected out of 4067 SELRPN: 90 atoms have been selected out of 4067 SELRPN: 90 atoms have been selected out of 4067 SELRPN: 90 atoms have been selected out of 4067 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 90 atoms have been selected out of 4067 SELRPN: 90 atoms have been selected out of 4067 SELRPN: 90 atoms have been selected out of 4067 SELRPN: 90 atoms have been selected out of 4067 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 21 atoms have been selected out of 4067 SELRPN: 90 atoms have been selected out of 4067 SELRPN: 90 atoms have been selected out of 4067 SELRPN: 90 atoms have been selected out of 4067 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4067 atoms have been selected out of 4067 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4067 atoms have been selected out of 4067 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4067 atoms have been selected out of 4067 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= 12201 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 23.01783 -2.90462 4.38781 velocity [A/ps] : 0.00488 -0.00594 -0.02183 ang. mom. [amu A/ps] :-132017.60369 30920.39178 169206.69049 kin. ener. [Kcal/mol] : 0.13020 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 23.01783 -2.90462 4.38781 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)=-10115.739 E(kin)=2116.833 temperature=174.615 | | Etotal =-12232.572 grad(E)=22.559 E(BOND)=1045.263 E(ANGL)=816.655 | | E(DIHE)=1986.893 E(IMPR)=167.819 E(VDW )=918.462 E(ELEC)=-17228.095 | | E(HARM)=0.000 E(CDIH)=5.653 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 | ------------------------------------------------------------------------------- NBONDS: found 532208 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 532300 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-10460.239 E(kin)=2128.244 temperature=175.556 | | Etotal =-12588.483 grad(E)=21.041 E(BOND)=989.939 E(ANGL)=743.023 | | E(DIHE)=1988.216 E(IMPR)=155.403 E(VDW )=872.509 E(ELEC)=-17394.557 | | E(HARM)=0.000 E(CDIH)=5.752 E(NCS )=0.000 E(NOE )=51.233 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10336.791 E(kin)=2163.251 temperature=178.444 | | Etotal =-12500.041 grad(E)=21.377 E(BOND)=1005.637 E(ANGL)=731.584 | | E(DIHE)=1981.099 E(IMPR)=157.179 E(VDW )=890.568 E(ELEC)=-17323.515 | | E(HARM)=0.000 E(CDIH)=5.968 E(NCS )=0.000 E(NOE )=51.439 | | 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 50 steps ----------------------- | E(kin)+E(total)=107.263 E(kin)=29.076 temperature=2.398 | | Etotal =88.386 grad(E)=0.347 E(BOND)=21.632 E(ANGL)=18.504 | | E(DIHE)=6.751 E(IMPR)=6.941 E(VDW )=12.684 E(ELEC)=56.031 | | E(HARM)=0.000 E(CDIH)=1.342 E(NCS )=0.000 E(NOE )=6.558 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 532341 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 532584 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-10529.574 E(kin)=2126.278 temperature=175.394 | | Etotal =-12655.851 grad(E)=20.733 E(BOND)=978.396 E(ANGL)=696.115 | | E(DIHE)=1986.229 E(IMPR)=160.766 E(VDW )=990.601 E(ELEC)=-17525.226 | | E(HARM)=0.000 E(CDIH)=5.688 E(NCS )=0.000 E(NOE )=51.581 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10501.561 E(kin)=2129.695 temperature=175.676 | | Etotal =-12631.256 grad(E)=20.993 E(BOND)=986.938 E(ANGL)=708.326 | | E(DIHE)=1982.181 E(IMPR)=157.523 E(VDW )=942.849 E(ELEC)=-17466.867 | | E(HARM)=0.000 E(CDIH)=5.102 E(NCS )=0.000 E(NOE )=52.693 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=22.349 E(kin)=14.099 temperature=1.163 | | Etotal =23.932 grad(E)=0.239 E(BOND)=18.517 E(ANGL)=17.103 | | E(DIHE)=5.018 E(IMPR)=7.324 E(VDW )=31.405 E(ELEC)=43.890 | | E(HARM)=0.000 E(CDIH)=0.849 E(NCS )=0.000 E(NOE )=3.374 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-10419.176 E(kin)=2146.473 temperature=177.060 | | Etotal =-12565.649 grad(E)=21.185 E(BOND)=996.287 E(ANGL)=719.955 | | E(DIHE)=1981.640 E(IMPR)=157.351 E(VDW )=916.709 E(ELEC)=-17395.191 | | E(HARM)=0.000 E(CDIH)=5.535 E(NCS )=0.000 E(NOE )=52.066 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=113.092 E(kin)=28.348 temperature=2.338 | | Etotal =92.178 grad(E)=0.354 E(BOND)=22.200 E(ANGL)=21.276 | | E(DIHE)=5.972 E(IMPR)=7.138 E(VDW )=35.453 E(ELEC)=87.580 | | E(HARM)=0.000 E(CDIH)=1.203 E(NCS )=0.000 E(NOE )=5.253 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 533173 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 533767 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 534155 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-10571.567 E(kin)=2136.665 temperature=176.251 | | Etotal =-12708.232 grad(E)=20.968 E(BOND)=979.667 E(ANGL)=693.873 | | E(DIHE)=1992.920 E(IMPR)=143.924 E(VDW )=1026.416 E(ELEC)=-17593.976 | | E(HARM)=0.000 E(CDIH)=3.328 E(NCS )=0.000 E(NOE )=45.616 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10543.633 E(kin)=2127.567 temperature=175.500 | | Etotal =-12671.200 grad(E)=20.900 E(BOND)=984.666 E(ANGL)=693.641 | | E(DIHE)=1991.846 E(IMPR)=151.929 E(VDW )=997.956 E(ELEC)=-17545.334 | | E(HARM)=0.000 E(CDIH)=4.897 E(NCS )=0.000 E(NOE )=49.200 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=16.855 E(kin)=11.820 temperature=0.975 | | Etotal =22.152 grad(E)=0.115 E(BOND)=13.240 E(ANGL)=8.962 | | E(DIHE)=1.943 E(IMPR)=7.298 E(VDW )=26.422 E(ELEC)=40.016 | | E(HARM)=0.000 E(CDIH)=1.052 E(NCS )=0.000 E(NOE )=4.423 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-10460.661 E(kin)=2140.171 temperature=176.540 | | Etotal =-12600.832 grad(E)=21.090 E(BOND)=992.413 E(ANGL)=711.183 | | E(DIHE)=1985.042 E(IMPR)=155.544 E(VDW )=943.791 E(ELEC)=-17445.239 | | E(HARM)=0.000 E(CDIH)=5.322 E(NCS )=0.000 E(NOE )=51.110 | | 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)=109.833 E(kin)=25.724 temperature=2.122 | | Etotal =91.125 grad(E)=0.326 E(BOND)=20.421 E(ANGL)=21.964 | | E(DIHE)=6.942 E(IMPR)=7.632 E(VDW )=50.374 E(ELEC)=103.232 | | E(HARM)=0.000 E(CDIH)=1.194 E(NCS )=0.000 E(NOE )=5.171 | | 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 534524 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 534989 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 535572 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-10583.363 E(kin)=2105.412 temperature=173.673 | | Etotal =-12688.776 grad(E)=20.629 E(BOND)=966.273 E(ANGL)=712.775 | | E(DIHE)=1974.206 E(IMPR)=155.302 E(VDW )=959.950 E(ELEC)=-17506.052 | | E(HARM)=0.000 E(CDIH)=3.358 E(NCS )=0.000 E(NOE )=45.411 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10589.459 E(kin)=2121.599 temperature=175.008 | | Etotal =-12711.058 grad(E)=20.785 E(BOND)=979.592 E(ANGL)=696.993 | | E(DIHE)=1990.185 E(IMPR)=150.253 E(VDW )=1018.569 E(ELEC)=-17601.888 | | E(HARM)=0.000 E(CDIH)=4.952 E(NCS )=0.000 E(NOE )=50.285 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=12.543 E(kin)=16.274 temperature=1.342 | | Etotal =19.420 grad(E)=0.191 E(BOND)=12.852 E(ANGL)=13.453 | | E(DIHE)=5.539 E(IMPR)=6.340 E(VDW )=35.751 E(ELEC)=55.037 | | E(HARM)=0.000 E(CDIH)=1.320 E(NCS )=0.000 E(NOE )=2.764 | | E(COUP)=0.000 E(CARB)=0.000 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)=-10492.861 E(kin)=2135.528 temperature=176.157 | | Etotal =-12628.389 grad(E)=21.014 E(BOND)=989.208 E(ANGL)=707.636 | | E(DIHE)=1986.328 E(IMPR)=154.221 E(VDW )=962.486 E(ELEC)=-17484.401 | | E(HARM)=0.000 E(CDIH)=5.230 E(NCS )=0.000 E(NOE )=50.904 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=110.441 E(kin)=25.043 temperature=2.066 | | Etotal =92.737 grad(E)=0.326 E(BOND)=19.618 E(ANGL)=21.091 | | E(DIHE)=6.984 E(IMPR)=7.680 E(VDW )=57.194 E(ELEC)=115.546 | | E(HARM)=0.000 E(CDIH)=1.237 E(NCS )=0.000 E(NOE )=4.700 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 23.01783 -2.90462 4.38781 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 4067 SELRPN: 695 atoms have been selected out of 4067 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 4067 SELRPN: 695 atoms have been selected out of 4067 SELRPN: 695 atoms have been selected out of 4067 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4067 atoms have been selected out of 4067 SELRPN: 4067 atoms have been selected out of 4067 SELRPN: 4067 atoms have been selected out of 4067 SELRPN: 4067 atoms have been selected out of 4067 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 4067 SELRPN: 7 atoms have been selected out of 4067 SELRPN: 7 atoms have been selected out of 4067 SELRPN: 7 atoms have been selected out of 4067 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 4067 SELRPN: 8 atoms have been selected out of 4067 SELRPN: 8 atoms have been selected out of 4067 SELRPN: 8 atoms have been selected out of 4067 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 4067 SELRPN: 10 atoms have been selected out of 4067 SELRPN: 10 atoms have been selected out of 4067 SELRPN: 10 atoms have been selected out of 4067 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 4067 SELRPN: 3 atoms have been selected out of 4067 SELRPN: 3 atoms have been selected out of 4067 SELRPN: 3 atoms have been selected out of 4067 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 81 atoms have been selected out of 4067 SELRPN: 90 atoms have been selected out of 4067 SELRPN: 90 atoms have been selected out of 4067 SELRPN: 81 atoms have been selected out of 4067 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 89 atoms have been selected out of 4067 SELRPN: 90 atoms have been selected out of 4067 SELRPN: 90 atoms have been selected out of 4067 SELRPN: 90 atoms have been selected out of 4067 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 87 atoms have been selected out of 4067 SELRPN: 90 atoms have been selected out of 4067 SELRPN: 90 atoms have been selected out of 4067 SELRPN: 90 atoms have been selected out of 4067 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 90 atoms have been selected out of 4067 SELRPN: 90 atoms have been selected out of 4067 SELRPN: 90 atoms have been selected out of 4067 SELRPN: 90 atoms have been selected out of 4067 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 21 atoms have been selected out of 4067 SELRPN: 90 atoms have been selected out of 4067 SELRPN: 90 atoms have been selected out of 4067 SELRPN: 90 atoms have been selected out of 4067 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4067 atoms have been selected out of 4067 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4067 atoms have been selected out of 4067 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4067 atoms have been selected out of 4067 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= 12201 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 23.01783 -2.90462 4.38781 velocity [A/ps] : 0.01061 0.00162 0.01560 ang. mom. [amu A/ps] : 66255.78041 -53433.26317 21439.69253 kin. ener. [Kcal/mol] : 0.08715 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 23.01783 -2.90462 4.38781 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)=-10855.931 E(kin)=1805.801 temperature=148.958 | | Etotal =-12661.732 grad(E)=20.802 E(BOND)=958.777 E(ANGL)=739.600 | | E(DIHE)=1974.206 E(IMPR)=163.018 E(VDW )=959.950 E(ELEC)=-17506.052 | | E(HARM)=0.000 E(CDIH)=3.358 E(NCS )=0.000 E(NOE )=45.411 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 535513 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 535607 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-11170.599 E(kin)=1823.200 temperature=150.394 | | Etotal =-12993.799 grad(E)=19.340 E(BOND)=927.634 E(ANGL)=639.457 | | E(DIHE)=1985.910 E(IMPR)=123.192 E(VDW )=1044.968 E(ELEC)=-17765.272 | | E(HARM)=0.000 E(CDIH)=3.279 E(NCS )=0.000 E(NOE )=47.034 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11052.892 E(kin)=1856.723 temperature=153.159 | | Etotal =-12909.614 grad(E)=19.681 E(BOND)=936.658 E(ANGL)=646.252 | | E(DIHE)=1993.402 E(IMPR)=141.880 E(VDW )=994.285 E(ELEC)=-17676.094 | | E(HARM)=0.000 E(CDIH)=4.678 E(NCS )=0.000 E(NOE )=49.325 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=101.238 E(kin)=22.782 temperature=1.879 | | Etotal =85.459 grad(E)=0.282 E(BOND)=16.972 E(ANGL)=19.029 | | E(DIHE)=4.781 E(IMPR)=6.203 E(VDW )=28.228 E(ELEC)=88.278 | | E(HARM)=0.000 E(CDIH)=1.044 E(NCS )=0.000 E(NOE )=2.743 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 535803 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 536037 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-11256.456 E(kin)=1834.299 temperature=151.309 | | Etotal =-13090.754 grad(E)=19.119 E(BOND)=921.048 E(ANGL)=614.747 | | E(DIHE)=1980.436 E(IMPR)=136.981 E(VDW )=991.836 E(ELEC)=-17785.429 | | E(HARM)=0.000 E(CDIH)=3.747 E(NCS )=0.000 E(NOE )=45.880 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11220.550 E(kin)=1829.117 temperature=150.882 | | Etotal =-13049.667 grad(E)=19.249 E(BOND)=918.876 E(ANGL)=627.644 | | E(DIHE)=1984.735 E(IMPR)=135.653 E(VDW )=1046.921 E(ELEC)=-17813.986 | | E(HARM)=0.000 E(CDIH)=4.133 E(NCS )=0.000 E(NOE )=46.358 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=25.068 E(kin)=13.303 temperature=1.097 | | Etotal =25.118 grad(E)=0.173 E(BOND)=17.844 E(ANGL)=13.848 | | E(DIHE)=5.823 E(IMPR)=3.844 E(VDW )=22.388 E(ELEC)=23.317 | | E(HARM)=0.000 E(CDIH)=1.049 E(NCS )=0.000 E(NOE )=1.942 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-11136.721 E(kin)=1842.920 temperature=152.020 | | Etotal =-12979.641 grad(E)=19.465 E(BOND)=927.767 E(ANGL)=636.948 | | E(DIHE)=1989.069 E(IMPR)=138.766 E(VDW )=1020.603 E(ELEC)=-17745.040 | | E(HARM)=0.000 E(CDIH)=4.406 E(NCS )=0.000 E(NOE )=47.842 | | 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 100 steps ----------------------- | E(kin)+E(total)=111.652 E(kin)=23.206 temperature=1.914 | | Etotal =94.185 grad(E)=0.318 E(BOND)=19.552 E(ANGL)=19.065 | | E(DIHE)=6.868 E(IMPR)=6.027 E(VDW )=36.629 E(ELEC)=94.456 | | E(HARM)=0.000 E(CDIH)=1.082 E(NCS )=0.000 E(NOE )=2.801 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 536457 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 536902 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 537268 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-11275.931 E(kin)=1817.800 temperature=149.948 | | Etotal =-13093.732 grad(E)=19.210 E(BOND)=929.179 E(ANGL)=631.806 | | E(DIHE)=1981.802 E(IMPR)=129.165 E(VDW )=1061.422 E(ELEC)=-17882.593 | | E(HARM)=0.000 E(CDIH)=6.808 E(NCS )=0.000 E(NOE )=48.680 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11271.203 E(kin)=1820.640 temperature=150.182 | | Etotal =-13091.843 grad(E)=19.135 E(BOND)=912.989 E(ANGL)=624.741 | | E(DIHE)=1975.075 E(IMPR)=140.123 E(VDW )=1043.836 E(ELEC)=-17841.554 | | E(HARM)=0.000 E(CDIH)=4.041 E(NCS )=0.000 E(NOE )=48.907 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=5.553 E(kin)=11.940 temperature=0.985 | | Etotal =11.588 grad(E)=0.132 E(BOND)=16.171 E(ANGL)=12.393 | | E(DIHE)=3.537 E(IMPR)=5.780 E(VDW )=27.633 E(ELEC)=31.480 | | E(HARM)=0.000 E(CDIH)=1.007 E(NCS )=0.000 E(NOE )=3.009 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-11181.548 E(kin)=1835.493 temperature=151.408 | | Etotal =-13017.041 grad(E)=19.355 E(BOND)=922.841 E(ANGL)=632.879 | | E(DIHE)=1984.404 E(IMPR)=139.219 E(VDW )=1028.347 E(ELEC)=-17777.211 | | E(HARM)=0.000 E(CDIH)=4.284 E(NCS )=0.000 E(NOE )=48.197 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=111.086 E(kin)=22.734 temperature=1.875 | | Etotal =93.575 grad(E)=0.312 E(BOND)=19.762 E(ANGL)=18.073 | | E(DIHE)=8.895 E(IMPR)=5.980 E(VDW )=35.622 E(ELEC)=91.369 | | E(HARM)=0.000 E(CDIH)=1.071 E(NCS )=0.000 E(NOE )=2.916 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 537752 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 538232 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-11267.559 E(kin)=1790.915 temperature=147.730 | | Etotal =-13058.474 grad(E)=19.213 E(BOND)=953.348 E(ANGL)=634.197 | | E(DIHE)=1980.372 E(IMPR)=122.050 E(VDW )=1018.941 E(ELEC)=-17831.567 | | E(HARM)=0.000 E(CDIH)=4.562 E(NCS )=0.000 E(NOE )=59.623 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11279.584 E(kin)=1816.688 temperature=149.856 | | Etotal =-13096.273 grad(E)=19.148 E(BOND)=916.028 E(ANGL)=622.402 | | E(DIHE)=1976.900 E(IMPR)=134.344 E(VDW )=1037.722 E(ELEC)=-17839.109 | | E(HARM)=0.000 E(CDIH)=4.823 E(NCS )=0.000 E(NOE )=50.617 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=5.063 E(kin)=12.401 temperature=1.023 | | Etotal =13.887 grad(E)=0.159 E(BOND)=17.528 E(ANGL)=8.492 | | E(DIHE)=7.270 E(IMPR)=6.485 E(VDW )=22.871 E(ELEC)=27.446 | | E(HARM)=0.000 E(CDIH)=1.243 E(NCS )=0.000 E(NOE )=4.961 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-11206.057 E(kin)=1830.792 temperature=151.020 | | Etotal =-13036.849 grad(E)=19.303 E(BOND)=921.138 E(ANGL)=630.260 | | E(DIHE)=1982.528 E(IMPR)=138.000 E(VDW )=1030.691 E(ELEC)=-17792.686 | | E(HARM)=0.000 E(CDIH)=4.419 E(NCS )=0.000 E(NOE )=48.802 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=105.183 E(kin)=22.190 temperature=1.830 | | Etotal =88.275 grad(E)=0.296 E(BOND)=19.453 E(ANGL)=16.840 | | E(DIHE)=9.117 E(IMPR)=6.464 E(VDW )=33.150 E(ELEC)=84.663 | | E(HARM)=0.000 E(CDIH)=1.141 E(NCS )=0.000 E(NOE )=3.692 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 23.01783 -2.90462 4.38781 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 4067 SELRPN: 695 atoms have been selected out of 4067 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 4067 SELRPN: 695 atoms have been selected out of 4067 SELRPN: 695 atoms have been selected out of 4067 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4067 atoms have been selected out of 4067 SELRPN: 4067 atoms have been selected out of 4067 SELRPN: 4067 atoms have been selected out of 4067 SELRPN: 4067 atoms have been selected out of 4067 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 4067 SELRPN: 7 atoms have been selected out of 4067 SELRPN: 7 atoms have been selected out of 4067 SELRPN: 7 atoms have been selected out of 4067 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 4067 SELRPN: 8 atoms have been selected out of 4067 SELRPN: 8 atoms have been selected out of 4067 SELRPN: 8 atoms have been selected out of 4067 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 4067 SELRPN: 10 atoms have been selected out of 4067 SELRPN: 10 atoms have been selected out of 4067 SELRPN: 10 atoms have been selected out of 4067 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 4067 SELRPN: 3 atoms have been selected out of 4067 SELRPN: 3 atoms have been selected out of 4067 SELRPN: 3 atoms have been selected out of 4067 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 81 atoms have been selected out of 4067 SELRPN: 90 atoms have been selected out of 4067 SELRPN: 90 atoms have been selected out of 4067 SELRPN: 81 atoms have been selected out of 4067 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 89 atoms have been selected out of 4067 SELRPN: 90 atoms have been selected out of 4067 SELRPN: 90 atoms have been selected out of 4067 SELRPN: 90 atoms have been selected out of 4067 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 87 atoms have been selected out of 4067 SELRPN: 90 atoms have been selected out of 4067 SELRPN: 90 atoms have been selected out of 4067 SELRPN: 90 atoms have been selected out of 4067 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 90 atoms have been selected out of 4067 SELRPN: 90 atoms have been selected out of 4067 SELRPN: 90 atoms have been selected out of 4067 SELRPN: 90 atoms have been selected out of 4067 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 21 atoms have been selected out of 4067 SELRPN: 90 atoms have been selected out of 4067 SELRPN: 90 atoms have been selected out of 4067 SELRPN: 90 atoms have been selected out of 4067 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4067 atoms have been selected out of 4067 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4067 atoms have been selected out of 4067 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4067 atoms have been selected out of 4067 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= 12201 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 23.01783 -2.90462 4.38781 velocity [A/ps] : -0.02253 -0.00832 0.01197 ang. mom. [amu A/ps] : -29103.41806 34420.05205 10490.06724 kin. ener. [Kcal/mol] : 0.17503 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 23.01783 -2.90462 4.38781 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)=-11508.394 E(kin)=1520.429 temperature=125.418 | | Etotal =-13028.823 grad(E)=19.420 E(BOND)=953.348 E(ANGL)=659.127 | | E(DIHE)=1980.372 E(IMPR)=126.771 E(VDW )=1018.941 E(ELEC)=-17831.567 | | E(HARM)=0.000 E(CDIH)=4.562 E(NCS )=0.000 E(NOE )=59.623 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 538467 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 538486 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-11896.940 E(kin)=1544.257 temperature=127.384 | | Etotal =-13441.198 grad(E)=17.579 E(BOND)=865.452 E(ANGL)=548.760 | | E(DIHE)=1977.186 E(IMPR)=114.984 E(VDW )=1144.186 E(ELEC)=-18140.581 | | E(HARM)=0.000 E(CDIH)=3.645 E(NCS )=0.000 E(NOE )=45.170 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11758.425 E(kin)=1562.971 temperature=128.928 | | Etotal =-13321.396 grad(E)=18.117 E(BOND)=866.455 E(ANGL)=582.291 | | E(DIHE)=1977.679 E(IMPR)=121.450 E(VDW )=1085.256 E(ELEC)=-18010.352 | | E(HARM)=0.000 E(CDIH)=4.551 E(NCS )=0.000 E(NOE )=51.273 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=122.268 E(kin)=28.707 temperature=2.368 | | Etotal =100.305 grad(E)=0.404 E(BOND)=25.951 E(ANGL)=20.984 | | E(DIHE)=3.619 E(IMPR)=5.578 E(VDW )=52.191 E(ELEC)=121.030 | | E(HARM)=0.000 E(CDIH)=1.554 E(NCS )=0.000 E(NOE )=4.582 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 538624 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 538560 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-11958.272 E(kin)=1530.766 temperature=126.271 | | Etotal =-13489.038 grad(E)=17.503 E(BOND)=841.728 E(ANGL)=528.492 | | E(DIHE)=1986.633 E(IMPR)=120.038 E(VDW )=1069.716 E(ELEC)=-18088.393 | | E(HARM)=0.000 E(CDIH)=5.719 E(NCS )=0.000 E(NOE )=47.029 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11930.536 E(kin)=1522.580 temperature=125.596 | | Etotal =-13453.116 grad(E)=17.641 E(BOND)=845.034 E(ANGL)=556.570 | | E(DIHE)=1979.592 E(IMPR)=121.605 E(VDW )=1120.108 E(ELEC)=-18130.800 | | E(HARM)=0.000 E(CDIH)=4.791 E(NCS )=0.000 E(NOE )=49.985 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=13.339 E(kin)=14.742 temperature=1.216 | | Etotal =18.964 grad(E)=0.183 E(BOND)=24.863 E(ANGL)=13.525 | | E(DIHE)=2.915 E(IMPR)=4.688 E(VDW )=34.025 E(ELEC)=35.088 | | E(HARM)=0.000 E(CDIH)=1.503 E(NCS )=0.000 E(NOE )=4.122 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-11844.481 E(kin)=1542.775 temperature=127.262 | | Etotal =-13387.256 grad(E)=17.879 E(BOND)=855.745 E(ANGL)=569.431 | | E(DIHE)=1978.635 E(IMPR)=121.527 E(VDW )=1102.682 E(ELEC)=-18070.576 | | E(HARM)=0.000 E(CDIH)=4.671 E(NCS )=0.000 E(NOE )=50.629 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=122.349 E(kin)=30.472 temperature=2.514 | | Etotal =97.713 grad(E)=0.394 E(BOND)=27.578 E(ANGL)=21.841 | | E(DIHE)=3.422 E(IMPR)=5.153 E(VDW )=47.376 E(ELEC)=107.548 | | E(HARM)=0.000 E(CDIH)=1.534 E(NCS )=0.000 E(NOE )=4.405 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 538578 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 539066 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-11954.570 E(kin)=1514.305 temperature=124.913 | | Etotal =-13468.875 grad(E)=17.589 E(BOND)=823.118 E(ANGL)=561.562 | | E(DIHE)=1979.001 E(IMPR)=126.746 E(VDW )=1102.322 E(ELEC)=-18108.604 | | E(HARM)=0.000 E(CDIH)=3.620 E(NCS )=0.000 E(NOE )=43.361 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11974.329 E(kin)=1514.512 temperature=124.930 | | Etotal =-13488.842 grad(E)=17.508 E(BOND)=837.184 E(ANGL)=548.941 | | E(DIHE)=1979.297 E(IMPR)=123.377 E(VDW )=1096.743 E(ELEC)=-18123.819 | | E(HARM)=0.000 E(CDIH)=4.486 E(NCS )=0.000 E(NOE )=44.948 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=9.491 E(kin)=11.562 temperature=0.954 | | Etotal =15.277 grad(E)=0.171 E(BOND)=19.336 E(ANGL)=11.780 | | E(DIHE)=2.704 E(IMPR)=4.038 E(VDW )=10.025 E(ELEC)=27.578 | | E(HARM)=0.000 E(CDIH)=0.966 E(NCS )=0.000 E(NOE )=3.587 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-11887.764 E(kin)=1533.354 temperature=126.485 | | Etotal =-13421.118 grad(E)=17.755 E(BOND)=849.558 E(ANGL)=562.601 | | E(DIHE)=1978.856 E(IMPR)=122.144 E(VDW )=1100.702 E(ELEC)=-18088.323 | | E(HARM)=0.000 E(CDIH)=4.609 E(NCS )=0.000 E(NOE )=48.735 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=117.287 E(kin)=29.002 temperature=2.392 | | Etotal =93.468 grad(E)=0.379 E(BOND)=26.612 E(ANGL)=21.391 | | E(DIHE)=3.216 E(IMPR)=4.889 E(VDW )=39.213 E(ELEC)=92.707 | | E(HARM)=0.000 E(CDIH)=1.374 E(NCS )=0.000 E(NOE )=4.939 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 539231 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 539796 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-11928.583 E(kin)=1529.074 temperature=126.131 | | Etotal =-13457.657 grad(E)=17.557 E(BOND)=839.384 E(ANGL)=560.749 | | E(DIHE)=1967.027 E(IMPR)=128.662 E(VDW )=1067.805 E(ELEC)=-18074.990 | | E(HARM)=0.000 E(CDIH)=4.734 E(NCS )=0.000 E(NOE )=48.972 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11946.517 E(kin)=1512.695 temperature=124.780 | | Etotal =-13459.212 grad(E)=17.578 E(BOND)=842.812 E(ANGL)=557.808 | | E(DIHE)=1974.832 E(IMPR)=125.161 E(VDW )=1098.272 E(ELEC)=-18110.417 | | E(HARM)=0.000 E(CDIH)=4.158 E(NCS )=0.000 E(NOE )=48.162 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=7.867 E(kin)=10.131 temperature=0.836 | | Etotal =12.956 grad(E)=0.132 E(BOND)=19.723 E(ANGL)=9.907 | | E(DIHE)=6.652 E(IMPR)=4.360 E(VDW )=29.272 E(ELEC)=44.582 | | E(HARM)=0.000 E(CDIH)=0.879 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 200 steps ----------------------------- | E(kin)+E(total)=-11902.452 E(kin)=1528.189 temperature=126.058 | | Etotal =-13430.641 grad(E)=17.711 E(BOND)=847.871 E(ANGL)=561.403 | | E(DIHE)=1977.850 E(IMPR)=122.898 E(VDW )=1100.095 E(ELEC)=-18093.847 | | E(HARM)=0.000 E(CDIH)=4.497 E(NCS )=0.000 E(NOE )=48.592 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=104.785 E(kin)=27.139 temperature=2.239 | | Etotal =82.863 grad(E)=0.343 E(BOND)=25.237 E(ANGL)=19.288 | | E(DIHE)=4.675 E(IMPR)=4.938 E(VDW )=36.994 E(ELEC)=83.871 | | E(HARM)=0.000 E(CDIH)=1.283 E(NCS )=0.000 E(NOE )=4.848 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 23.01783 -2.90462 4.38781 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 4067 SELRPN: 695 atoms have been selected out of 4067 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 4067 SELRPN: 695 atoms have been selected out of 4067 SELRPN: 695 atoms have been selected out of 4067 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4067 atoms have been selected out of 4067 SELRPN: 4067 atoms have been selected out of 4067 SELRPN: 4067 atoms have been selected out of 4067 SELRPN: 4067 atoms have been selected out of 4067 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 4067 SELRPN: 7 atoms have been selected out of 4067 SELRPN: 7 atoms have been selected out of 4067 SELRPN: 7 atoms have been selected out of 4067 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 4067 SELRPN: 8 atoms have been selected out of 4067 SELRPN: 8 atoms have been selected out of 4067 SELRPN: 8 atoms have been selected out of 4067 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 4067 SELRPN: 10 atoms have been selected out of 4067 SELRPN: 10 atoms have been selected out of 4067 SELRPN: 10 atoms have been selected out of 4067 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 4067 SELRPN: 3 atoms have been selected out of 4067 SELRPN: 3 atoms have been selected out of 4067 SELRPN: 3 atoms have been selected out of 4067 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 81 atoms have been selected out of 4067 SELRPN: 90 atoms have been selected out of 4067 SELRPN: 90 atoms have been selected out of 4067 SELRPN: 81 atoms have been selected out of 4067 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 89 atoms have been selected out of 4067 SELRPN: 90 atoms have been selected out of 4067 SELRPN: 90 atoms have been selected out of 4067 SELRPN: 90 atoms have been selected out of 4067 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 87 atoms have been selected out of 4067 SELRPN: 90 atoms have been selected out of 4067 SELRPN: 90 atoms have been selected out of 4067 SELRPN: 90 atoms have been selected out of 4067 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 90 atoms have been selected out of 4067 SELRPN: 90 atoms have been selected out of 4067 SELRPN: 90 atoms have been selected out of 4067 SELRPN: 90 atoms have been selected out of 4067 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 21 atoms have been selected out of 4067 SELRPN: 90 atoms have been selected out of 4067 SELRPN: 90 atoms have been selected out of 4067 SELRPN: 90 atoms have been selected out of 4067 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4067 atoms have been selected out of 4067 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4067 atoms have been selected out of 4067 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4067 atoms have been selected out of 4067 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= 12201 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 23.01783 -2.90462 4.38781 velocity [A/ps] : 0.00340 -0.00803 0.02434 ang. mom. [amu A/ps] : 52644.04964 76432.04812 45840.86850 kin. ener. [Kcal/mol] : 0.16247 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 23.01783 -2.90462 4.38781 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)=-12229.997 E(kin)=1207.176 temperature=99.578 | | Etotal =-13437.173 grad(E)=17.688 E(BOND)=839.384 E(ANGL)=581.233 | | E(DIHE)=1967.027 E(IMPR)=128.662 E(VDW )=1067.805 E(ELEC)=-18074.990 | | E(HARM)=0.000 E(CDIH)=4.734 E(NCS )=0.000 E(NOE )=48.972 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 539618 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-12555.820 E(kin)=1243.302 temperature=102.559 | | Etotal =-13799.122 grad(E)=15.915 E(BOND)=772.511 E(ANGL)=500.189 | | E(DIHE)=1980.677 E(IMPR)=103.742 E(VDW )=1156.107 E(ELEC)=-18364.106 | | E(HARM)=0.000 E(CDIH)=3.521 E(NCS )=0.000 E(NOE )=48.238 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12425.643 E(kin)=1252.529 temperature=103.320 | | Etotal =-13678.171 grad(E)=16.384 E(BOND)=786.006 E(ANGL)=514.871 | | E(DIHE)=1980.329 E(IMPR)=117.411 E(VDW )=1124.526 E(ELEC)=-18254.601 | | E(HARM)=0.000 E(CDIH)=4.203 E(NCS )=0.000 E(NOE )=49.083 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=101.011 E(kin)=20.374 temperature=1.681 | | Etotal =88.471 grad(E)=0.379 E(BOND)=16.548 E(ANGL)=17.705 | | E(DIHE)=4.946 E(IMPR)=6.320 E(VDW )=37.707 E(ELEC)=98.779 | | E(HARM)=0.000 E(CDIH)=1.095 E(NCS )=0.000 E(NOE )=2.883 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 539609 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 539608 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-12608.275 E(kin)=1221.182 temperature=100.734 | | Etotal =-13829.457 grad(E)=15.544 E(BOND)=769.616 E(ANGL)=463.302 | | E(DIHE)=1983.145 E(IMPR)=98.239 E(VDW )=1127.205 E(ELEC)=-18323.127 | | E(HARM)=0.000 E(CDIH)=5.023 E(NCS )=0.000 E(NOE )=47.140 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12593.660 E(kin)=1217.968 temperature=100.469 | | Etotal =-13811.628 grad(E)=15.859 E(BOND)=772.139 E(ANGL)=483.210 | | E(DIHE)=1981.232 E(IMPR)=106.965 E(VDW )=1156.889 E(ELEC)=-18361.435 | | E(HARM)=0.000 E(CDIH)=4.482 E(NCS )=0.000 E(NOE )=44.889 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=13.197 E(kin)=12.906 temperature=1.065 | | Etotal =14.742 grad(E)=0.188 E(BOND)=14.744 E(ANGL)=9.903 | | E(DIHE)=3.583 E(IMPR)=4.727 E(VDW )=13.041 E(ELEC)=16.952 | | E(HARM)=0.000 E(CDIH)=1.029 E(NCS )=0.000 E(NOE )=2.213 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-12509.651 E(kin)=1235.248 temperature=101.894 | | Etotal =-13744.900 grad(E)=16.122 E(BOND)=779.073 E(ANGL)=499.041 | | E(DIHE)=1980.781 E(IMPR)=112.188 E(VDW )=1140.708 E(ELEC)=-18308.018 | | E(HARM)=0.000 E(CDIH)=4.342 E(NCS )=0.000 E(NOE )=46.986 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=110.662 E(kin)=24.278 temperature=2.003 | | Etotal =92.059 grad(E)=0.398 E(BOND)=17.137 E(ANGL)=21.363 | | E(DIHE)=4.342 E(IMPR)=7.643 E(VDW )=32.523 E(ELEC)=88.745 | | E(HARM)=0.000 E(CDIH)=1.072 E(NCS )=0.000 E(NOE )=3.317 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 539895 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 540314 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-12619.088 E(kin)=1223.044 temperature=100.887 | | Etotal =-13842.132 grad(E)=15.457 E(BOND)=769.796 E(ANGL)=465.173 | | E(DIHE)=1978.154 E(IMPR)=110.250 E(VDW )=1167.190 E(ELEC)=-18381.547 | | E(HARM)=0.000 E(CDIH)=3.887 E(NCS )=0.000 E(NOE )=44.965 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-12618.693 E(kin)=1213.511 temperature=100.101 | | Etotal =-13832.204 grad(E)=15.789 E(BOND)=765.085 E(ANGL)=485.574 | | E(DIHE)=1971.918 E(IMPR)=107.010 E(VDW )=1127.970 E(ELEC)=-18342.187 | | E(HARM)=0.000 E(CDIH)=4.684 E(NCS )=0.000 E(NOE )=47.741 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=5.197 E(kin)=10.539 temperature=0.869 | | Etotal =11.151 grad(E)=0.217 E(BOND)=13.254 E(ANGL)=8.776 | | E(DIHE)=4.203 E(IMPR)=5.145 E(VDW )=18.358 E(ELEC)=20.183 | | E(HARM)=0.000 E(CDIH)=1.007 E(NCS )=0.000 E(NOE )=3.517 | | E(COUP)=0.000 E(CARB)=0.000 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)=-12545.999 E(kin)=1228.003 temperature=101.296 | | Etotal =-13774.001 grad(E)=16.011 E(BOND)=774.410 E(ANGL)=494.552 | | E(DIHE)=1977.827 E(IMPR)=110.462 E(VDW )=1136.462 E(ELEC)=-18319.408 | | E(HARM)=0.000 E(CDIH)=4.456 E(NCS )=0.000 E(NOE )=47.237 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=103.997 E(kin)=23.130 temperature=1.908 | | Etotal =85.937 grad(E)=0.382 E(BOND)=17.257 E(ANGL)=19.241 | | E(DIHE)=5.993 E(IMPR)=7.330 E(VDW )=29.216 E(ELEC)=75.138 | | E(HARM)=0.000 E(CDIH)=1.063 E(NCS )=0.000 E(NOE )=3.403 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 540834 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 541305 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-12620.448 E(kin)=1213.849 temperature=100.129 | | Etotal =-13834.297 grad(E)=15.884 E(BOND)=789.008 E(ANGL)=491.101 | | E(DIHE)=1972.848 E(IMPR)=108.353 E(VDW )=1147.795 E(ELEC)=-18395.066 | | E(HARM)=0.000 E(CDIH)=2.924 E(NCS )=0.000 E(NOE )=48.739 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12614.681 E(kin)=1212.820 temperature=100.044 | | Etotal =-13827.501 grad(E)=15.791 E(BOND)=772.188 E(ANGL)=486.133 | | E(DIHE)=1974.732 E(IMPR)=105.464 E(VDW )=1169.601 E(ELEC)=-18389.630 | | E(HARM)=0.000 E(CDIH)=4.470 E(NCS )=0.000 E(NOE )=49.541 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=2.648 E(kin)=8.402 temperature=0.693 | | Etotal =8.925 grad(E)=0.165 E(BOND)=16.030 E(ANGL)=8.070 | | E(DIHE)=4.154 E(IMPR)=3.627 E(VDW )=13.662 E(ELEC)=17.399 | | E(HARM)=0.000 E(CDIH)=0.920 E(NCS )=0.000 E(NOE )=2.938 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-12563.169 E(kin)=1224.207 temperature=100.983 | | Etotal =-13787.376 grad(E)=15.956 E(BOND)=773.855 E(ANGL)=492.447 | | E(DIHE)=1977.053 E(IMPR)=109.213 E(VDW )=1144.747 E(ELEC)=-18336.963 | | E(HARM)=0.000 E(CDIH)=4.460 E(NCS )=0.000 E(NOE )=47.813 | | 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 200 steps ----------------------- | E(kin)+E(total)=94.856 E(kin)=21.497 temperature=1.773 | | Etotal =78.073 grad(E)=0.354 E(BOND)=16.986 E(ANGL)=17.528 | | E(DIHE)=5.748 E(IMPR)=6.948 E(VDW )=29.879 E(ELEC)=72.350 | | E(HARM)=0.000 E(CDIH)=1.029 E(NCS )=0.000 E(NOE )=3.441 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 23.01783 -2.90462 4.38781 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 4067 SELRPN: 695 atoms have been selected out of 4067 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 4067 SELRPN: 695 atoms have been selected out of 4067 SELRPN: 695 atoms have been selected out of 4067 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4067 atoms have been selected out of 4067 SELRPN: 4067 atoms have been selected out of 4067 SELRPN: 4067 atoms have been selected out of 4067 SELRPN: 4067 atoms have been selected out of 4067 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 4067 SELRPN: 7 atoms have been selected out of 4067 SELRPN: 7 atoms have been selected out of 4067 SELRPN: 7 atoms have been selected out of 4067 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 4067 SELRPN: 8 atoms have been selected out of 4067 SELRPN: 8 atoms have been selected out of 4067 SELRPN: 8 atoms have been selected out of 4067 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 4067 SELRPN: 10 atoms have been selected out of 4067 SELRPN: 10 atoms have been selected out of 4067 SELRPN: 10 atoms have been selected out of 4067 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 4067 SELRPN: 3 atoms have been selected out of 4067 SELRPN: 3 atoms have been selected out of 4067 SELRPN: 3 atoms have been selected out of 4067 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 81 atoms have been selected out of 4067 SELRPN: 90 atoms have been selected out of 4067 SELRPN: 90 atoms have been selected out of 4067 SELRPN: 81 atoms have been selected out of 4067 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 89 atoms have been selected out of 4067 SELRPN: 90 atoms have been selected out of 4067 SELRPN: 90 atoms have been selected out of 4067 SELRPN: 90 atoms have been selected out of 4067 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 87 atoms have been selected out of 4067 SELRPN: 90 atoms have been selected out of 4067 SELRPN: 90 atoms have been selected out of 4067 SELRPN: 90 atoms have been selected out of 4067 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 90 atoms have been selected out of 4067 SELRPN: 90 atoms have been selected out of 4067 SELRPN: 90 atoms have been selected out of 4067 SELRPN: 90 atoms have been selected out of 4067 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 21 atoms have been selected out of 4067 SELRPN: 90 atoms have been selected out of 4067 SELRPN: 90 atoms have been selected out of 4067 SELRPN: 90 atoms have been selected out of 4067 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4067 atoms have been selected out of 4067 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4067 atoms have been selected out of 4067 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4067 atoms have been selected out of 4067 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= 12201 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 23.01783 -2.90462 4.38781 velocity [A/ps] : 0.00564 0.00645 0.00102 ang. mom. [amu A/ps] : 7725.37968 17656.02504 -38247.58256 kin. ener. [Kcal/mol] : 0.01810 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 23.01783 -2.90462 4.38781 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)=-12940.431 E(kin)=893.866 temperature=73.734 | | Etotal =-13834.297 grad(E)=15.884 E(BOND)=789.008 E(ANGL)=491.101 | | E(DIHE)=1972.848 E(IMPR)=108.353 E(VDW )=1147.795 E(ELEC)=-18395.066 | | E(HARM)=0.000 E(CDIH)=2.924 E(NCS )=0.000 E(NOE )=48.739 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 541298 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-13240.219 E(kin)=927.604 temperature=76.517 | | Etotal =-14167.823 grad(E)=13.869 E(BOND)=714.011 E(ANGL)=419.378 | | E(DIHE)=1970.706 E(IMPR)=98.050 E(VDW )=1179.730 E(ELEC)=-18600.327 | | E(HARM)=0.000 E(CDIH)=3.893 E(NCS )=0.000 E(NOE )=46.736 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13128.064 E(kin)=946.168 temperature=78.048 | | Etotal =-14074.232 grad(E)=14.347 E(BOND)=710.010 E(ANGL)=430.437 | | E(DIHE)=1973.588 E(IMPR)=98.058 E(VDW )=1148.457 E(ELEC)=-18484.586 | | E(HARM)=0.000 E(CDIH)=3.441 E(NCS )=0.000 E(NOE )=46.364 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=95.696 E(kin)=22.699 temperature=1.872 | | Etotal =81.301 grad(E)=0.427 E(BOND)=20.932 E(ANGL)=13.392 | | E(DIHE)=3.386 E(IMPR)=3.719 E(VDW )=16.902 E(ELEC)=71.260 | | E(HARM)=0.000 E(CDIH)=0.603 E(NCS )=0.000 E(NOE )=2.871 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 541251 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 541875 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-13296.011 E(kin)=905.305 temperature=74.677 | | Etotal =-14201.315 grad(E)=13.573 E(BOND)=718.294 E(ANGL)=408.278 | | E(DIHE)=1971.265 E(IMPR)=91.537 E(VDW )=1232.144 E(ELEC)=-18670.212 | | E(HARM)=0.000 E(CDIH)=3.435 E(NCS )=0.000 E(NOE )=43.942 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13275.587 E(kin)=915.256 temperature=75.498 | | Etotal =-14190.843 grad(E)=13.832 E(BOND)=697.857 E(ANGL)=419.211 | | E(DIHE)=1968.044 E(IMPR)=95.796 E(VDW )=1205.533 E(ELEC)=-18627.712 | | E(HARM)=0.000 E(CDIH)=4.129 E(NCS )=0.000 E(NOE )=46.299 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=14.869 E(kin)=10.713 temperature=0.884 | | Etotal =15.248 grad(E)=0.193 E(BOND)=16.001 E(ANGL)=9.552 | | E(DIHE)=3.549 E(IMPR)=2.792 E(VDW )=14.954 E(ELEC)=22.568 | | E(HARM)=0.000 E(CDIH)=0.924 E(NCS )=0.000 E(NOE )=1.263 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-13201.825 E(kin)=930.712 temperature=76.773 | | Etotal =-14132.537 grad(E)=14.089 E(BOND)=703.934 E(ANGL)=424.824 | | E(DIHE)=1970.816 E(IMPR)=96.927 E(VDW )=1176.995 E(ELEC)=-18556.149 | | E(HARM)=0.000 E(CDIH)=3.785 E(NCS )=0.000 E(NOE )=46.331 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=100.649 E(kin)=23.535 temperature=1.941 | | Etotal =82.588 grad(E)=0.419 E(BOND)=19.596 E(ANGL)=12.916 | | E(DIHE)=4.440 E(IMPR)=3.477 E(VDW )=32.697 E(ELEC)=88.966 | | E(HARM)=0.000 E(CDIH)=0.853 E(NCS )=0.000 E(NOE )=2.218 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 542352 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 542957 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-13305.102 E(kin)=915.457 temperature=75.515 | | Etotal =-14220.559 grad(E)=13.650 E(BOND)=717.494 E(ANGL)=412.103 | | E(DIHE)=1963.711 E(IMPR)=96.465 E(VDW )=1230.349 E(ELEC)=-18687.967 | | E(HARM)=0.000 E(CDIH)=2.705 E(NCS )=0.000 E(NOE )=44.582 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13295.237 E(kin)=910.807 temperature=75.131 | | Etotal =-14206.045 grad(E)=13.752 E(BOND)=699.175 E(ANGL)=413.311 | | E(DIHE)=1966.039 E(IMPR)=95.585 E(VDW )=1242.740 E(ELEC)=-18671.007 | | E(HARM)=0.000 E(CDIH)=3.470 E(NCS )=0.000 E(NOE )=44.642 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=3.685 E(kin)=7.603 temperature=0.627 | | Etotal =8.854 grad(E)=0.128 E(BOND)=14.249 E(ANGL)=7.583 | | E(DIHE)=3.623 E(IMPR)=1.999 E(VDW )=6.749 E(ELEC)=13.493 | | E(HARM)=0.000 E(CDIH)=0.686 E(NCS )=0.000 E(NOE )=2.114 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-13232.963 E(kin)=924.077 temperature=76.226 | | Etotal =-14157.040 grad(E)=13.977 E(BOND)=702.347 E(ANGL)=420.986 | | E(DIHE)=1969.224 E(IMPR)=96.480 E(VDW )=1198.910 E(ELEC)=-18594.435 | | E(HARM)=0.000 E(CDIH)=3.680 E(NCS )=0.000 E(NOE )=45.768 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=93.258 E(kin)=21.830 temperature=1.801 | | Etotal =75.987 grad(E)=0.385 E(BOND)=18.130 E(ANGL)=12.642 | | E(DIHE)=4.753 E(IMPR)=3.129 E(VDW )=41.091 E(ELEC)=90.934 | | E(HARM)=0.000 E(CDIH)=0.815 E(NCS )=0.000 E(NOE )=2.325 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 543908 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-13275.425 E(kin)=896.563 temperature=73.956 | | Etotal =-14171.988 grad(E)=14.052 E(BOND)=714.196 E(ANGL)=432.409 | | E(DIHE)=1962.910 E(IMPR)=104.564 E(VDW )=1193.652 E(ELEC)=-18624.377 | | E(HARM)=0.000 E(CDIH)=3.903 E(NCS )=0.000 E(NOE )=40.753 | | 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)=-13299.764 E(kin)=905.264 temperature=74.674 | | Etotal =-14205.028 grad(E)=13.713 E(BOND)=697.073 E(ANGL)=421.158 | | E(DIHE)=1967.885 E(IMPR)=97.597 E(VDW )=1204.685 E(ELEC)=-18643.629 | | E(HARM)=0.000 E(CDIH)=3.657 E(NCS )=0.000 E(NOE )=46.545 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=11.988 E(kin)=10.198 temperature=0.841 | | Etotal =17.275 grad(E)=0.150 E(BOND)=15.140 E(ANGL)=9.134 | | E(DIHE)=2.137 E(IMPR)=3.370 E(VDW )=12.121 E(ELEC)=29.258 | | E(HARM)=0.000 E(CDIH)=0.761 E(NCS )=0.000 E(NOE )=2.502 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-13249.663 E(kin)=919.374 temperature=75.838 | | Etotal =-14169.037 grad(E)=13.911 E(BOND)=701.029 E(ANGL)=421.029 | | E(DIHE)=1968.889 E(IMPR)=96.759 E(VDW )=1200.354 E(ELEC)=-18606.733 | | E(HARM)=0.000 E(CDIH)=3.674 E(NCS )=0.000 E(NOE )=45.962 | | 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)=85.996 E(kin)=21.208 temperature=1.749 | | Etotal =69.548 grad(E)=0.360 E(BOND)=17.580 E(ANGL)=11.863 | | E(DIHE)=4.292 E(IMPR)=3.228 E(VDW )=36.184 E(ELEC)=82.882 | | E(HARM)=0.000 E(CDIH)=0.802 E(NCS )=0.000 E(NOE )=2.394 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 23.01783 -2.90462 4.38781 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 4067 SELRPN: 695 atoms have been selected out of 4067 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 4067 SELRPN: 695 atoms have been selected out of 4067 SELRPN: 695 atoms have been selected out of 4067 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4067 atoms have been selected out of 4067 SELRPN: 4067 atoms have been selected out of 4067 SELRPN: 4067 atoms have been selected out of 4067 SELRPN: 4067 atoms have been selected out of 4067 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 4067 SELRPN: 7 atoms have been selected out of 4067 SELRPN: 7 atoms have been selected out of 4067 SELRPN: 7 atoms have been selected out of 4067 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 4067 SELRPN: 8 atoms have been selected out of 4067 SELRPN: 8 atoms have been selected out of 4067 SELRPN: 8 atoms have been selected out of 4067 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 4067 SELRPN: 10 atoms have been selected out of 4067 SELRPN: 10 atoms have been selected out of 4067 SELRPN: 10 atoms have been selected out of 4067 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 4067 SELRPN: 3 atoms have been selected out of 4067 SELRPN: 3 atoms have been selected out of 4067 SELRPN: 3 atoms have been selected out of 4067 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 81 atoms have been selected out of 4067 SELRPN: 90 atoms have been selected out of 4067 SELRPN: 90 atoms have been selected out of 4067 SELRPN: 81 atoms have been selected out of 4067 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 89 atoms have been selected out of 4067 SELRPN: 90 atoms have been selected out of 4067 SELRPN: 90 atoms have been selected out of 4067 SELRPN: 90 atoms have been selected out of 4067 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 87 atoms have been selected out of 4067 SELRPN: 90 atoms have been selected out of 4067 SELRPN: 90 atoms have been selected out of 4067 SELRPN: 90 atoms have been selected out of 4067 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 90 atoms have been selected out of 4067 SELRPN: 90 atoms have been selected out of 4067 SELRPN: 90 atoms have been selected out of 4067 SELRPN: 90 atoms have been selected out of 4067 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 21 atoms have been selected out of 4067 SELRPN: 90 atoms have been selected out of 4067 SELRPN: 90 atoms have been selected out of 4067 SELRPN: 90 atoms have been selected out of 4067 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4067 atoms have been selected out of 4067 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4067 atoms have been selected out of 4067 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4067 atoms have been selected out of 4067 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= 12201 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 23.01783 -2.90462 4.38781 velocity [A/ps] : 0.00874 -0.00334 0.01834 ang. mom. [amu A/ps] : -2364.78631 -8394.65781 24743.72806 kin. ener. [Kcal/mol] : 0.10305 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 23.01783 -2.90462 4.38781 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)=-13567.799 E(kin)=604.189 temperature=49.839 | | Etotal =-14171.988 grad(E)=14.052 E(BOND)=714.196 E(ANGL)=432.409 | | E(DIHE)=1962.910 E(IMPR)=104.564 E(VDW )=1193.652 E(ELEC)=-18624.377 | | E(HARM)=0.000 E(CDIH)=3.903 E(NCS )=0.000 E(NOE )=40.753 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 545116 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-13919.392 E(kin)=621.028 temperature=51.228 | | Etotal =-14540.420 grad(E)=11.337 E(BOND)=638.997 E(ANGL)=359.525 | | E(DIHE)=1964.803 E(IMPR)=79.267 E(VDW )=1230.850 E(ELEC)=-18859.760 | | E(HARM)=0.000 E(CDIH)=2.568 E(NCS )=0.000 E(NOE )=43.330 | | 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)=-13786.148 E(kin)=649.000 temperature=53.535 | | Etotal =-14435.148 grad(E)=11.942 E(BOND)=639.490 E(ANGL)=376.027 | | E(DIHE)=1966.576 E(IMPR)=84.341 E(VDW )=1194.091 E(ELEC)=-18745.112 | | E(HARM)=0.000 E(CDIH)=3.304 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)=107.775 E(kin)=22.361 temperature=1.845 | | Etotal =90.604 grad(E)=0.563 E(BOND)=20.585 E(ANGL)=17.963 | | E(DIHE)=2.231 E(IMPR)=5.480 E(VDW )=21.212 E(ELEC)=80.715 | | E(HARM)=0.000 E(CDIH)=0.791 E(NCS )=0.000 E(NOE )=1.918 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 545252 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-13954.928 E(kin)=609.824 temperature=50.304 | | Etotal =-14564.752 grad(E)=11.057 E(BOND)=646.088 E(ANGL)=334.255 | | E(DIHE)=1966.849 E(IMPR)=78.625 E(VDW )=1323.840 E(ELEC)=-18962.729 | | E(HARM)=0.000 E(CDIH)=3.209 E(NCS )=0.000 E(NOE )=45.111 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13938.719 E(kin)=610.059 temperature=50.323 | | Etotal =-14548.778 grad(E)=11.279 E(BOND)=625.867 E(ANGL)=351.901 | | E(DIHE)=1966.408 E(IMPR)=79.790 E(VDW )=1292.575 E(ELEC)=-18911.836 | | E(HARM)=0.000 E(CDIH)=2.813 E(NCS )=0.000 E(NOE )=43.702 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=9.020 E(kin)=8.334 temperature=0.687 | | Etotal =11.979 grad(E)=0.212 E(BOND)=14.453 E(ANGL)=8.501 | | E(DIHE)=1.906 E(IMPR)=2.118 E(VDW )=28.446 E(ELEC)=34.412 | | E(HARM)=0.000 E(CDIH)=0.530 E(NCS )=0.000 E(NOE )=1.837 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-13862.434 E(kin)=629.529 temperature=51.929 | | Etotal =-14491.963 grad(E)=11.611 E(BOND)=632.679 E(ANGL)=363.964 | | E(DIHE)=1966.492 E(IMPR)=82.065 E(VDW )=1243.333 E(ELEC)=-18828.474 | | E(HARM)=0.000 E(CDIH)=3.058 E(NCS )=0.000 E(NOE )=44.919 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=108.018 E(kin)=25.765 temperature=2.125 | | Etotal =86.048 grad(E)=0.539 E(BOND)=19.045 E(ANGL)=18.520 | | E(DIHE)=2.076 E(IMPR)=4.737 E(VDW )=55.266 E(ELEC)=103.917 | | E(HARM)=0.000 E(CDIH)=0.717 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 545537 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 545959 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-13961.766 E(kin)=614.879 temperature=50.721 | | Etotal =-14576.645 grad(E)=11.084 E(BOND)=638.785 E(ANGL)=346.568 | | E(DIHE)=1962.074 E(IMPR)=77.101 E(VDW )=1270.046 E(ELEC)=-18919.575 | | E(HARM)=0.000 E(CDIH)=3.999 E(NCS )=0.000 E(NOE )=44.357 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13959.179 E(kin)=607.214 temperature=50.088 | | Etotal =-14566.393 grad(E)=11.189 E(BOND)=624.880 E(ANGL)=348.417 | | E(DIHE)=1964.024 E(IMPR)=76.345 E(VDW )=1291.327 E(ELEC)=-18919.046 | | E(HARM)=0.000 E(CDIH)=3.333 E(NCS )=0.000 E(NOE )=44.326 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=1.837 E(kin)=6.151 temperature=0.507 | | Etotal =6.052 grad(E)=0.129 E(BOND)=15.099 E(ANGL)=6.715 | | E(DIHE)=2.329 E(IMPR)=2.140 E(VDW )=17.520 E(ELEC)=19.534 | | E(HARM)=0.000 E(CDIH)=0.509 E(NCS )=0.000 E(NOE )=0.935 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-13894.682 E(kin)=622.091 temperature=51.316 | | Etotal =-14516.773 grad(E)=11.470 E(BOND)=630.079 E(ANGL)=358.782 | | E(DIHE)=1965.669 E(IMPR)=80.159 E(VDW )=1259.331 E(ELEC)=-18858.664 | | E(HARM)=0.000 E(CDIH)=3.150 E(NCS )=0.000 E(NOE )=44.721 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=99.296 E(kin)=23.787 temperature=1.962 | | Etotal =78.610 grad(E)=0.489 E(BOND)=18.202 E(ANGL)=17.245 | | E(DIHE)=2.457 E(IMPR)=4.874 E(VDW )=51.482 E(ELEC)=95.652 | | E(HARM)=0.000 E(CDIH)=0.667 E(NCS )=0.000 E(NOE )=1.926 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 547048 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-13952.464 E(kin)=591.311 temperature=48.777 | | Etotal =-14543.775 grad(E)=11.488 E(BOND)=650.582 E(ANGL)=354.787 | | E(DIHE)=1961.908 E(IMPR)=78.641 E(VDW )=1264.512 E(ELEC)=-18901.147 | | E(HARM)=0.000 E(CDIH)=2.248 E(NCS )=0.000 E(NOE )=44.693 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13957.572 E(kin)=604.669 temperature=49.878 | | Etotal =-14562.241 grad(E)=11.199 E(BOND)=624.578 E(ANGL)=348.622 | | E(DIHE)=1961.393 E(IMPR)=75.549 E(VDW )=1253.300 E(ELEC)=-18871.368 | | E(HARM)=0.000 E(CDIH)=3.056 E(NCS )=0.000 E(NOE )=42.630 | | 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)=4.126 E(kin)=5.904 temperature=0.487 | | Etotal =7.122 grad(E)=0.135 E(BOND)=13.580 E(ANGL)=5.203 | | E(DIHE)=1.992 E(IMPR)=2.040 E(VDW )=9.982 E(ELEC)=19.988 | | E(HARM)=0.000 E(CDIH)=0.723 E(NCS )=0.000 E(NOE )=1.580 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-13910.405 E(kin)=617.735 temperature=50.956 | | Etotal =-14528.140 grad(E)=11.402 E(BOND)=628.704 E(ANGL)=356.242 | | E(DIHE)=1964.600 E(IMPR)=79.006 E(VDW )=1257.823 E(ELEC)=-18861.840 | | E(HARM)=0.000 E(CDIH)=3.126 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 200 steps ----------------------- | E(kin)+E(total)=90.225 E(kin)=22.136 temperature=1.826 | | Etotal =70.957 grad(E)=0.445 E(BOND)=17.328 E(ANGL)=15.785 | | E(DIHE)=2.991 E(IMPR)=4.779 E(VDW )=44.939 E(ELEC)=83.619 | | E(HARM)=0.000 E(CDIH)=0.683 E(NCS )=0.000 E(NOE )=2.056 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 23.01783 -2.90462 4.38781 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 4067 SELRPN: 695 atoms have been selected out of 4067 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 4067 SELRPN: 695 atoms have been selected out of 4067 SELRPN: 695 atoms have been selected out of 4067 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4067 atoms have been selected out of 4067 SELRPN: 4067 atoms have been selected out of 4067 SELRPN: 4067 atoms have been selected out of 4067 SELRPN: 4067 atoms have been selected out of 4067 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 4067 SELRPN: 7 atoms have been selected out of 4067 SELRPN: 7 atoms have been selected out of 4067 SELRPN: 7 atoms have been selected out of 4067 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 4067 SELRPN: 8 atoms have been selected out of 4067 SELRPN: 8 atoms have been selected out of 4067 SELRPN: 8 atoms have been selected out of 4067 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 4067 SELRPN: 10 atoms have been selected out of 4067 SELRPN: 10 atoms have been selected out of 4067 SELRPN: 10 atoms have been selected out of 4067 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 4067 SELRPN: 3 atoms have been selected out of 4067 SELRPN: 3 atoms have been selected out of 4067 SELRPN: 3 atoms have been selected out of 4067 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 81 atoms have been selected out of 4067 SELRPN: 90 atoms have been selected out of 4067 SELRPN: 90 atoms have been selected out of 4067 SELRPN: 81 atoms have been selected out of 4067 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 89 atoms have been selected out of 4067 SELRPN: 90 atoms have been selected out of 4067 SELRPN: 90 atoms have been selected out of 4067 SELRPN: 90 atoms have been selected out of 4067 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 87 atoms have been selected out of 4067 SELRPN: 90 atoms have been selected out of 4067 SELRPN: 90 atoms have been selected out of 4067 SELRPN: 90 atoms have been selected out of 4067 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 90 atoms have been selected out of 4067 SELRPN: 90 atoms have been selected out of 4067 SELRPN: 90 atoms have been selected out of 4067 SELRPN: 90 atoms have been selected out of 4067 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 21 atoms have been selected out of 4067 SELRPN: 90 atoms have been selected out of 4067 SELRPN: 90 atoms have been selected out of 4067 SELRPN: 90 atoms have been selected out of 4067 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4067 atoms have been selected out of 4067 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4067 atoms have been selected out of 4067 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4067 atoms have been selected out of 4067 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= 12201 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 23.01783 -2.90462 4.38781 velocity [A/ps] : -0.00844 -0.00087 0.01164 ang. mom. [amu A/ps] : -40470.81985 -33774.51378 -70429.43785 kin. ener. [Kcal/mol] : 0.05040 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 23.01783 -2.90462 4.38781 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)=-14232.893 E(kin)=310.882 temperature=25.644 | | Etotal =-14543.775 grad(E)=11.488 E(BOND)=650.582 E(ANGL)=354.787 | | E(DIHE)=1961.908 E(IMPR)=78.641 E(VDW )=1264.512 E(ELEC)=-18901.147 | | E(HARM)=0.000 E(CDIH)=2.248 E(NCS )=0.000 E(NOE )=44.693 | | 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 | ------------------------------------------------------------------------------- --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-14570.548 E(kin)=317.155 temperature=26.162 | | Etotal =-14887.703 grad(E)=7.877 E(BOND)=573.353 E(ANGL)=284.337 | | E(DIHE)=1962.775 E(IMPR)=64.056 E(VDW )=1303.817 E(ELEC)=-19121.904 | | E(HARM)=0.000 E(CDIH)=2.393 E(NCS )=0.000 E(NOE )=43.470 | | 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)=-14449.986 E(kin)=344.131 temperature=28.387 | | Etotal =-14794.116 grad(E)=8.632 E(BOND)=567.199 E(ANGL)=298.873 | | E(DIHE)=1961.365 E(IMPR)=66.750 E(VDW )=1255.425 E(ELEC)=-18989.369 | | E(HARM)=0.000 E(CDIH)=3.066 E(NCS )=0.000 E(NOE )=42.575 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=101.386 E(kin)=23.562 temperature=1.944 | | Etotal =82.134 grad(E)=0.769 E(BOND)=17.879 E(ANGL)=15.378 | | E(DIHE)=1.690 E(IMPR)=2.665 E(VDW )=22.288 E(ELEC)=74.508 | | E(HARM)=0.000 E(CDIH)=0.575 E(NCS )=0.000 E(NOE )=1.707 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 547480 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-14603.781 E(kin)=306.655 temperature=25.296 | | Etotal =-14910.436 grad(E)=7.458 E(BOND)=572.616 E(ANGL)=274.870 | | E(DIHE)=1960.104 E(IMPR)=65.991 E(VDW )=1382.407 E(ELEC)=-19213.513 | | E(HARM)=0.000 E(CDIH)=3.252 E(NCS )=0.000 E(NOE )=43.836 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14592.360 E(kin)=306.757 temperature=25.304 | | Etotal =-14899.117 grad(E)=7.791 E(BOND)=555.409 E(ANGL)=285.192 | | E(DIHE)=1960.035 E(IMPR)=63.670 E(VDW )=1346.661 E(ELEC)=-19155.881 | | E(HARM)=0.000 E(CDIH)=3.015 E(NCS )=0.000 E(NOE )=42.782 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=8.096 E(kin)=7.114 temperature=0.587 | | Etotal =9.370 grad(E)=0.329 E(BOND)=14.691 E(ANGL)=6.900 | | E(DIHE)=1.880 E(IMPR)=1.300 E(VDW )=24.908 E(ELEC)=35.054 | | E(HARM)=0.000 E(CDIH)=0.458 E(NCS )=0.000 E(NOE )=1.107 | | 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)=-14521.173 E(kin)=325.444 temperature=26.845 | | Etotal =-14846.617 grad(E)=8.211 E(BOND)=561.304 E(ANGL)=292.032 | | E(DIHE)=1960.700 E(IMPR)=65.210 E(VDW )=1301.043 E(ELEC)=-19072.625 | | E(HARM)=0.000 E(CDIH)=3.040 E(NCS )=0.000 E(NOE )=42.679 | | 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 100 steps ----------------------- | E(kin)+E(total)=101.193 E(kin)=25.536 temperature=2.106 | | Etotal =78.570 grad(E)=0.726 E(BOND)=17.392 E(ANGL)=13.742 | | E(DIHE)=1.907 E(IMPR)=2.602 E(VDW )=51.377 E(ELEC)=101.596 | | E(HARM)=0.000 E(CDIH)=0.521 E(NCS )=0.000 E(NOE )=1.442 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 548460 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 549084 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-14603.538 E(kin)=310.946 temperature=25.650 | | Etotal =-14914.484 grad(E)=7.496 E(BOND)=558.936 E(ANGL)=278.798 | | E(DIHE)=1960.349 E(IMPR)=67.611 E(VDW )=1306.588 E(ELEC)=-19131.722 | | E(HARM)=0.000 E(CDIH)=2.166 E(NCS )=0.000 E(NOE )=42.791 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14606.059 E(kin)=303.253 temperature=25.015 | | Etotal =-14909.312 grad(E)=7.709 E(BOND)=554.063 E(ANGL)=281.198 | | E(DIHE)=1961.565 E(IMPR)=63.912 E(VDW )=1359.650 E(ELEC)=-19175.790 | | E(HARM)=0.000 E(CDIH)=2.706 E(NCS )=0.000 E(NOE )=43.384 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=1.821 E(kin)=5.621 temperature=0.464 | | Etotal =5.923 grad(E)=0.245 E(BOND)=13.674 E(ANGL)=4.531 | | E(DIHE)=1.455 E(IMPR)=1.911 E(VDW )=22.619 E(ELEC)=23.992 | | E(HARM)=0.000 E(CDIH)=0.372 E(NCS )=0.000 E(NOE )=1.410 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-14549.468 E(kin)=318.047 temperature=26.235 | | Etotal =-14867.515 grad(E)=8.044 E(BOND)=558.890 E(ANGL)=288.421 | | E(DIHE)=1960.988 E(IMPR)=64.777 E(VDW )=1320.578 E(ELEC)=-19107.013 | | E(HARM)=0.000 E(CDIH)=2.929 E(NCS )=0.000 E(NOE )=42.914 | | 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 150 steps ----------------------- | E(kin)+E(total)=91.809 E(kin)=23.552 temperature=1.943 | | Etotal =70.715 grad(E)=0.653 E(BOND)=16.602 E(ANGL)=12.602 | | E(DIHE)=1.816 E(IMPR)=2.471 E(VDW )=51.900 E(ELEC)=97.150 | | E(HARM)=0.000 E(CDIH)=0.502 E(NCS )=0.000 E(NOE )=1.470 | | 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 | ------------------------------------------------------------------------------- --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-14579.847 E(kin)=295.548 temperature=24.379 | | Etotal =-14875.395 grad(E)=8.096 E(BOND)=564.286 E(ANGL)=294.096 | | E(DIHE)=1956.244 E(IMPR)=69.305 E(VDW )=1292.440 E(ELEC)=-19097.066 | | E(HARM)=0.000 E(CDIH)=3.151 E(NCS )=0.000 E(NOE )=42.149 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14595.725 E(kin)=299.959 temperature=24.743 | | Etotal =-14895.684 grad(E)=7.777 E(BOND)=554.027 E(ANGL)=287.633 | | E(DIHE)=1958.894 E(IMPR)=66.031 E(VDW )=1288.013 E(ELEC)=-19095.412 | | E(HARM)=0.000 E(CDIH)=2.748 E(NCS )=0.000 E(NOE )=42.382 | | 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)=6.865 E(kin)=3.419 temperature=0.282 | | Etotal =9.090 grad(E)=0.141 E(BOND)=13.841 E(ANGL)=6.267 | | E(DIHE)=2.058 E(IMPR)=1.361 E(VDW )=4.895 E(ELEC)=16.291 | | E(HARM)=0.000 E(CDIH)=0.512 E(NCS )=0.000 E(NOE )=1.140 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-14561.032 E(kin)=313.525 temperature=25.862 | | Etotal =-14874.557 grad(E)=7.977 E(BOND)=557.675 E(ANGL)=288.224 | | E(DIHE)=1960.465 E(IMPR)=65.091 E(VDW )=1312.437 E(ELEC)=-19104.113 | | E(HARM)=0.000 E(CDIH)=2.884 E(NCS )=0.000 E(NOE )=42.781 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=82.065 E(kin)=21.915 temperature=1.808 | | Etotal =62.609 grad(E)=0.582 E(BOND)=16.095 E(ANGL)=11.360 | | E(DIHE)=2.087 E(IMPR)=2.310 E(VDW )=47.170 E(ELEC)=84.677 | | E(HARM)=0.000 E(CDIH)=0.510 E(NCS )=0.000 E(NOE )=1.413 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 23.01783 -2.90462 4.38781 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= 12201 --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-14875.395 grad(E)=8.096 E(BOND)=564.286 E(ANGL)=294.096 | | E(DIHE)=1956.244 E(IMPR)=69.305 E(VDW )=1292.440 E(ELEC)=-19097.066 | | E(HARM)=0.000 E(CDIH)=3.151 E(NCS )=0.000 E(NOE )=42.149 | | 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= 2 ------ stepsize= 0.0000 ----------------------- | Etotal =-14883.317 grad(E)=7.751 E(BOND)=560.658 E(ANGL)=290.897 | | E(DIHE)=1956.191 E(IMPR)=68.616 E(VDW )=1292.332 E(ELEC)=-19097.298 | | E(HARM)=0.000 E(CDIH)=3.146 E(NCS )=0.000 E(NOE )=42.141 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 3 ------ stepsize= 0.0001 ----------------------- | Etotal =-14938.979 grad(E)=5.014 E(BOND)=534.092 E(ANGL)=269.460 | | E(DIHE)=1955.770 E(IMPR)=64.394 E(VDW )=1291.468 E(ELEC)=-19099.391 | | E(HARM)=0.000 E(CDIH)=3.159 E(NCS )=0.000 E(NOE )=42.069 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0001 ----------------------- | Etotal =-14969.701 grad(E)=4.533 E(BOND)=514.884 E(ANGL)=262.007 | | E(DIHE)=1955.342 E(IMPR)=64.675 E(VDW )=1290.557 E(ELEC)=-19102.499 | | E(HARM)=0.000 E(CDIH)=3.351 E(NCS )=0.000 E(NOE )=41.983 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0002 ----------------------- | Etotal =-14982.801 grad(E)=7.011 E(BOND)=497.152 E(ANGL)=256.757 | | E(DIHE)=1955.192 E(IMPR)=74.495 E(VDW )=1288.819 E(ELEC)=-19100.091 | | E(HARM)=0.000 E(CDIH)=3.191 E(NCS )=0.000 E(NOE )=41.683 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= -0.0001 ----------------------- | Etotal =-14988.683 grad(E)=4.207 E(BOND)=501.809 E(ANGL)=258.123 | | E(DIHE)=1955.215 E(IMPR)=62.700 E(VDW )=1289.396 E(ELEC)=-19100.951 | | E(HARM)=0.000 E(CDIH)=3.239 E(NCS )=0.000 E(NOE )=41.787 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0002 ----------------------- | Etotal =-15011.515 grad(E)=2.230 E(BOND)=489.765 E(ANGL)=250.558 | | E(DIHE)=1955.690 E(IMPR)=57.761 E(VDW )=1287.912 E(ELEC)=-19097.707 | | E(HARM)=0.000 E(CDIH)=3.012 E(NCS )=0.000 E(NOE )=41.493 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= 0.0001 ----------------------- | Etotal =-15015.777 grad(E)=2.449 E(BOND)=487.087 E(ANGL)=247.912 | | E(DIHE)=1956.058 E(IMPR)=57.470 E(VDW )=1287.061 E(ELEC)=-19095.580 | | E(HARM)=0.000 E(CDIH)=2.901 E(NCS )=0.000 E(NOE )=41.314 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= 0.0003 ----------------------- | Etotal =-15025.699 grad(E)=2.525 E(BOND)=482.527 E(ANGL)=245.159 | | E(DIHE)=1955.786 E(IMPR)=57.527 E(VDW )=1285.066 E(ELEC)=-19095.672 | | E(HARM)=0.000 E(CDIH)=2.811 E(NCS )=0.000 E(NOE )=41.099 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 10 ------ stepsize= 0.0000 ----------------------- | Etotal =-15025.763 grad(E)=2.738 E(BOND)=482.302 E(ANGL)=245.021 | | E(DIHE)=1955.777 E(IMPR)=58.030 E(VDW )=1284.898 E(ELEC)=-19095.681 | | E(HARM)=0.000 E(CDIH)=2.808 E(NCS )=0.000 E(NOE )=41.081 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= 0.0002 ----------------------- | Etotal =-15037.382 grad(E)=2.332 E(BOND)=479.555 E(ANGL)=242.704 | | E(DIHE)=1955.373 E(IMPR)=56.516 E(VDW )=1282.513 E(ELEC)=-19097.684 | | E(HARM)=0.000 E(CDIH)=2.842 E(NCS )=0.000 E(NOE )=40.799 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= 0.0000 ----------------------- | Etotal =-15037.700 grad(E)=2.735 E(BOND)=479.567 E(ANGL)=242.557 | | E(DIHE)=1955.303 E(IMPR)=57.265 E(VDW )=1282.079 E(ELEC)=-19098.076 | | E(HARM)=0.000 E(CDIH)=2.855 E(NCS )=0.000 E(NOE )=40.750 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= 0.0003 ----------------------- | Etotal =-15049.051 grad(E)=2.424 E(BOND)=479.696 E(ANGL)=240.423 | | E(DIHE)=1955.259 E(IMPR)=56.268 E(VDW )=1279.489 E(ELEC)=-19103.320 | | E(HARM)=0.000 E(CDIH)=2.777 E(NCS )=0.000 E(NOE )=40.357 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= 0.0000 ----------------------- | Etotal =-15049.076 grad(E)=2.312 E(BOND)=479.555 E(ANGL)=240.429 | | E(DIHE)=1955.249 E(IMPR)=56.031 E(VDW )=1279.594 E(ELEC)=-19103.085 | | E(HARM)=0.000 E(CDIH)=2.779 E(NCS )=0.000 E(NOE )=40.373 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 15 ------ stepsize= 0.0002 ----------------------- | Etotal =-15058.645 grad(E)=2.325 E(BOND)=480.151 E(ANGL)=237.956 | | E(DIHE)=1955.719 E(IMPR)=55.556 E(VDW )=1277.650 E(ELEC)=-19108.446 | | E(HARM)=0.000 E(CDIH)=2.673 E(NCS )=0.000 E(NOE )=40.095 | | 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= 16 ------ stepsize= 0.0001 ----------------------- | Etotal =-15058.953 grad(E)=2.779 E(BOND)=480.772 E(ANGL)=237.695 | | E(DIHE)=1955.846 E(IMPR)=56.344 E(VDW )=1277.278 E(ELEC)=-19109.592 | | E(HARM)=0.000 E(CDIH)=2.661 E(NCS )=0.000 E(NOE )=40.043 | | 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= 17 ------ stepsize= 0.0002 ----------------------- | Etotal =-15068.300 grad(E)=2.825 E(BOND)=483.397 E(ANGL)=234.750 | | E(DIHE)=1956.498 E(IMPR)=56.101 E(VDW )=1275.310 E(ELEC)=-19116.790 | | E(HARM)=0.000 E(CDIH)=2.573 E(NCS )=0.000 E(NOE )=39.861 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 18 ------ stepsize= 0.0000 ----------------------- | Etotal =-15068.327 grad(E)=2.678 E(BOND)=483.174 E(ANGL)=234.837 | | E(DIHE)=1956.461 E(IMPR)=55.786 E(VDW )=1275.396 E(ELEC)=-19116.425 | | E(HARM)=0.000 E(CDIH)=2.576 E(NCS )=0.000 E(NOE )=39.868 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 19 ------ stepsize= 0.0002 ----------------------- | Etotal =-15079.881 grad(E)=1.702 E(BOND)=483.979 E(ANGL)=232.500 | | E(DIHE)=1956.501 E(IMPR)=53.989 E(VDW )=1274.162 E(ELEC)=-19123.500 | | E(HARM)=0.000 E(CDIH)=2.614 E(NCS )=0.000 E(NOE )=39.875 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 20 ------ stepsize= 0.0001 ----------------------- | Etotal =-15081.269 grad(E)=2.168 E(BOND)=485.727 E(ANGL)=232.344 | | E(DIHE)=1956.592 E(IMPR)=54.687 E(VDW )=1273.744 E(ELEC)=-19126.932 | | E(HARM)=0.000 E(CDIH)=2.668 E(NCS )=0.000 E(NOE )=39.900 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 21 ------ stepsize= 0.0003 ----------------------- | Etotal =-15091.674 grad(E)=1.543 E(BOND)=486.322 E(ANGL)=231.899 | | E(DIHE)=1956.380 E(IMPR)=53.591 E(VDW )=1273.238 E(ELEC)=-19135.748 | | E(HARM)=0.000 E(CDIH)=2.653 E(NCS )=0.000 E(NOE )=39.991 | | 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= 22 ------ stepsize= 0.0001 ----------------------- | Etotal =-15092.232 grad(E)=1.890 E(BOND)=487.531 E(ANGL)=232.211 | | E(DIHE)=1956.334 E(IMPR)=54.105 E(VDW )=1273.199 E(ELEC)=-19138.312 | | E(HARM)=0.000 E(CDIH)=2.673 E(NCS )=0.000 E(NOE )=40.026 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 23 ------ stepsize= 0.0004 ----------------------- | Etotal =-15093.659 grad(E)=3.603 E(BOND)=490.203 E(ANGL)=232.648 | | E(DIHE)=1956.359 E(IMPR)=58.061 E(VDW )=1273.504 E(ELEC)=-19146.975 | | E(HARM)=0.000 E(CDIH)=2.473 E(NCS )=0.000 E(NOE )=40.068 | | 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= 24 ------ stepsize= -0.0002 ----------------------- | Etotal =-15096.786 grad(E)=1.775 E(BOND)=488.227 E(ANGL)=232.050 | | E(DIHE)=1956.326 E(IMPR)=53.778 E(VDW )=1273.288 E(ELEC)=-19143.056 | | E(HARM)=0.000 E(CDIH)=2.556 E(NCS )=0.000 E(NOE )=40.044 | | 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= 25 ------ stepsize= 0.0002 ----------------------- | Etotal =-15101.787 grad(E)=1.393 E(BOND)=487.926 E(ANGL)=231.370 | | E(DIHE)=1956.475 E(IMPR)=52.956 E(VDW )=1273.481 E(ELEC)=-19146.481 | | E(HARM)=0.000 E(CDIH)=2.423 E(NCS )=0.000 E(NOE )=40.064 | | 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= 26 ------ stepsize= 0.0001 ----------------------- | Etotal =-15102.108 grad(E)=1.753 E(BOND)=488.201 E(ANGL)=231.348 | | E(DIHE)=1956.532 E(IMPR)=53.364 E(VDW )=1273.579 E(ELEC)=-19147.594 | | E(HARM)=0.000 E(CDIH)=2.389 E(NCS )=0.000 E(NOE )=40.073 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 27 ------ stepsize= 0.0003 ----------------------- | Etotal =-15108.576 grad(E)=1.689 E(BOND)=486.066 E(ANGL)=230.221 | | E(DIHE)=1956.144 E(IMPR)=53.425 E(VDW )=1273.671 E(ELEC)=-19150.757 | | E(HARM)=0.000 E(CDIH)=2.413 E(NCS )=0.000 E(NOE )=40.241 | | 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= 28 ------ stepsize= 0.0001 ----------------------- | Etotal =-15108.991 grad(E)=2.165 E(BOND)=485.784 E(ANGL)=230.148 | | E(DIHE)=1956.032 E(IMPR)=54.330 E(VDW )=1273.769 E(ELEC)=-19151.785 | | E(HARM)=0.000 E(CDIH)=2.429 E(NCS )=0.000 E(NOE )=40.302 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 29 ------ stepsize= 0.0002 ----------------------- | Etotal =-15113.909 grad(E)=2.525 E(BOND)=483.340 E(ANGL)=229.975 | | E(DIHE)=1955.651 E(IMPR)=55.359 E(VDW )=1274.408 E(ELEC)=-19155.745 | | E(HARM)=0.000 E(CDIH)=2.413 E(NCS )=0.000 E(NOE )=40.691 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 30 ------ stepsize= -0.0001 ----------------------- | Etotal =-15114.346 grad(E)=1.904 E(BOND)=483.583 E(ANGL)=229.825 | | E(DIHE)=1955.727 E(IMPR)=54.157 E(VDW )=1274.216 E(ELEC)=-19154.866 | | E(HARM)=0.000 E(CDIH)=2.413 E(NCS )=0.000 E(NOE )=40.599 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 31 ------ stepsize= 0.0002 ----------------------- | Etotal =-15118.902 grad(E)=1.290 E(BOND)=482.081 E(ANGL)=229.473 | | E(DIHE)=1955.627 E(IMPR)=53.640 E(VDW )=1274.694 E(ELEC)=-19157.608 | | E(HARM)=0.000 E(CDIH)=2.321 E(NCS )=0.000 E(NOE )=40.870 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 32 ------ stepsize= 0.0000 ----------------------- | Etotal =-15118.949 grad(E)=1.420 E(BOND)=482.037 E(ANGL)=229.499 | | E(DIHE)=1955.619 E(IMPR)=53.834 E(VDW )=1274.762 E(ELEC)=-19157.916 | | E(HARM)=0.000 E(CDIH)=2.313 E(NCS )=0.000 E(NOE )=40.902 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 33 ------ stepsize= 0.0002 ----------------------- | Etotal =-15122.372 grad(E)=1.051 E(BOND)=481.399 E(ANGL)=228.864 | | E(DIHE)=1955.741 E(IMPR)=53.509 E(VDW )=1275.032 E(ELEC)=-19160.184 | | E(HARM)=0.000 E(CDIH)=2.255 E(NCS )=0.000 E(NOE )=41.014 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 34 ------ stepsize= 0.0001 ----------------------- | Etotal =-15122.808 grad(E)=1.411 E(BOND)=481.447 E(ANGL)=228.774 | | E(DIHE)=1955.815 E(IMPR)=53.979 E(VDW )=1275.202 E(ELEC)=-19161.331 | | E(HARM)=0.000 E(CDIH)=2.232 E(NCS )=0.000 E(NOE )=41.074 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 35 ------ stepsize= 0.0003 ----------------------- | Etotal =-15126.722 grad(E)=1.740 E(BOND)=481.007 E(ANGL)=228.130 | | E(DIHE)=1955.806 E(IMPR)=54.428 E(VDW )=1275.699 E(ELEC)=-19165.241 | | E(HARM)=0.000 E(CDIH)=2.290 E(NCS )=0.000 E(NOE )=41.160 | | 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= 36 ------ stepsize= 0.0000 ----------------------- | Etotal =-15126.725 grad(E)=1.789 E(BOND)=481.015 E(ANGL)=228.127 | | E(DIHE)=1955.806 E(IMPR)=54.507 E(VDW )=1275.716 E(ELEC)=-19165.352 | | E(HARM)=0.000 E(CDIH)=2.292 E(NCS )=0.000 E(NOE )=41.162 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 37 ------ stepsize= 0.0002 ----------------------- | Etotal =-15131.553 grad(E)=1.180 E(BOND)=481.372 E(ANGL)=228.208 | | E(DIHE)=1955.758 E(IMPR)=53.163 E(VDW )=1276.469 E(ELEC)=-19170.155 | | E(HARM)=0.000 E(CDIH)=2.366 E(NCS )=0.000 E(NOE )=41.267 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 38 ------ stepsize= 0.0001 ----------------------- | Etotal =-15131.828 grad(E)=1.438 E(BOND)=481.801 E(ANGL)=228.439 | | E(DIHE)=1955.752 E(IMPR)=53.344 E(VDW )=1276.742 E(ELEC)=-19171.602 | | E(HARM)=0.000 E(CDIH)=2.393 E(NCS )=0.000 E(NOE )=41.303 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 39 ------ stepsize= 0.0003 ----------------------- | Etotal =-15136.198 grad(E)=1.089 E(BOND)=482.413 E(ANGL)=227.955 | | E(DIHE)=1955.729 E(IMPR)=52.956 E(VDW )=1277.544 E(ELEC)=-19176.563 | | E(HARM)=0.000 E(CDIH)=2.289 E(NCS )=0.000 E(NOE )=41.479 | | 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= 40 ------ stepsize= 0.0001 ----------------------- | Etotal =-15136.720 grad(E)=1.458 E(BOND)=483.237 E(ANGL)=228.052 | | E(DIHE)=1955.738 E(IMPR)=53.388 E(VDW )=1277.996 E(ELEC)=-19178.956 | | E(HARM)=0.000 E(CDIH)=2.255 E(NCS )=0.000 E(NOE )=41.570 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 41 ------ stepsize= 0.0004 ----------------------- | Etotal =-15139.179 grad(E)=2.463 E(BOND)=485.242 E(ANGL)=227.439 | | E(DIHE)=1955.517 E(IMPR)=55.299 E(VDW )=1279.598 E(ELEC)=-19186.367 | | E(HARM)=0.000 E(CDIH)=2.215 E(NCS )=0.000 E(NOE )=41.878 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 42 ------ stepsize= -0.0001 ----------------------- | Etotal =-15139.986 grad(E)=1.571 E(BOND)=484.256 E(ANGL)=227.392 | | E(DIHE)=1955.572 E(IMPR)=53.695 E(VDW )=1279.021 E(ELEC)=-19183.915 | | E(HARM)=0.000 E(CDIH)=2.220 E(NCS )=0.000 E(NOE )=41.772 | | 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= 43 ------ stepsize= 0.0002 ----------------------- | Etotal =-15142.777 grad(E)=1.580 E(BOND)=485.241 E(ANGL)=226.436 | | E(DIHE)=1955.592 E(IMPR)=53.851 E(VDW )=1280.278 E(ELEC)=-19188.310 | | E(HARM)=0.000 E(CDIH)=2.220 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 | ------------------------------------------------------------------------------- --------------- cycle= 44 ------ stepsize= 0.0000 ----------------------- | Etotal =-15142.838 grad(E)=1.366 E(BOND)=485.023 E(ANGL)=226.505 | | E(DIHE)=1955.587 E(IMPR)=53.580 E(VDW )=1280.107 E(ELEC)=-19187.753 | | E(HARM)=0.000 E(CDIH)=2.218 E(NCS )=0.000 E(NOE )=41.896 | | 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= 45 ------ stepsize= 0.0002 ----------------------- | Etotal =-15145.802 grad(E)=0.921 E(BOND)=485.458 E(ANGL)=225.963 | | E(DIHE)=1955.515 E(IMPR)=52.992 E(VDW )=1280.873 E(ELEC)=-19190.678 | | E(HARM)=0.000 E(CDIH)=2.179 E(NCS )=0.000 E(NOE )=41.897 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 46 ------ stepsize= 0.0001 ----------------------- | Etotal =-15146.263 grad(E)=1.223 E(BOND)=486.102 E(ANGL)=225.850 | | E(DIHE)=1955.486 E(IMPR)=53.246 E(VDW )=1281.356 E(ELEC)=-19192.364 | | E(HARM)=0.000 E(CDIH)=2.160 E(NCS )=0.000 E(NOE )=41.901 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 47 ------ stepsize= 0.0003 ----------------------- | Etotal =-15148.848 grad(E)=1.452 E(BOND)=486.361 E(ANGL)=225.928 | | E(DIHE)=1955.457 E(IMPR)=53.199 E(VDW )=1282.329 E(ELEC)=-19196.013 | | E(HARM)=0.000 E(CDIH)=2.068 E(NCS )=0.000 E(NOE )=41.823 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 48 ------ stepsize= 0.0000 ----------------------- | Etotal =-15148.856 grad(E)=1.374 E(BOND)=486.313 E(ANGL)=225.902 | | E(DIHE)=1955.457 E(IMPR)=53.119 E(VDW )=1282.274 E(ELEC)=-19195.821 | | E(HARM)=0.000 E(CDIH)=2.072 E(NCS )=0.000 E(NOE )=41.827 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 49 ------ stepsize= 0.0002 ----------------------- | Etotal =-15151.240 grad(E)=1.334 E(BOND)=486.014 E(ANGL)=226.496 | | E(DIHE)=1955.670 E(IMPR)=52.566 E(VDW )=1283.326 E(ELEC)=-19199.085 | | E(HARM)=0.000 E(CDIH)=2.035 E(NCS )=0.000 E(NOE )=41.739 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 50 ------ stepsize= 0.0000 ----------------------- | Etotal =-15151.255 grad(E)=1.230 E(BOND)=485.995 E(ANGL)=226.425 | | E(DIHE)=1955.653 E(IMPR)=52.489 E(VDW )=1283.242 E(ELEC)=-19198.841 | | E(HARM)=0.000 E(CDIH)=2.038 E(NCS )=0.000 E(NOE )=41.745 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 51 ------ stepsize= 0.0002 ----------------------- | Etotal =-15153.935 grad(E)=0.953 E(BOND)=484.888 E(ANGL)=226.826 | | E(DIHE)=1955.615 E(IMPR)=52.013 E(VDW )=1284.176 E(ELEC)=-19201.199 | | E(HARM)=0.000 E(CDIH)=2.068 E(NCS )=0.000 E(NOE )=41.679 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 52 ------ stepsize= 0.0001 ----------------------- | Etotal =-15154.391 grad(E)=1.343 E(BOND)=484.560 E(ANGL)=227.320 | | E(DIHE)=1955.605 E(IMPR)=52.230 E(VDW )=1284.794 E(ELEC)=-19202.645 | | E(HARM)=0.000 E(CDIH)=2.103 E(NCS )=0.000 E(NOE )=41.643 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 53 ------ stepsize= 0.0003 ----------------------- | Etotal =-15155.431 grad(E)=2.065 E(BOND)=483.396 E(ANGL)=227.919 | | E(DIHE)=1955.579 E(IMPR)=53.159 E(VDW )=1286.819 E(ELEC)=-19205.874 | | E(HARM)=0.000 E(CDIH)=2.067 E(NCS )=0.000 E(NOE )=41.504 | | 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= 54 ------ stepsize= -0.0001 ----------------------- | Etotal =-15156.270 grad(E)=1.119 E(BOND)=483.664 E(ANGL)=227.542 | | E(DIHE)=1955.582 E(IMPR)=51.911 E(VDW )=1285.980 E(ELEC)=-19204.585 | | E(HARM)=0.000 E(CDIH)=2.079 E(NCS )=0.000 E(NOE )=41.557 | | 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= 55 ------ stepsize= 0.0002 ----------------------- | Etotal =-15158.165 grad(E)=0.704 E(BOND)=482.871 E(ANGL)=227.346 | | E(DIHE)=1955.444 E(IMPR)=51.714 E(VDW )=1286.946 E(ELEC)=-19205.965 | | E(HARM)=0.000 E(CDIH)=2.013 E(NCS )=0.000 E(NOE )=41.467 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 56 ------ stepsize= 0.0001 ----------------------- | Etotal =-15158.637 grad(E)=0.896 E(BOND)=482.596 E(ANGL)=227.422 | | E(DIHE)=1955.345 E(IMPR)=51.939 E(VDW )=1287.756 E(ELEC)=-19207.075 | | E(HARM)=0.000 E(CDIH)=1.983 E(NCS )=0.000 E(NOE )=41.398 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 57 ------ stepsize= 0.0003 ----------------------- | Etotal =-15160.505 grad(E)=0.783 E(BOND)=482.131 E(ANGL)=227.553 | | E(DIHE)=1955.022 E(IMPR)=51.798 E(VDW )=1289.026 E(ELEC)=-19209.393 | | E(HARM)=0.000 E(CDIH)=2.063 E(NCS )=0.000 E(NOE )=41.294 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 58 ------ stepsize= 0.0001 ----------------------- | Etotal =-15160.612 grad(E)=0.984 E(BOND)=482.149 E(ANGL)=227.690 | | E(DIHE)=1954.935 E(IMPR)=51.928 E(VDW )=1289.425 E(ELEC)=-19210.097 | | E(HARM)=0.000 E(CDIH)=2.093 E(NCS )=0.000 E(NOE )=41.264 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 59 ------ stepsize= 0.0003 ----------------------- | Etotal =-15162.028 grad(E)=1.472 E(BOND)=482.478 E(ANGL)=227.739 | | E(DIHE)=1954.624 E(IMPR)=52.599 E(VDW )=1291.243 E(ELEC)=-19214.017 | | E(HARM)=0.000 E(CDIH)=2.155 E(NCS )=0.000 E(NOE )=41.151 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 60 ------ stepsize= -0.0001 ----------------------- | Etotal =-15162.152 grad(E)=1.127 E(BOND)=482.320 E(ANGL)=227.673 | | E(DIHE)=1954.685 E(IMPR)=52.177 E(VDW )=1290.832 E(ELEC)=-19213.152 | | E(HARM)=0.000 E(CDIH)=2.140 E(NCS )=0.000 E(NOE )=41.174 | | 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= 61 ------ stepsize= 0.0002 ----------------------- | Etotal =-15163.911 grad(E)=0.940 E(BOND)=482.785 E(ANGL)=227.553 | | E(DIHE)=1954.702 E(IMPR)=52.066 E(VDW )=1292.413 E(ELEC)=-19216.662 | | E(HARM)=0.000 E(CDIH)=2.120 E(NCS )=0.000 E(NOE )=41.111 | | 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= 62 ------ stepsize= 0.0000 ----------------------- | Etotal =-15163.947 grad(E)=1.080 E(BOND)=482.921 E(ANGL)=227.574 | | E(DIHE)=1954.709 E(IMPR)=52.191 E(VDW )=1292.684 E(ELEC)=-19217.246 | | E(HARM)=0.000 E(CDIH)=2.118 E(NCS )=0.000 E(NOE )=41.101 | | 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= 63 ------ stepsize= 0.0002 ----------------------- | Etotal =-15165.657 grad(E)=0.961 E(BOND)=483.610 E(ANGL)=227.326 | | E(DIHE)=1954.790 E(IMPR)=52.181 E(VDW )=1294.504 E(ELEC)=-19221.236 | | E(HARM)=0.000 E(CDIH)=2.102 E(NCS )=0.000 E(NOE )=41.065 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 64 ------ stepsize= 0.0000 ----------------------- | Etotal =-15165.660 grad(E)=1.000 E(BOND)=483.656 E(ANGL)=227.326 | | E(DIHE)=1954.795 E(IMPR)=52.218 E(VDW )=1294.582 E(ELEC)=-19221.403 | | E(HARM)=0.000 E(CDIH)=2.101 E(NCS )=0.000 E(NOE )=41.064 | | 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= 65 ------ stepsize= 0.0002 ----------------------- | Etotal =-15167.156 grad(E)=1.010 E(BOND)=484.365 E(ANGL)=227.128 | | E(DIHE)=1954.765 E(IMPR)=52.365 E(VDW )=1296.281 E(ELEC)=-19225.231 | | E(HARM)=0.000 E(CDIH)=2.143 E(NCS )=0.000 E(NOE )=41.027 | | 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= 66 ------ stepsize= 0.0000 ----------------------- | Etotal =-15167.156 grad(E)=1.029 E(BOND)=484.385 E(ANGL)=227.128 | | E(DIHE)=1954.765 E(IMPR)=52.384 E(VDW )=1296.314 E(ELEC)=-19225.304 | | E(HARM)=0.000 E(CDIH)=2.144 E(NCS )=0.000 E(NOE )=41.027 | | 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= 67 ------ stepsize= 0.0002 ----------------------- | Etotal =-15168.874 grad(E)=0.777 E(BOND)=485.221 E(ANGL)=226.890 | | E(DIHE)=1954.673 E(IMPR)=52.341 E(VDW )=1298.110 E(ELEC)=-19229.241 | | E(HARM)=0.000 E(CDIH)=2.179 E(NCS )=0.000 E(NOE )=40.953 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 68 ------ stepsize= 0.0000 ----------------------- | Etotal =-15168.913 grad(E)=0.894 E(BOND)=485.441 E(ANGL)=226.891 | | E(DIHE)=1954.664 E(IMPR)=52.458 E(VDW )=1298.431 E(ELEC)=-19229.926 | | E(HARM)=0.000 E(CDIH)=2.186 E(NCS )=0.000 E(NOE )=40.941 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 69 ------ stepsize= 0.0003 ----------------------- | Etotal =-15170.649 grad(E)=0.638 E(BOND)=485.586 E(ANGL)=226.405 | | E(DIHE)=1954.704 E(IMPR)=52.447 E(VDW )=1300.083 E(ELEC)=-19232.840 | | E(HARM)=0.000 E(CDIH)=2.123 E(NCS )=0.000 E(NOE )=40.843 | | 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= 70 ------ stepsize= 0.0001 ----------------------- | Etotal =-15170.834 grad(E)=0.831 E(BOND)=485.876 E(ANGL)=226.316 | | E(DIHE)=1954.732 E(IMPR)=52.637 E(VDW )=1300.848 E(ELEC)=-19234.147 | | E(HARM)=0.000 E(CDIH)=2.102 E(NCS )=0.000 E(NOE )=40.801 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 71 ------ stepsize= 0.0004 ----------------------- | Etotal =-15172.058 grad(E)=1.318 E(BOND)=485.367 E(ANGL)=226.117 | | E(DIHE)=1954.791 E(IMPR)=53.088 E(VDW )=1302.959 E(ELEC)=-19237.346 | | E(HARM)=0.000 E(CDIH)=2.184 E(NCS )=0.000 E(NOE )=40.782 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 72 ------ stepsize= -0.0001 ----------------------- | Etotal =-15172.149 grad(E)=1.029 E(BOND)=485.395 E(ANGL)=226.109 | | E(DIHE)=1954.776 E(IMPR)=52.794 E(VDW )=1302.510 E(ELEC)=-19236.681 | | E(HARM)=0.000 E(CDIH)=2.163 E(NCS )=0.000 E(NOE )=40.785 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 73 ------ stepsize= 0.0002 ----------------------- | Etotal =-15173.405 grad(E)=0.902 E(BOND)=484.734 E(ANGL)=226.011 | | E(DIHE)=1954.940 E(IMPR)=52.557 E(VDW )=1304.336 E(ELEC)=-19239.042 | | E(HARM)=0.000 E(CDIH)=2.234 E(NCS )=0.000 E(NOE )=40.825 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 74 ------ stepsize= 0.0000 ----------------------- | Etotal =-15173.408 grad(E)=0.863 E(BOND)=484.750 E(ANGL)=226.007 | | E(DIHE)=1954.933 E(IMPR)=52.533 E(VDW )=1304.257 E(ELEC)=-19238.941 | | E(HARM)=0.000 E(CDIH)=2.230 E(NCS )=0.000 E(NOE )=40.823 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 75 ------ stepsize= 0.0002 ----------------------- | Etotal =-15174.606 grad(E)=0.665 E(BOND)=484.208 E(ANGL)=225.915 | | E(DIHE)=1954.827 E(IMPR)=52.433 E(VDW )=1305.601 E(ELEC)=-19240.651 | | E(HARM)=0.000 E(CDIH)=2.185 E(NCS )=0.000 E(NOE )=40.876 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 76 ------ stepsize= 0.0001 ----------------------- | Etotal =-15174.770 grad(E)=0.910 E(BOND)=484.055 E(ANGL)=225.946 | | E(DIHE)=1954.776 E(IMPR)=52.611 E(VDW )=1306.331 E(ELEC)=-19241.559 | | E(HARM)=0.000 E(CDIH)=2.165 E(NCS )=0.000 E(NOE )=40.905 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 77 ------ stepsize= 0.0003 ----------------------- | Etotal =-15175.507 grad(E)=1.228 E(BOND)=483.996 E(ANGL)=225.684 | | E(DIHE)=1954.780 E(IMPR)=52.974 E(VDW )=1308.475 E(ELEC)=-19244.557 | | E(HARM)=0.000 E(CDIH)=2.156 E(NCS )=0.000 E(NOE )=40.985 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 78 ------ stepsize= -0.0001 ----------------------- | Etotal =-15175.704 grad(E)=0.792 E(BOND)=483.939 E(ANGL)=225.717 | | E(DIHE)=1954.776 E(IMPR)=52.572 E(VDW )=1307.791 E(ELEC)=-19243.615 | | E(HARM)=0.000 E(CDIH)=2.157 E(NCS )=0.000 E(NOE )=40.959 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 79 ------ stepsize= 0.0002 ----------------------- | Etotal =-15176.708 grad(E)=0.545 E(BOND)=483.954 E(ANGL)=225.359 | | E(DIHE)=1954.883 E(IMPR)=52.334 E(VDW )=1308.925 E(ELEC)=-19245.378 | | E(HARM)=0.000 E(CDIH)=2.210 E(NCS )=0.000 E(NOE )=41.007 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 80 ------ stepsize= 0.0001 ----------------------- | Etotal =-15176.923 grad(E)=0.743 E(BOND)=484.125 E(ANGL)=225.199 | | E(DIHE)=1954.970 E(IMPR)=52.380 E(VDW )=1309.762 E(ELEC)=-19246.655 | | E(HARM)=0.000 E(CDIH)=2.253 E(NCS )=0.000 E(NOE )=41.043 | | 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= 81 ------ stepsize= 0.0003 ----------------------- | Etotal =-15178.120 grad(E)=0.747 E(BOND)=484.062 E(ANGL)=224.758 | | E(DIHE)=1955.050 E(IMPR)=52.113 E(VDW )=1311.675 E(ELEC)=-19249.239 | | E(HARM)=0.000 E(CDIH)=2.262 E(NCS )=0.000 E(NOE )=41.199 | | 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= 82 ------ stepsize= 0.0000 ----------------------- | Etotal =-15178.136 grad(E)=0.836 E(BOND)=484.092 E(ANGL)=224.727 | | E(DIHE)=1955.064 E(IMPR)=52.142 E(VDW )=1311.921 E(ELEC)=-19249.565 | | E(HARM)=0.000 E(CDIH)=2.264 E(NCS )=0.000 E(NOE )=41.219 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 83 ------ stepsize= 0.0003 ----------------------- | Etotal =-15179.113 grad(E)=1.110 E(BOND)=484.112 E(ANGL)=224.315 | | E(DIHE)=1955.053 E(IMPR)=52.187 E(VDW )=1314.155 E(ELEC)=-19252.590 | | E(HARM)=0.000 E(CDIH)=2.231 E(NCS )=0.000 E(NOE )=41.423 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 84 ------ stepsize= 0.0000 ----------------------- | Etotal =-15179.151 grad(E)=0.921 E(BOND)=484.071 E(ANGL)=224.353 | | E(DIHE)=1955.054 E(IMPR)=52.060 E(VDW )=1313.787 E(ELEC)=-19252.100 | | E(HARM)=0.000 E(CDIH)=2.235 E(NCS )=0.000 E(NOE )=41.389 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 85 ------ stepsize= 0.0002 ----------------------- | Etotal =-15180.269 grad(E)=0.698 E(BOND)=484.426 E(ANGL)=224.185 | | E(DIHE)=1954.924 E(IMPR)=51.981 E(VDW )=1315.579 E(ELEC)=-19255.174 | | E(HARM)=0.000 E(CDIH)=2.267 E(NCS )=0.000 E(NOE )=41.542 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 86 ------ stepsize= 0.0000 ----------------------- | Etotal =-15180.280 grad(E)=0.769 E(BOND)=484.491 E(ANGL)=224.183 | | E(DIHE)=1954.912 E(IMPR)=52.035 E(VDW )=1315.781 E(ELEC)=-19255.514 | | E(HARM)=0.000 E(CDIH)=2.271 E(NCS )=0.000 E(NOE )=41.560 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 549799 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 87 ------ stepsize= 0.0002 ----------------------- | Etotal =-15181.341 grad(E)=0.533 E(BOND)=484.956 E(ANGL)=223.881 | | E(DIHE)=1954.922 E(IMPR)=51.837 E(VDW )=1317.243 E(ELEC)=-19258.160 | | E(HARM)=0.000 E(CDIH)=2.343 E(NCS )=0.000 E(NOE )=41.638 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 88 ------ stepsize= 0.0001 ----------------------- | Etotal =-15181.508 grad(E)=0.709 E(BOND)=485.368 E(ANGL)=223.803 | | E(DIHE)=1954.935 E(IMPR)=51.900 E(VDW )=1318.113 E(ELEC)=-19259.705 | | E(HARM)=0.000 E(CDIH)=2.392 E(NCS )=0.000 E(NOE )=41.686 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 89 ------ stepsize= 0.0003 ----------------------- | Etotal =-15182.417 grad(E)=0.933 E(BOND)=485.953 E(ANGL)=223.676 | | E(DIHE)=1954.857 E(IMPR)=52.237 E(VDW )=1320.123 E(ELEC)=-19263.328 | | E(HARM)=0.000 E(CDIH)=2.311 E(NCS )=0.000 E(NOE )=41.755 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 90 ------ stepsize= 0.0000 ----------------------- | Etotal =-15182.435 grad(E)=0.815 E(BOND)=485.849 E(ANGL)=223.672 | | E(DIHE)=1954.865 E(IMPR)=52.126 E(VDW )=1319.875 E(ELEC)=-19262.888 | | E(HARM)=0.000 E(CDIH)=2.320 E(NCS )=0.000 E(NOE )=41.747 | | 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= 91 ------ stepsize= 0.0002 ----------------------- | Etotal =-15183.326 grad(E)=0.776 E(BOND)=486.117 E(ANGL)=223.705 | | E(DIHE)=1954.927 E(IMPR)=52.176 E(VDW )=1321.682 E(ELEC)=-19265.942 | | E(HARM)=0.000 E(CDIH)=2.225 E(NCS )=0.000 E(NOE )=41.784 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 92 ------ stepsize= 0.0000 ----------------------- | Etotal =-15183.327 grad(E)=0.747 E(BOND)=486.099 E(ANGL)=223.699 | | E(DIHE)=1954.925 E(IMPR)=52.154 E(VDW )=1321.614 E(ELEC)=-19265.829 | | E(HARM)=0.000 E(CDIH)=2.229 E(NCS )=0.000 E(NOE )=41.782 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 93 ------ stepsize= 0.0002 ----------------------- | Etotal =-15184.330 grad(E)=0.614 E(BOND)=485.938 E(ANGL)=223.855 | | E(DIHE)=1954.992 E(IMPR)=51.896 E(VDW )=1323.028 E(ELEC)=-19268.077 | | E(HARM)=0.000 E(CDIH)=2.257 E(NCS )=0.000 E(NOE )=41.782 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 94 ------ stepsize= 0.0001 ----------------------- | Etotal =-15184.452 grad(E)=0.838 E(BOND)=485.961 E(ANGL)=223.999 | | E(DIHE)=1955.028 E(IMPR)=51.948 E(VDW )=1323.732 E(ELEC)=-19269.176 | | E(HARM)=0.000 E(CDIH)=2.274 E(NCS )=0.000 E(NOE )=41.783 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 95 ------ stepsize= 0.0003 ----------------------- | Etotal =-15185.173 grad(E)=1.130 E(BOND)=485.951 E(ANGL)=224.409 | | E(DIHE)=1954.962 E(IMPR)=51.907 E(VDW )=1325.780 E(ELEC)=-19272.283 | | E(HARM)=0.000 E(CDIH)=2.357 E(NCS )=0.000 E(NOE )=41.743 | | E(COUP)=0.000 E(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 =-15185.280 grad(E)=0.802 E(BOND)=485.901 E(ANGL)=224.267 | | E(DIHE)=1954.978 E(IMPR)=51.719 E(VDW )=1325.232 E(ELEC)=-19271.464 | | E(HARM)=0.000 E(CDIH)=2.334 E(NCS )=0.000 E(NOE )=41.752 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 97 ------ stepsize= 0.0002 ----------------------- | Etotal =-15186.209 grad(E)=0.546 E(BOND)=485.774 E(ANGL)=224.340 | | E(DIHE)=1954.887 E(IMPR)=51.591 E(VDW )=1326.543 E(ELEC)=-19273.373 | | E(HARM)=0.000 E(CDIH)=2.332 E(NCS )=0.000 E(NOE )=41.698 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 98 ------ stepsize= 0.0001 ----------------------- | Etotal =-15186.264 grad(E)=0.667 E(BOND)=485.796 E(ANGL)=224.403 | | E(DIHE)=1954.860 E(IMPR)=51.668 E(VDW )=1326.956 E(ELEC)=-19273.963 | | E(HARM)=0.000 E(CDIH)=2.333 E(NCS )=0.000 E(NOE )=41.682 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 99 ------ stepsize= 0.0003 ----------------------- | Etotal =-15187.159 grad(E)=0.482 E(BOND)=485.580 E(ANGL)=224.202 | | E(DIHE)=1954.920 E(IMPR)=51.605 E(VDW )=1328.186 E(ELEC)=-19275.567 | | E(HARM)=0.000 E(CDIH)=2.290 E(NCS )=0.000 E(NOE )=41.625 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 100 ------ stepsize= 0.0001 ----------------------- | Etotal =-15187.252 grad(E)=0.628 E(BOND)=485.583 E(ANGL)=224.174 | | E(DIHE)=1954.951 E(IMPR)=51.700 E(VDW )=1328.739 E(ELEC)=-19276.274 | | E(HARM)=0.000 E(CDIH)=2.274 E(NCS )=0.000 E(NOE )=41.602 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 101 ------ stepsize= 0.0004 ----------------------- | Etotal =-15188.089 grad(E)=0.760 E(BOND)=485.242 E(ANGL)=223.921 | | E(DIHE)=1954.895 E(IMPR)=51.839 E(VDW )=1330.374 E(ELEC)=-19278.278 | | E(HARM)=0.000 E(CDIH)=2.396 E(NCS )=0.000 E(NOE )=41.522 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 102 ------ stepsize= 0.0000 ----------------------- | Etotal =-15188.090 grad(E)=0.734 E(BOND)=485.245 E(ANGL)=223.924 | | E(DIHE)=1954.897 E(IMPR)=51.821 E(VDW )=1330.319 E(ELEC)=-19278.212 | | E(HARM)=0.000 E(CDIH)=2.391 E(NCS )=0.000 E(NOE )=41.525 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 103 ------ stepsize= 0.0003 ----------------------- | Etotal =-15188.828 grad(E)=0.779 E(BOND)=485.138 E(ANGL)=224.049 | | E(DIHE)=1954.823 E(IMPR)=51.783 E(VDW )=1331.949 E(ELEC)=-19280.482 | | E(HARM)=0.000 E(CDIH)=2.492 E(NCS )=0.000 E(NOE )=41.420 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 104 ------ stepsize= 0.0000 ----------------------- | Etotal =-15188.839 grad(E)=0.691 E(BOND)=485.132 E(ANGL)=224.023 | | E(DIHE)=1954.830 E(IMPR)=51.730 E(VDW )=1331.772 E(ELEC)=-19280.239 | | E(HARM)=0.000 E(CDIH)=2.481 E(NCS )=0.000 E(NOE )=41.431 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 105 ------ stepsize= 0.0002 ----------------------- | Etotal =-15189.692 grad(E)=0.539 E(BOND)=485.064 E(ANGL)=224.162 | | E(DIHE)=1954.832 E(IMPR)=51.624 E(VDW )=1333.092 E(ELEC)=-19282.215 | | E(HARM)=0.000 E(CDIH)=2.431 E(NCS )=0.000 E(NOE )=41.318 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 106 ------ stepsize= 0.0001 ----------------------- | Etotal =-15189.782 grad(E)=0.711 E(BOND)=485.123 E(ANGL)=224.286 | | E(DIHE)=1954.839 E(IMPR)=51.696 E(VDW )=1333.691 E(ELEC)=-19283.097 | | E(HARM)=0.000 E(CDIH)=2.412 E(NCS )=0.000 E(NOE )=41.268 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 107 ------ stepsize= 0.0003 ----------------------- | Etotal =-15190.345 grad(E)=1.091 E(BOND)=485.347 E(ANGL)=224.574 | | E(DIHE)=1954.902 E(IMPR)=51.905 E(VDW )=1335.568 E(ELEC)=-19286.108 | | E(HARM)=0.000 E(CDIH)=2.347 E(NCS )=0.000 E(NOE )=41.119 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 108 ------ stepsize= -0.0001 ----------------------- | Etotal =-15190.455 grad(E)=0.749 E(BOND)=485.234 E(ANGL)=224.458 | | E(DIHE)=1954.880 E(IMPR)=51.668 E(VDW )=1335.023 E(ELEC)=-19285.244 | | E(HARM)=0.000 E(CDIH)=2.365 E(NCS )=0.000 E(NOE )=41.161 | | 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= 109 ------ stepsize= 0.0002 ----------------------- | Etotal =-15191.208 grad(E)=0.590 E(BOND)=485.422 E(ANGL)=224.469 | | E(DIHE)=1954.907 E(IMPR)=51.518 E(VDW )=1336.431 E(ELEC)=-19287.384 | | E(HARM)=0.000 E(CDIH)=2.361 E(NCS )=0.000 E(NOE )=41.069 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 110 ------ stepsize= 0.0000 ----------------------- | Etotal =-15191.219 grad(E)=0.661 E(BOND)=485.471 E(ANGL)=224.485 | | E(DIHE)=1954.913 E(IMPR)=51.546 E(VDW )=1336.626 E(ELEC)=-19287.677 | | E(HARM)=0.000 E(CDIH)=2.361 E(NCS )=0.000 E(NOE )=41.056 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 111 ------ stepsize= 0.0002 ----------------------- | Etotal =-15191.978 grad(E)=0.485 E(BOND)=485.760 E(ANGL)=224.412 | | E(DIHE)=1954.812 E(IMPR)=51.490 E(VDW )=1337.875 E(ELEC)=-19289.695 | | E(HARM)=0.000 E(CDIH)=2.375 E(NCS )=0.000 E(NOE )=40.993 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 112 ------ stepsize= 0.0001 ----------------------- | Etotal =-15192.036 grad(E)=0.613 E(BOND)=485.928 E(ANGL)=224.423 | | E(DIHE)=1954.783 E(IMPR)=51.569 E(VDW )=1338.335 E(ELEC)=-19290.427 | | E(HARM)=0.000 E(CDIH)=2.381 E(NCS )=0.000 E(NOE )=40.971 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 113 ------ stepsize= 0.0003 ----------------------- | Etotal =-15192.781 grad(E)=0.697 E(BOND)=486.434 E(ANGL)=224.331 | | E(DIHE)=1954.750 E(IMPR)=51.644 E(VDW )=1339.808 E(ELEC)=-19293.002 | | E(HARM)=0.000 E(CDIH)=2.327 E(NCS )=0.000 E(NOE )=40.927 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 114 ------ stepsize= 0.0000 ----------------------- | Etotal =-15192.783 grad(E)=0.735 E(BOND)=486.474 E(ANGL)=224.332 | | E(DIHE)=1954.749 E(IMPR)=51.667 E(VDW )=1339.891 E(ELEC)=-19293.146 | | E(HARM)=0.000 E(CDIH)=2.324 E(NCS )=0.000 E(NOE )=40.925 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 115 ------ stepsize= 0.0002 ----------------------- | Etotal =-15193.308 grad(E)=0.865 E(BOND)=486.948 E(ANGL)=224.122 | | E(DIHE)=1954.885 E(IMPR)=51.711 E(VDW )=1341.574 E(ELEC)=-19295.720 | | E(HARM)=0.000 E(CDIH)=2.269 E(NCS )=0.000 E(NOE )=40.903 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 116 ------ stepsize= -0.0001 ----------------------- | Etotal =-15193.359 grad(E)=0.649 E(BOND)=486.809 E(ANGL)=224.149 | | E(DIHE)=1954.852 E(IMPR)=51.588 E(VDW )=1341.184 E(ELEC)=-19295.130 | | E(HARM)=0.000 E(CDIH)=2.281 E(NCS )=0.000 E(NOE )=40.908 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 117 ------ stepsize= 0.0002 ----------------------- | Etotal =-15194.051 grad(E)=0.438 E(BOND)=486.815 E(ANGL)=224.014 | | E(DIHE)=1954.805 E(IMPR)=51.522 E(VDW )=1342.216 E(ELEC)=-19296.640 | | E(HARM)=0.000 E(CDIH)=2.298 E(NCS )=0.000 E(NOE )=40.918 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 118 ------ stepsize= 0.0002 ----------------------- | Etotal =-15194.277 grad(E)=0.592 E(BOND)=486.989 E(ANGL)=223.991 | | E(DIHE)=1954.766 E(IMPR)=51.598 E(VDW )=1343.246 E(ELEC)=-19298.122 | | E(HARM)=0.000 E(CDIH)=2.325 E(NCS )=0.000 E(NOE )=40.931 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 119 ------ stepsize= 0.0004 ----------------------- | Etotal =-15195.018 grad(E)=0.726 E(BOND)=486.642 E(ANGL)=223.828 | | E(DIHE)=1954.798 E(IMPR)=51.643 E(VDW )=1344.932 E(ELEC)=-19300.195 | | E(HARM)=0.000 E(CDIH)=2.327 E(NCS )=0.000 E(NOE )=41.008 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 120 ------ stepsize= 0.0000 ----------------------- | Etotal =-15195.018 grad(E)=0.718 E(BOND)=486.644 E(ANGL)=223.828 | | E(DIHE)=1954.798 E(IMPR)=51.638 E(VDW )=1344.913 E(ELEC)=-19300.172 | | E(HARM)=0.000 E(CDIH)=2.326 E(NCS )=0.000 E(NOE )=41.007 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 121 ------ stepsize= 0.0002 ----------------------- | Etotal =-15195.603 grad(E)=0.708 E(BOND)=486.324 E(ANGL)=223.675 | | E(DIHE)=1954.884 E(IMPR)=51.653 E(VDW )=1346.551 E(ELEC)=-19302.123 | | E(HARM)=0.000 E(CDIH)=2.320 E(NCS )=0.000 E(NOE )=41.114 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 122 ------ stepsize= 0.0000 ----------------------- | Etotal =-15195.631 grad(E)=0.573 E(BOND)=486.353 E(ANGL)=223.683 | | E(DIHE)=1954.868 E(IMPR)=51.572 E(VDW )=1346.263 E(ELEC)=-19301.785 | | E(HARM)=0.000 E(CDIH)=2.320 E(NCS )=0.000 E(NOE )=41.095 | | 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= 123 ------ stepsize= 0.0002 ----------------------- | Etotal =-15196.228 grad(E)=0.410 E(BOND)=486.151 E(ANGL)=223.424 | | E(DIHE)=1954.853 E(IMPR)=51.600 E(VDW )=1347.111 E(ELEC)=-19302.834 | | E(HARM)=0.000 E(CDIH)=2.305 E(NCS )=0.000 E(NOE )=41.161 | | 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= 124 ------ stepsize= 0.0002 ----------------------- | Etotal =-15196.458 grad(E)=0.584 E(BOND)=486.095 E(ANGL)=223.235 | | E(DIHE)=1954.841 E(IMPR)=51.762 E(VDW )=1348.067 E(ELEC)=-19303.995 | | E(HARM)=0.000 E(CDIH)=2.300 E(NCS )=0.000 E(NOE )=41.236 | | 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= 125 ------ stepsize= 0.0004 ----------------------- | Etotal =-15196.783 grad(E)=1.195 E(BOND)=486.084 E(ANGL)=222.830 | | E(DIHE)=1954.965 E(IMPR)=52.182 E(VDW )=1349.842 E(ELEC)=-19306.360 | | E(HARM)=0.000 E(CDIH)=2.330 E(NCS )=0.000 E(NOE )=41.343 | | 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= 126 ------ stepsize= -0.0002 ----------------------- | Etotal =-15196.972 grad(E)=0.711 E(BOND)=486.033 E(ANGL)=222.946 | | E(DIHE)=1954.915 E(IMPR)=51.819 E(VDW )=1349.166 E(ELEC)=-19305.469 | | E(HARM)=0.000 E(CDIH)=2.316 E(NCS )=0.000 E(NOE )=41.302 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 127 ------ stepsize= 0.0002 ----------------------- | Etotal =-15197.589 grad(E)=0.483 E(BOND)=486.097 E(ANGL)=222.825 | | E(DIHE)=1954.939 E(IMPR)=51.629 E(VDW )=1350.241 E(ELEC)=-19307.002 | | E(HARM)=0.000 E(CDIH)=2.339 E(NCS )=0.000 E(NOE )=41.343 | | 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= 128 ------ stepsize= 0.0000 ----------------------- | Etotal =-15197.614 grad(E)=0.576 E(BOND)=486.148 E(ANGL)=222.817 | | E(DIHE)=1954.947 E(IMPR)=51.644 E(VDW )=1350.512 E(ELEC)=-19307.383 | | E(HARM)=0.000 E(CDIH)=2.347 E(NCS )=0.000 E(NOE )=41.354 | | 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= 129 ------ stepsize= 0.0002 ----------------------- | Etotal =-15198.209 grad(E)=0.423 E(BOND)=486.202 E(ANGL)=222.823 | | E(DIHE)=1954.893 E(IMPR)=51.559 E(VDW )=1351.291 E(ELEC)=-19308.642 | | E(HARM)=0.000 E(CDIH)=2.300 E(NCS )=0.000 E(NOE )=41.365 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 130 ------ stepsize= 0.0001 ----------------------- | Etotal =-15198.334 grad(E)=0.595 E(BOND)=486.333 E(ANGL)=222.886 | | E(DIHE)=1954.861 E(IMPR)=51.624 E(VDW )=1351.855 E(ELEC)=-19309.539 | | E(HARM)=0.000 E(CDIH)=2.272 E(NCS )=0.000 E(NOE )=41.374 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 131 ------ stepsize= 0.0003 ----------------------- | Etotal =-15198.814 grad(E)=0.833 E(BOND)=486.654 E(ANGL)=222.887 | | E(DIHE)=1954.857 E(IMPR)=51.745 E(VDW )=1353.154 E(ELEC)=-19311.738 | | E(HARM)=0.000 E(CDIH)=2.200 E(NCS )=0.000 E(NOE )=41.428 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 132 ------ stepsize= -0.0001 ----------------------- | Etotal =-15198.874 grad(E)=0.607 E(BOND)=486.534 E(ANGL)=222.863 | | E(DIHE)=1954.856 E(IMPR)=51.606 E(VDW )=1352.826 E(ELEC)=-19311.189 | | E(HARM)=0.000 E(CDIH)=2.216 E(NCS )=0.000 E(NOE )=41.414 | | 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= 133 ------ stepsize= 0.0002 ----------------------- | Etotal =-15199.461 grad(E)=0.522 E(BOND)=486.842 E(ANGL)=222.671 | | E(DIHE)=1954.964 E(IMPR)=51.583 E(VDW )=1353.791 E(ELEC)=-19312.996 | | E(HARM)=0.000 E(CDIH)=2.211 E(NCS )=0.000 E(NOE )=41.472 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 134 ------ stepsize= 0.0000 ----------------------- | Etotal =-15199.466 grad(E)=0.569 E(BOND)=486.885 E(ANGL)=222.661 | | E(DIHE)=1954.975 E(IMPR)=51.608 E(VDW )=1353.884 E(ELEC)=-19313.170 | | E(HARM)=0.000 E(CDIH)=2.211 E(NCS )=0.000 E(NOE )=41.478 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 135 ------ stepsize= 0.0003 ----------------------- | Etotal =-15200.066 grad(E)=0.474 E(BOND)=487.208 E(ANGL)=222.378 | | E(DIHE)=1955.006 E(IMPR)=51.646 E(VDW )=1354.822 E(ELEC)=-19314.911 | | E(HARM)=0.000 E(CDIH)=2.275 E(NCS )=0.000 E(NOE )=41.509 | | 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= 136 ------ stepsize= 0.0000 ----------------------- | Etotal =-15200.081 grad(E)=0.552 E(BOND)=487.295 E(ANGL)=222.343 | | E(DIHE)=1955.015 E(IMPR)=51.698 E(VDW )=1354.997 E(ELEC)=-19315.233 | | E(HARM)=0.000 E(CDIH)=2.288 E(NCS )=0.000 E(NOE )=41.515 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 137 ------ stepsize= 0.0003 ----------------------- | Etotal =-15200.509 grad(E)=0.806 E(BOND)=487.605 E(ANGL)=222.307 | | E(DIHE)=1955.029 E(IMPR)=51.744 E(VDW )=1356.121 E(ELEC)=-19317.109 | | E(HARM)=0.000 E(CDIH)=2.302 E(NCS )=0.000 E(NOE )=41.493 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 138 ------ stepsize= -0.0001 ----------------------- | Etotal =-15200.541 grad(E)=0.626 E(BOND)=487.512 E(ANGL)=222.298 | | E(DIHE)=1955.025 E(IMPR)=51.662 E(VDW )=1355.883 E(ELEC)=-19316.717 | | E(HARM)=0.000 E(CDIH)=2.298 E(NCS )=0.000 E(NOE )=41.497 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 139 ------ stepsize= 0.0002 ----------------------- | Etotal =-15201.015 grad(E)=0.512 E(BOND)=487.685 E(ANGL)=222.286 | | E(DIHE)=1955.078 E(IMPR)=51.516 E(VDW )=1356.797 E(ELEC)=-19318.104 | | E(HARM)=0.000 E(CDIH)=2.275 E(NCS )=0.000 E(NOE )=41.453 | | 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= 140 ------ stepsize= 0.0000 ----------------------- | Etotal =-15201.015 grad(E)=0.528 E(BOND)=487.693 E(ANGL)=222.288 | | E(DIHE)=1955.080 E(IMPR)=51.520 E(VDW )=1356.826 E(ELEC)=-19318.147 | | E(HARM)=0.000 E(CDIH)=2.274 E(NCS )=0.000 E(NOE )=41.452 | | 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= 141 ------ stepsize= 0.0002 ----------------------- | Etotal =-15201.513 grad(E)=0.376 E(BOND)=487.662 E(ANGL)=222.314 | | E(DIHE)=1955.061 E(IMPR)=51.458 E(VDW )=1357.479 E(ELEC)=-19319.153 | | E(HARM)=0.000 E(CDIH)=2.258 E(NCS )=0.000 E(NOE )=41.408 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 142 ------ stepsize= 0.0002 ----------------------- | Etotal =-15201.656 grad(E)=0.534 E(BOND)=487.735 E(ANGL)=222.404 | | E(DIHE)=1955.049 E(IMPR)=51.515 E(VDW )=1358.069 E(ELEC)=-19320.048 | | E(HARM)=0.000 E(CDIH)=2.248 E(NCS )=0.000 E(NOE )=41.371 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 143 ------ stepsize= 0.0004 ----------------------- | Etotal =-15202.024 grad(E)=0.871 E(BOND)=487.456 E(ANGL)=222.759 | | E(DIHE)=1954.876 E(IMPR)=51.830 E(VDW )=1359.213 E(ELEC)=-19321.757 | | E(HARM)=0.000 E(CDIH)=2.307 E(NCS )=0.000 E(NOE )=41.291 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 144 ------ stepsize= -0.0001 ----------------------- | Etotal =-15202.105 grad(E)=0.590 E(BOND)=487.502 E(ANGL)=222.629 | | E(DIHE)=1954.926 E(IMPR)=51.614 E(VDW )=1358.869 E(ELEC)=-19321.250 | | E(HARM)=0.000 E(CDIH)=2.289 E(NCS )=0.000 E(NOE )=41.314 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 145 ------ stepsize= 0.0002 ----------------------- | Etotal =-15202.603 grad(E)=0.461 E(BOND)=487.153 E(ANGL)=222.950 | | E(DIHE)=1954.944 E(IMPR)=51.477 E(VDW )=1359.640 E(ELEC)=-19322.328 | | E(HARM)=0.000 E(CDIH)=2.317 E(NCS )=0.000 E(NOE )=41.243 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 146 ------ stepsize= 0.0000 ----------------------- | Etotal =-15202.609 grad(E)=0.512 E(BOND)=487.126 E(ANGL)=222.998 | | E(DIHE)=1954.947 E(IMPR)=51.489 E(VDW )=1359.733 E(ELEC)=-19322.456 | | E(HARM)=0.000 E(CDIH)=2.321 E(NCS )=0.000 E(NOE )=41.234 | | 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= 147 ------ stepsize= 0.0002 ----------------------- | Etotal =-15203.051 grad(E)=0.463 E(BOND)=486.896 E(ANGL)=223.317 | | E(DIHE)=1955.007 E(IMPR)=51.446 E(VDW )=1360.286 E(ELEC)=-19323.439 | | E(HARM)=0.000 E(CDIH)=2.290 E(NCS )=0.000 E(NOE )=41.147 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 148 ------ stepsize= 0.0000 ----------------------- | Etotal =-15203.063 grad(E)=0.546 E(BOND)=486.869 E(ANGL)=223.392 | | E(DIHE)=1955.020 E(IMPR)=51.478 E(VDW )=1360.397 E(ELEC)=-19323.633 | | E(HARM)=0.000 E(CDIH)=2.284 E(NCS )=0.000 E(NOE )=41.130 | | 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= 149 ------ stepsize= 0.0003 ----------------------- | Etotal =-15203.425 grad(E)=0.640 E(BOND)=486.685 E(ANGL)=223.566 | | E(DIHE)=1955.127 E(IMPR)=51.433 E(VDW )=1361.094 E(ELEC)=-19324.602 | | E(HARM)=0.000 E(CDIH)=2.247 E(NCS )=0.000 E(NOE )=41.024 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 150 ------ stepsize= 0.0000 ----------------------- | Etotal =-15203.441 grad(E)=0.524 E(BOND)=486.700 E(ANGL)=223.526 | | E(DIHE)=1955.108 E(IMPR)=51.394 E(VDW )=1360.976 E(ELEC)=-19324.440 | | E(HARM)=0.000 E(CDIH)=2.253 E(NCS )=0.000 E(NOE )=41.042 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 151 ------ stepsize= 0.0002 ----------------------- | Etotal =-15203.893 grad(E)=0.372 E(BOND)=486.641 E(ANGL)=223.658 | | E(DIHE)=1955.082 E(IMPR)=51.230 E(VDW )=1361.510 E(ELEC)=-19325.276 | | E(HARM)=0.000 E(CDIH)=2.284 E(NCS )=0.000 E(NOE )=40.978 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 152 ------ stepsize= 0.0001 ----------------------- | Etotal =-15203.936 grad(E)=0.480 E(BOND)=486.657 E(ANGL)=223.739 | | E(DIHE)=1955.073 E(IMPR)=51.232 E(VDW )=1361.737 E(ELEC)=-19325.624 | | E(HARM)=0.000 E(CDIH)=2.298 E(NCS )=0.000 E(NOE )=40.952 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 153 ------ stepsize= 0.0003 ----------------------- | Etotal =-15204.433 grad(E)=0.399 E(BOND)=486.692 E(ANGL)=223.883 | | E(DIHE)=1955.141 E(IMPR)=51.233 E(VDW )=1362.291 E(ELEC)=-19326.893 | | E(HARM)=0.000 E(CDIH)=2.325 E(NCS )=0.000 E(NOE )=40.893 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 154 ------ stepsize= 0.0001 ----------------------- | Etotal =-15204.454 grad(E)=0.484 E(BOND)=486.736 E(ANGL)=223.941 | | E(DIHE)=1955.160 E(IMPR)=51.274 E(VDW )=1362.432 E(ELEC)=-19327.209 | | E(HARM)=0.000 E(CDIH)=2.333 E(NCS )=0.000 E(NOE )=40.879 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 155 ------ stepsize= 0.0004 ----------------------- | Etotal =-15204.718 grad(E)=0.886 E(BOND)=486.981 E(ANGL)=224.044 | | E(DIHE)=1955.235 E(IMPR)=51.625 E(VDW )=1363.135 E(ELEC)=-19328.810 | | E(HARM)=0.000 E(CDIH)=2.257 E(NCS )=0.000 E(NOE )=40.814 | | 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= 156 ------ stepsize= -0.0001 ----------------------- | Etotal =-15204.802 grad(E)=0.573 E(BOND)=486.869 E(ANGL)=223.991 | | E(DIHE)=1955.209 E(IMPR)=51.396 E(VDW )=1362.902 E(ELEC)=-19328.285 | | E(HARM)=0.000 E(CDIH)=2.281 E(NCS )=0.000 E(NOE )=40.835 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 157 ------ stepsize= 0.0002 ----------------------- | Etotal =-15205.208 grad(E)=0.398 E(BOND)=487.076 E(ANGL)=224.015 | | E(DIHE)=1955.211 E(IMPR)=51.461 E(VDW )=1363.334 E(ELEC)=-19329.343 | | E(HARM)=0.000 E(CDIH)=2.234 E(NCS )=0.000 E(NOE )=40.805 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 158 ------ stepsize= 0.0000 ----------------------- | Etotal =-15205.219 grad(E)=0.464 E(BOND)=487.136 E(ANGL)=224.031 | | E(DIHE)=1955.212 E(IMPR)=51.510 E(VDW )=1363.421 E(ELEC)=-19329.554 | | E(HARM)=0.000 E(CDIH)=2.225 E(NCS )=0.000 E(NOE )=40.799 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 159 ------ stepsize= 0.0002 ----------------------- | Etotal =-15205.603 grad(E)=0.351 E(BOND)=487.228 E(ANGL)=224.027 | | E(DIHE)=1955.158 E(IMPR)=51.476 E(VDW )=1363.656 E(ELEC)=-19330.221 | | E(HARM)=0.000 E(CDIH)=2.269 E(NCS )=0.000 E(NOE )=40.806 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 160 ------ stepsize= 0.0001 ----------------------- | Etotal =-15205.674 grad(E)=0.497 E(BOND)=487.337 E(ANGL)=224.056 | | E(DIHE)=1955.125 E(IMPR)=51.542 E(VDW )=1363.813 E(ELEC)=-19330.657 | | E(HARM)=0.000 E(CDIH)=2.299 E(NCS )=0.000 E(NOE )=40.811 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 161 ------ stepsize= 0.0003 ----------------------- | Etotal =-15206.031 grad(E)=0.609 E(BOND)=487.602 E(ANGL)=224.118 | | E(DIHE)=1955.041 E(IMPR)=51.366 E(VDW )=1364.137 E(ELEC)=-19331.523 | | E(HARM)=0.000 E(CDIH)=2.372 E(NCS )=0.000 E(NOE )=40.855 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 162 ------ stepsize= -0.0001 ----------------------- | Etotal =-15206.048 grad(E)=0.495 E(BOND)=487.537 E(ANGL)=224.096 | | E(DIHE)=1955.055 E(IMPR)=51.350 E(VDW )=1364.079 E(ELEC)=-19331.371 | | E(HARM)=0.000 E(CDIH)=2.359 E(NCS )=0.000 E(NOE )=40.847 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 163 ------ stepsize= 0.0002 ----------------------- | Etotal =-15206.433 grad(E)=0.436 E(BOND)=487.682 E(ANGL)=223.977 | | E(DIHE)=1955.080 E(IMPR)=51.168 E(VDW )=1364.320 E(ELEC)=-19331.884 | | E(HARM)=0.000 E(CDIH)=2.323 E(NCS )=0.000 E(NOE )=40.901 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 164 ------ stepsize= 0.0000 ----------------------- | Etotal =-15206.433 grad(E)=0.449 E(BOND)=487.689 E(ANGL)=223.975 | | E(DIHE)=1955.081 E(IMPR)=51.169 E(VDW )=1364.328 E(ELEC)=-19331.900 | | E(HARM)=0.000 E(CDIH)=2.322 E(NCS )=0.000 E(NOE )=40.902 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 165 ------ stepsize= 0.0003 ----------------------- | Etotal =-15206.833 grad(E)=0.357 E(BOND)=487.662 E(ANGL)=223.722 | | E(DIHE)=1955.057 E(IMPR)=51.210 E(VDW )=1364.497 E(ELEC)=-19332.213 | | E(HARM)=0.000 E(CDIH)=2.258 E(NCS )=0.000 E(NOE )=40.973 | | 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= 166 ------ stepsize= 0.0001 ----------------------- | Etotal =-15206.862 grad(E)=0.456 E(BOND)=487.687 E(ANGL)=223.654 | | E(DIHE)=1955.051 E(IMPR)=51.274 E(VDW )=1364.559 E(ELEC)=-19332.322 | | E(HARM)=0.000 E(CDIH)=2.236 E(NCS )=0.000 E(NOE )=40.999 | | 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= 167 ------ stepsize= 0.0003 ----------------------- | Etotal =-15207.146 grad(E)=0.731 E(BOND)=487.396 E(ANGL)=223.420 | | E(DIHE)=1955.030 E(IMPR)=51.415 E(VDW )=1364.799 E(ELEC)=-19332.656 | | E(HARM)=0.000 E(CDIH)=2.306 E(NCS )=0.000 E(NOE )=41.145 | | 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= 168 ------ stepsize= -0.0001 ----------------------- | Etotal =-15207.183 grad(E)=0.535 E(BOND)=487.447 E(ANGL)=223.465 | | E(DIHE)=1955.034 E(IMPR)=51.311 E(VDW )=1364.737 E(ELEC)=-19332.573 | | E(HARM)=0.000 E(CDIH)=2.288 E(NCS )=0.000 E(NOE )=41.108 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 169 ------ stepsize= 0.0002 ----------------------- | Etotal =-15207.519 grad(E)=0.401 E(BOND)=487.142 E(ANGL)=223.369 | | E(DIHE)=1955.031 E(IMPR)=51.194 E(VDW )=1364.913 E(ELEC)=-19332.767 | | E(HARM)=0.000 E(CDIH)=2.370 E(NCS )=0.000 E(NOE )=41.229 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 170 ------ stepsize= 0.0000 ----------------------- | Etotal =-15207.520 grad(E)=0.420 E(BOND)=487.131 E(ANGL)=223.366 | | E(DIHE)=1955.031 E(IMPR)=51.197 E(VDW )=1364.922 E(ELEC)=-19332.776 | | E(HARM)=0.000 E(CDIH)=2.374 E(NCS )=0.000 E(NOE )=41.235 | | 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= 171 ------ stepsize= 0.0002 ----------------------- | Etotal =-15207.826 grad(E)=0.302 E(BOND)=486.980 E(ANGL)=223.354 | | E(DIHE)=1955.048 E(IMPR)=51.098 E(VDW )=1364.994 E(ELEC)=-19332.976 | | E(HARM)=0.000 E(CDIH)=2.372 E(NCS )=0.000 E(NOE )=41.304 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 172 ------ stepsize= 0.0002 ----------------------- | Etotal =-15207.919 grad(E)=0.431 E(BOND)=486.901 E(ANGL)=223.380 | | E(DIHE)=1955.068 E(IMPR)=51.088 E(VDW )=1365.064 E(ELEC)=-19333.160 | | E(HARM)=0.000 E(CDIH)=2.371 E(NCS )=0.000 E(NOE )=41.369 | | 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= 173 ------ stepsize= 0.0004 ----------------------- | Etotal =-15208.172 grad(E)=0.673 E(BOND)=487.058 E(ANGL)=223.369 | | E(DIHE)=1954.982 E(IMPR)=51.191 E(VDW )=1365.125 E(ELEC)=-19333.679 | | E(HARM)=0.000 E(CDIH)=2.334 E(NCS )=0.000 E(NOE )=41.446 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 174 ------ stepsize= -0.0001 ----------------------- | Etotal =-15208.212 grad(E)=0.479 E(BOND)=486.995 E(ANGL)=223.358 | | E(DIHE)=1955.004 E(IMPR)=51.095 E(VDW )=1365.108 E(ELEC)=-19333.540 | | E(HARM)=0.000 E(CDIH)=2.344 E(NCS )=0.000 E(NOE )=41.425 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 175 ------ stepsize= 0.0002 ----------------------- | Etotal =-15208.552 grad(E)=0.367 E(BOND)=487.177 E(ANGL)=223.201 | | E(DIHE)=1955.005 E(IMPR)=50.992 E(VDW )=1365.140 E(ELEC)=-19333.876 | | E(HARM)=0.000 E(CDIH)=2.350 E(NCS )=0.000 E(NOE )=41.458 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 176 ------ stepsize= 0.0000 ----------------------- | Etotal =-15208.562 grad(E)=0.430 E(BOND)=487.228 E(ANGL)=223.179 | | E(DIHE)=1955.006 E(IMPR)=51.003 E(VDW )=1365.148 E(ELEC)=-19333.942 | | E(HARM)=0.000 E(CDIH)=2.351 E(NCS )=0.000 E(NOE )=41.465 | | 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= 177 ------ stepsize= 0.0003 ----------------------- | Etotal =-15208.887 grad(E)=0.401 E(BOND)=487.360 E(ANGL)=222.940 | | E(DIHE)=1955.027 E(IMPR)=50.985 E(VDW )=1365.132 E(ELEC)=-19334.219 | | E(HARM)=0.000 E(CDIH)=2.398 E(NCS )=0.000 E(NOE )=41.489 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 178 ------ stepsize= 0.0001 ----------------------- | Etotal =-15208.897 grad(E)=0.473 E(BOND)=487.402 E(ANGL)=222.902 | | E(DIHE)=1955.033 E(IMPR)=51.009 E(VDW )=1365.130 E(ELEC)=-19334.275 | | E(HARM)=0.000 E(CDIH)=2.408 E(NCS )=0.000 E(NOE )=41.495 | | 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= 179 ------ stepsize= 0.0002 ----------------------- | Etotal =-15209.157 grad(E)=0.546 E(BOND)=487.580 E(ANGL)=222.494 | | E(DIHE)=1955.145 E(IMPR)=51.082 E(VDW )=1365.120 E(ELEC)=-19334.477 | | E(HARM)=0.000 E(CDIH)=2.397 E(NCS )=0.000 E(NOE )=41.502 | | 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= 180 ------ stepsize= 0.0000 ----------------------- | Etotal =-15209.171 grad(E)=0.437 E(BOND)=487.536 E(ANGL)=222.560 | | E(DIHE)=1955.124 E(IMPR)=51.030 E(VDW )=1365.121 E(ELEC)=-19334.441 | | E(HARM)=0.000 E(CDIH)=2.399 E(NCS )=0.000 E(NOE )=41.501 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 181 ------ stepsize= 0.0002 ----------------------- | Etotal =-15209.479 grad(E)=0.311 E(BOND)=487.735 E(ANGL)=222.404 | | E(DIHE)=1955.150 E(IMPR)=51.040 E(VDW )=1365.078 E(ELEC)=-19334.717 | | E(HARM)=0.000 E(CDIH)=2.351 E(NCS )=0.000 E(NOE )=41.480 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 182 ------ stepsize= 0.0001 ----------------------- | Etotal =-15209.522 grad(E)=0.412 E(BOND)=487.879 E(ANGL)=222.343 | | E(DIHE)=1955.166 E(IMPR)=51.101 E(VDW )=1365.056 E(ELEC)=-19334.865 | | E(HARM)=0.000 E(CDIH)=2.327 E(NCS )=0.000 E(NOE )=41.470 | | 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= 183 ------ stepsize= 0.0003 ----------------------- | Etotal =-15209.877 grad(E)=0.366 E(BOND)=488.082 E(ANGL)=222.374 | | E(DIHE)=1955.179 E(IMPR)=51.013 E(VDW )=1364.872 E(ELEC)=-19335.162 | | E(HARM)=0.000 E(CDIH)=2.355 E(NCS )=0.000 E(NOE )=41.410 | | 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= 184 ------ stepsize= 0.0000 ----------------------- | Etotal =-15209.882 grad(E)=0.411 E(BOND)=488.122 E(ANGL)=222.386 | | E(DIHE)=1955.181 E(IMPR)=51.020 E(VDW )=1364.848 E(ELEC)=-19335.201 | | E(HARM)=0.000 E(CDIH)=2.360 E(NCS )=0.000 E(NOE )=41.402 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 185 ------ stepsize= 0.0003 ----------------------- | Etotal =-15210.138 grad(E)=0.605 E(BOND)=488.085 E(ANGL)=222.587 | | E(DIHE)=1955.156 E(IMPR)=50.983 E(VDW )=1364.594 E(ELEC)=-19335.315 | | E(HARM)=0.000 E(CDIH)=2.446 E(NCS )=0.000 E(NOE )=41.326 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 186 ------ stepsize= -0.0001 ----------------------- | Etotal =-15210.160 grad(E)=0.464 E(BOND)=488.075 E(ANGL)=222.532 | | E(DIHE)=1955.161 E(IMPR)=50.945 E(VDW )=1364.649 E(ELEC)=-19335.291 | | E(HARM)=0.000 E(CDIH)=2.427 E(NCS )=0.000 E(NOE )=41.343 | | 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= 187 ------ stepsize= 0.0002 ----------------------- | Etotal =-15210.410 grad(E)=0.433 E(BOND)=487.950 E(ANGL)=222.737 | | E(DIHE)=1955.129 E(IMPR)=50.883 E(VDW )=1364.455 E(ELEC)=-19335.289 | | E(HARM)=0.000 E(CDIH)=2.442 E(NCS )=0.000 E(NOE )=41.283 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 188 ------ stepsize= 0.0000 ----------------------- | Etotal =-15210.412 grad(E)=0.392 E(BOND)=487.956 E(ANGL)=222.714 | | E(DIHE)=1955.132 E(IMPR)=50.873 E(VDW )=1364.472 E(ELEC)=-19335.289 | | E(HARM)=0.000 E(CDIH)=2.440 E(NCS )=0.000 E(NOE )=41.289 | | 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= 189 ------ stepsize= 0.0002 ----------------------- | Etotal =-15210.663 grad(E)=0.319 E(BOND)=487.761 E(ANGL)=222.672 | | E(DIHE)=1955.187 E(IMPR)=50.925 E(VDW )=1364.353 E(ELEC)=-19335.194 | | E(HARM)=0.000 E(CDIH)=2.383 E(NCS )=0.000 E(NOE )=41.250 | | 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= 190 ------ stepsize= 0.0001 ----------------------- | Etotal =-15210.704 grad(E)=0.451 E(BOND)=487.674 E(ANGL)=222.665 | | E(DIHE)=1955.221 E(IMPR)=51.011 E(VDW )=1364.283 E(ELEC)=-19335.135 | | E(HARM)=0.000 E(CDIH)=2.349 E(NCS )=0.000 E(NOE )=41.227 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 191 ------ stepsize= 0.0002 ----------------------- | Etotal =-15210.930 grad(E)=0.486 E(BOND)=487.420 E(ANGL)=222.633 | | E(DIHE)=1955.285 E(IMPR)=51.195 E(VDW )=1364.074 E(ELEC)=-19335.032 | | E(HARM)=0.000 E(CDIH)=2.324 E(NCS )=0.000 E(NOE )=41.171 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 192 ------ stepsize= 0.0000 ----------------------- | Etotal =-15210.942 grad(E)=0.391 E(BOND)=487.457 E(ANGL)=222.632 | | E(DIHE)=1955.273 E(IMPR)=51.127 E(VDW )=1364.111 E(ELEC)=-19335.051 | | E(HARM)=0.000 E(CDIH)=2.328 E(NCS )=0.000 E(NOE )=41.181 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 193 ------ stepsize= 0.0002 ----------------------- | Etotal =-15211.198 grad(E)=0.277 E(BOND)=487.260 E(ANGL)=222.616 | | E(DIHE)=1955.334 E(IMPR)=51.088 E(VDW )=1363.992 E(ELEC)=-19335.033 | | E(HARM)=0.000 E(CDIH)=2.392 E(NCS )=0.000 E(NOE )=41.153 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 194 ------ stepsize= 0.0001 ----------------------- | Etotal =-15211.254 grad(E)=0.380 E(BOND)=487.157 E(ANGL)=222.630 | | E(DIHE)=1955.382 E(IMPR)=51.115 E(VDW )=1363.907 E(ELEC)=-19335.018 | | E(HARM)=0.000 E(CDIH)=2.440 E(NCS )=0.000 E(NOE )=41.134 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 195 ------ stepsize= 0.0003 ----------------------- | Etotal =-15211.581 grad(E)=0.336 E(BOND)=487.027 E(ANGL)=222.702 | | E(DIHE)=1955.473 E(IMPR)=50.995 E(VDW )=1363.734 E(ELEC)=-19335.053 | | E(HARM)=0.000 E(CDIH)=2.439 E(NCS )=0.000 E(NOE )=41.101 | | 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= 196 ------ stepsize= 0.0000 ----------------------- | Etotal =-15211.586 grad(E)=0.375 E(BOND)=487.022 E(ANGL)=222.719 | | E(DIHE)=1955.486 E(IMPR)=50.995 E(VDW )=1363.713 E(ELEC)=-19335.057 | | E(HARM)=0.000 E(CDIH)=2.439 E(NCS )=0.000 E(NOE )=41.097 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 197 ------ stepsize= 0.0004 ----------------------- | Etotal =-15211.883 grad(E)=0.461 E(BOND)=487.149 E(ANGL)=222.607 | | E(DIHE)=1955.575 E(IMPR)=51.004 E(VDW )=1363.546 E(ELEC)=-19335.172 | | E(HARM)=0.000 E(CDIH)=2.332 E(NCS )=0.000 E(NOE )=41.076 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 198 ------ stepsize= 0.0000 ----------------------- | Etotal =-15211.884 grad(E)=0.432 E(BOND)=487.135 E(ANGL)=222.610 | | E(DIHE)=1955.569 E(IMPR)=50.995 E(VDW )=1363.557 E(ELEC)=-19335.165 | | E(HARM)=0.000 E(CDIH)=2.338 E(NCS )=0.000 E(NOE )=41.077 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 199 ------ stepsize= 0.0003 ----------------------- | Etotal =-15212.077 grad(E)=0.579 E(BOND)=487.292 E(ANGL)=222.310 | | E(DIHE)=1955.685 E(IMPR)=51.049 E(VDW )=1363.443 E(ELEC)=-19335.256 | | E(HARM)=0.000 E(CDIH)=2.325 E(NCS )=0.000 E(NOE )=41.076 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 200 ------ stepsize= -0.0001 ----------------------- | Etotal =-15212.105 grad(E)=0.412 E(BOND)=487.237 E(ANGL)=222.380 | | E(DIHE)=1955.654 E(IMPR)=50.981 E(VDW )=1363.472 E(ELEC)=-19335.233 | | E(HARM)=0.000 E(CDIH)=2.328 E(NCS )=0.000 E(NOE )=41.076 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- 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. = 0.022, #(violat.> 0.5)= 0 of 1732 NOEs NOEPRI: RMS diff. class NIL = 0.022, #(viol.> 0.5)= 0 of 1732 NOEs X-PLOR> evaluate ($v_noe = $violations) EVALUATE: symbol $V_NOE set to 0.000000E+00 (real) X-PLOR> print threshold=0.5 noe NOEPRI: RMS diff. = 0.022, #(violat.> 0.5)= 0 of 1732 NOEs NOEPRI: RMS diff. class NIL = 0.022, #(viol.> 0.5)= 0 of 1732 NOEs X-PLOR> evaluate ($v_noe_0.5 = $violations) EVALUATE: symbol $V_NOE_0.5 set to 0.000000E+00 (real) X-PLOR> print threshold=0.4 noe NOEPRI: RMS diff. = 0.022, #(violat.> 0.4)= 0 of 1732 NOEs NOEPRI: RMS diff. class NIL = 0.022, #(viol.> 0.4)= 0 of 1732 NOEs X-PLOR> evaluate ($v_noe_0.4 = $violations) EVALUATE: symbol $V_NOE_0.4 set to 0.000000E+00 (real) X-PLOR> print threshold=0.3 noe NOEPRI: RMS diff. = 0.022, #(violat.> 0.3)= 0 of 1732 NOEs NOEPRI: RMS diff. class NIL = 0.022, #(viol.> 0.3)= 0 of 1732 NOEs X-PLOR> evaluate ($v_noe_0.3 = $violations) EVALUATE: symbol $V_NOE_0.3 set to 0.000000E+00 (real) X-PLOR> print threshold=0.2 noe ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +++++++++++++++++++++++++++++++ CLASS NIL +++++++++++++++++++++++++++++++++++ for this class: SCALe= 50.000 AVERage=sum POTEntial=soft-square SQCOnstant= 1.000 SQEXponent= 2 SQOFfsets(+/-)= 0.000 0.000 SOEXponent= 1 RSWItch= 1.000 ASYMptote= 2.000 ========== spectrum 1 restraint 122 ========== set-i-atoms 56 GLN HN set-j-atoms 56 GLN HB1 R= 3.818 NOE= 0.00 (- 0.00/+ 3.58) Delta= -0.238 E(NOE)= 2.830 ========== spectrum 1 restraint 824 ========== set-i-atoms 61 LEU HA set-j-atoms 62 THR HN R= 3.191 NOE= 0.00 (- 0.00/+ 2.96) Delta= -0.231 E(NOE)= 2.672 NOEPRI: RMS diff. = 0.022, #(violat.> 0.2)= 2 of 1732 NOEs NOEPRI: RMS diff. class NIL = 0.022, #(viol.> 0.2)= 2 of 1732 NOEs X-PLOR> evaluate ($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 6 ========== set-i-atoms 67 SER HB1 set-j-atoms 68 LEU HN R= 3.467 NOE= 0.00 (- 0.00/+ 3.36) Delta= -0.107 E(NOE)= 0.575 ========== spectrum 1 restraint 24 ========== set-i-atoms 11 THR HB set-j-atoms 12 ASN HN R= 3.084 NOE= 0.00 (- 0.00/+ 2.90) Delta= -0.184 E(NOE)= 1.685 ========== spectrum 1 restraint 40 ========== set-i-atoms 20 LYS HN set-j-atoms 20 LYS HB1 R= 3.679 NOE= 0.00 (- 0.00/+ 3.48) Delta= -0.199 E(NOE)= 1.973 ========== spectrum 1 restraint 57 ========== set-i-atoms 28 LEU HB2 set-j-atoms 29 ASN HN R= 3.663 NOE= 0.00 (- 0.00/+ 3.55) Delta= -0.113 E(NOE)= 0.633 ========== spectrum 1 restraint 70 ========== set-i-atoms 32 LYS HA set-j-atoms 35 LEU HB1 R= 3.816 NOE= 0.00 (- 0.00/+ 3.67) Delta= -0.146 E(NOE)= 1.068 ========== spectrum 1 restraint 91 ========== set-i-atoms 45 SER HN set-j-atoms 45 SER HB1 R= 3.419 NOE= 0.00 (- 0.00/+ 3.27) Delta= -0.149 E(NOE)= 1.104 ========== spectrum 1 restraint 118 ========== set-i-atoms 55 ASP HN set-j-atoms 55 ASP HA R= 2.807 NOE= 0.00 (- 0.00/+ 2.68) Delta= -0.127 E(NOE)= 0.802 ========== spectrum 1 restraint 122 ========== set-i-atoms 56 GLN HN set-j-atoms 56 GLN HB1 R= 3.818 NOE= 0.00 (- 0.00/+ 3.58) Delta= -0.238 E(NOE)= 2.830 ========== spectrum 1 restraint 134 ========== set-i-atoms 27 SER HA set-j-atoms 64 GLY HA1 R= 4.678 NOE= 0.00 (- 0.00/+ 4.57) Delta= -0.108 E(NOE)= 0.585 ========== spectrum 1 restraint 150 ========== set-i-atoms 75 ASP HB2 set-j-atoms 76 GLY HN R= 3.805 NOE= 0.00 (- 0.00/+ 3.64) Delta= -0.165 E(NOE)= 1.359 ========== spectrum 1 restraint 166 ========== set-i-atoms 83 ASP HN set-j-atoms 83 ASP HB2 R= 3.444 NOE= 0.00 (- 0.00/+ 3.27) Delta= -0.174 E(NOE)= 1.513 ========== spectrum 1 restraint 177 ========== set-i-atoms 52 ASP HB1 set-j-atoms 53 GLY HN R= 3.359 NOE= 0.00 (- 0.00/+ 3.24) Delta= -0.119 E(NOE)= 0.711 ========== spectrum 1 restraint 192 ========== set-i-atoms 33 LYS HA set-j-atoms 36 GLU HB1 R= 3.553 NOE= 0.00 (- 0.00/+ 3.45) Delta= -0.103 E(NOE)= 0.531 ========== spectrum 1 restraint 309 ========== set-i-atoms 33 LYS HA set-j-atoms 33 LYS HD2 R= 4.421 NOE= 0.00 (- 0.00/+ 4.29) Delta= -0.131 E(NOE)= 0.861 ========== spectrum 1 restraint 420 ========== set-i-atoms 33 LYS HN set-j-atoms 33 LYS HD1 R= 5.506 NOE= 0.00 (- 0.00/+ 5.38) Delta= -0.126 E(NOE)= 0.795 ========== spectrum 1 restraint 424 ========== set-i-atoms 33 LYS HA set-j-atoms 33 LYS HD1 R= 4.423 NOE= 0.00 (- 0.00/+ 4.29) Delta= -0.133 E(NOE)= 0.890 ========== spectrum 1 restraint 682 ========== set-i-atoms 3 GLU HN set-j-atoms 4 VAL HA R= 4.902 NOE= 0.00 (- 0.00/+ 4.76) Delta= -0.142 E(NOE)= 1.011 ========== spectrum 1 restraint 688 ========== set-i-atoms 6 ASP HB2 set-j-atoms 7 LEU HN R= 4.146 NOE= 0.00 (- 0.00/+ 4.04) Delta= -0.106 E(NOE)= 0.560 ========== spectrum 1 restraint 712 ========== set-i-atoms 36 GLU HN set-j-atoms 36 GLU HB1 R= 3.462 NOE= 0.00 (- 0.00/+ 3.36) Delta= -0.102 E(NOE)= 0.522 ========== spectrum 1 restraint 723 ========== set-i-atoms 11 THR HA set-j-atoms 13 ALA HN R= 4.107 NOE= 0.00 (- 0.00/+ 3.98) Delta= -0.127 E(NOE)= 0.812 ========== spectrum 1 restraint 760 ========== set-i-atoms 52 ASP HN set-j-atoms 52 ASP HB2 R= 3.586 NOE= 0.00 (- 0.00/+ 3.42) Delta= -0.166 E(NOE)= 1.371 ========== spectrum 1 restraint 795 ========== set-i-atoms 55 ASP HB2 set-j-atoms 56 GLN HN R= 4.145 NOE= 0.00 (- 0.00/+ 3.95) Delta= -0.195 E(NOE)= 1.905 ========== spectrum 1 restraint 824 ========== set-i-atoms 61 LEU HA set-j-atoms 62 THR HN R= 3.191 NOE= 0.00 (- 0.00/+ 2.96) Delta= -0.231 E(NOE)= 2.672 ========== spectrum 1 restraint 840 ========== set-i-atoms 85 THR HA set-j-atoms 87 GLY HN R= 3.879 NOE= 0.00 (- 0.00/+ 3.76) Delta= -0.119 E(NOE)= 0.712 ========== spectrum 1 restraint 882 ========== set-i-atoms 67 SER HN set-j-atoms 69 LYS HN R= 4.633 NOE= 0.00 (- 0.00/+ 4.51) Delta= -0.123 E(NOE)= 0.754 ========== spectrum 1 restraint 1085 ========== set-i-atoms 10 THR HG21 10 THR HG22 10 THR HG23 set-j-atoms 12 ASN HN R= 6.679 NOE= 0.00 (- 0.00/+ 6.53) Delta= -0.149 E(NOE)= 1.106 ========== spectrum 1 restraint 1126 ========== set-i-atoms 13 ALA HB1 13 ALA HB2 13 ALA HB3 set-j-atoms 88 ASN HD22 R= 6.677 NOE= 0.00 (- 0.00/+ 6.53) Delta= -0.147 E(NOE)= 1.075 ========== spectrum 1 restraint 1166 ========== set-i-atoms 49 GLN HA set-j-atoms 80 HIS HD2 R= 5.059 NOE= 0.00 (- 0.00/+ 4.94) Delta= -0.119 E(NOE)= 0.704 NOEPRI: RMS diff. = 0.022, #(violat.> 0.1)= 28 of 1732 NOEs NOEPRI: RMS diff. class NIL = 0.022, #(viol.> 0.1)= 28 of 1732 NOEs X-PLOR> evaluate ($v_noe_0.1 = $violations) EVALUATE: symbol $V_NOE_0.1 set to 28.0000 (real) X-PLOR> evaluate ($rms_noe = $result) EVALUATE: symbol $RMS_NOE set to 0.217789E-01 (real) X-PLOR> X-PLOR> print threshold=$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= 0.579 X-PLOR> evaluate ($rms_cdih=$result) EVALUATE: symbol $RMS_CDIH set to 0.578944 (real) X-PLOR> evaluate ($v_cdih = $violations) EVALUATE: symbol $V_CDIH set to 0.000000E+00 (real) X-PLOR> X-PLOR> coupl print thres = $accept.coup class c1 end The following couplings have delta J greater than the cutoff: (calculated J) (observed J) (delta J) RMS diff. = 0.000, #(violat.> 1.00)= 0. of 0 J-couplings X-PLOR> evaluate ($rms_coup = $result) EVALUATE: symbol $RMS_COUP set to 0.000000E+00 (real) X-PLOR> evaluate ($v_coup = $violations) EVALUATE: symbol $V_COUP set to 0.000000E+00 (real) X-PLOR> X-PLOR> sani print threshold = $accept.sani class rdc1 end The following anisotropies have delta SANI greater than the cutoff: (calc Anis) (obs Anis) (delta Anis) X-PLOR> evaluate ($rms_sani = $result) EVALUATE: symbol $RMS_SANI set to 0.000000E+00 (real) X-PLOR> evaluate ($v_sani = $violations) EVALUATE: symbol $V_SANI set to 0.000000E+00 (real) X-PLOR> X-PLOR> vean print threshold = $accept.vean class vea1 end The following vectorangles have delta greater than the cutoff: (calculated)(observed borderA borderB borderC borderD)(delta) RMS diff. = 0.000, #(violat.> 5.00)= 0. of 0 vectorangles X-PLOR> evaluate( $rms_vean = $result) EVALUATE: symbol $RMS_VEAN set to 0.000000E+00 (real) X-PLOR> evaluate( $v_vean = $violations) EVALUATE: symbol $V_VEAN set to 0.000000E+00 (real) X-PLOR> X-PLOR> print thres=0.05 bonds (atom-i |atom-j ) dist. equil. delta energy const. ( 6 C | 7 N ) 1.274 1.329 -0.055 0.759 250.000 ( 8 C | 9 N ) 1.271 1.329 -0.058 0.854 250.000 ( 9 C | 10 N ) 1.279 1.329 -0.050 0.632 250.000 ( 11 C | 12 N ) 1.259 1.329 -0.070 1.212 250.000 ( 32 C | 32 O ) 1.175 1.231 -0.056 0.772 250.000 ( 33 CA | 33 CB ) 1.472 1.530 -0.058 0.850 250.000 ( 33 CB | 33 CG ) 1.463 1.520 -0.057 0.800 250.000 ( 33 CG | 33 CD ) 1.468 1.520 -0.052 0.679 250.000 ( 62 CA | 62 CB ) 1.602 1.540 0.062 0.970 250.000 ( 75 C | 76 N ) 1.272 1.329 -0.057 0.817 250.000 ( 83 N | 83 CA ) 1.407 1.458 -0.051 0.641 250.000 (atom-i |atom-j ) dist. equil. delta energy const. Number of violations greater 0.050: 11 RMS deviation= 0.019 X-PLOR> evaluate ($rms_bonds=$result) EVALUATE: symbol $RMS_BONDS set to 0.191442E-01 (real) X-PLOR> evaluate ($v_bonds = $violations) EVALUATE: symbol $V_BONDS set to 11.0000 (real) X-PLOR> print thres=5. angles (atom-i |atom-j |atom-k ) angle equil. delta energy const. ( 2 N | 2 CA | 2 C ) 105.882 111.140 -5.258 2.105 250.000 ( 11 CA | 11 CB | 11 HB ) 103.002 108.278 -5.275 0.424 50.000 ( 11 HB | 11 CB | 11 OG1 ) 114.883 108.693 6.190 0.584 50.000 ( 11 C | 12 N | 12 CA ) 128.562 121.654 6.908 3.634 250.000 ( 11 C | 12 N | 12 HN ) 109.578 119.249 -9.671 1.424 50.000 ( 29 HA | 29 CA | 29 C ) 103.566 108.991 -5.425 0.448 50.000 ( 33 N | 33 CA | 33 HA ) 113.724 108.051 5.673 0.490 50.000 ( 33 CG | 33 CD | 33 HD1 ) 101.925 108.724 -6.798 0.704 50.000 ( 35 CA | 35 CB | 35 HB1 ) 114.458 109.283 5.175 0.408 50.000 ( 35 CA | 35 CB | 35 HB2 ) 103.344 109.283 -5.939 0.537 50.000 ( 45 HN | 45 N | 45 CA ) 113.183 119.237 -6.054 0.558 50.000 ( 47 HH11| 47 NH1 | 47 HH12) 114.919 120.002 -5.083 0.394 50.000 ( 55 CA | 55 CB | 55 HB2 ) 102.245 109.283 -7.039 0.755 50.000 ( 56 CA | 56 CB | 56 HB1 ) 101.542 109.283 -7.742 0.913 50.000 ( 58 CB | 58 CG | 58 CD ) 116.400 111.312 5.088 1.971 250.000 ( 61 HA | 61 CA | 61 C ) 97.617 108.991 -11.374 1.971 50.000 ( 62 N | 62 CA | 62 HA ) 101.171 108.051 -6.880 0.721 50.000 ( 62 N | 62 CA | 62 CB ) 117.018 111.488 5.531 2.330 250.000 ( 62 HA | 62 CA | 62 C ) 102.266 108.991 -6.726 0.689 50.000 ( 62 CB | 62 OG1 | 62 HG1 ) 102.987 109.500 -6.513 0.646 50.000 ( 61 C | 62 N | 62 CA ) 127.381 121.654 5.727 2.498 250.000 ( 61 C | 62 N | 62 HN ) 109.815 119.249 -9.434 1.356 50.000 ( 64 N | 64 CA | 64 HA1 ) 114.146 108.851 5.295 0.427 50.000 ( 67 HN | 67 N | 67 CA ) 113.603 119.237 -5.634 0.483 50.000 ( 66 C | 67 N | 67 HN ) 124.253 119.249 5.004 0.381 50.000 ( 74 HH11| 74 NH1 | 74 HH12) 114.655 120.002 -5.347 0.435 50.000 ( 74 HH21| 74 NH2 | 74 HH22) 114.955 120.002 -5.047 0.388 50.000 ( 76 HN | 76 N | 76 CA ) 126.001 119.730 6.271 0.599 50.000 ( 75 C | 76 N | 76 HN ) 111.894 119.249 -7.355 0.824 50.000 ( 80 HE2 | 80 NE2 | 80 CE1 ) 119.260 125.190 -5.929 0.535 50.000 ( 83 HN | 83 N | 83 CA ) 112.479 119.237 -6.757 0.695 50.000 ( 82 C | 83 N | 83 HN ) 124.669 119.249 5.420 0.447 50.000 (atom-i |atom-j |atom-k ) angle equil. delta energy const. Number of violations greater 5.000: 32 RMS deviation= 1.266 X-PLOR> evaluate ($rms_angles=$result) EVALUATE: symbol $RMS_ANGLES set to 1.26631 (real) X-PLOR> evaluate ($v_angles = $violations) EVALUATE: symbol $V_ANGLES set to 32.0000 (real) X-PLOR> print thres=5. impropers (atom-i |atom-j |atom-k |atom-L ) angle equil. delta energy const. period ( 1 CA | 1 C | 2 N | 2 CA ) 171.003 180.000 8.997 2.466 100.000 0 ( 2 CA | 2 C | 3 N | 3 CA ) -168.030 180.000 -11.970 4.365 100.000 0 ( 5 CA | 5 C | 6 N | 6 CA ) 170.952 180.000 9.048 2.494 100.000 0 ( 6 CA | 6 C | 7 N | 7 CA ) -174.632 180.000 -5.368 0.878 100.000 0 ( 7 CA | 7 C | 8 N | 8 CA ) 174.531 180.000 5.469 0.911 100.000 0 ( 12 CA | 12 C | 13 N | 13 CA ) -174.391 180.000 -5.609 0.958 100.000 0 ( 36 CA | 36 C | 37 N | 37 CA ) 173.754 180.000 6.246 1.188 100.000 0 ( 42 CA | 42 C | 43 N | 43 CA ) -173.099 180.000 -6.901 1.451 100.000 0 ( 47 CA | 47 C | 48 N | 48 CA ) -173.794 180.000 -6.206 1.173 100.000 0 ( 48 CA | 48 C | 49 N | 49 CA ) 171.647 180.000 8.353 2.125 100.000 0 ( 54 CA | 54 C | 55 N | 55 CA ) 172.877 180.000 7.123 1.546 100.000 0 ( 61 CA | 61 C | 62 N | 62 CA ) 174.972 180.000 5.028 0.770 100.000 0 ( 86 CA | 86 C | 87 N | 87 CA ) -174.031 179.990 -5.979 1.089 100.000 0 (atom-i |atom-j |atom-k |atom-L ) angle equil. delta energy const. period Number of violations greater 5.000: 13 RMS deviation= 1.376 X-PLOR> evaluate ($rms_impropers=$result) EVALUATE: symbol $RMS_IMPROPERS set to 1.37584 (real) X-PLOR> evaluate ($v_impropers = $violations) EVALUATE: symbol $V_IMPROPERS set to 13.0000 (real) X-PLOR> X-PLOR> if ($v_noe > 0) then evaluate ( $accept=$accept + 1 ) end if NEXTCD: condition evaluated as false X-PLOR> if ($v_cdih > 0) then evaluate ( $accept=$accept + 1 ) end if NEXTCD: condition evaluated as false X-PLOR> if ($v_coup > 0) then evaluate ( $accept=$accept + 1 ) end if NEXTCD: condition evaluated as false X-PLOR> if ($v_sani > 0) then evaluate ( $accept=$accept + 1 ) end if NEXTCD: condition evaluated as false X-PLOR> if ($v_vean > 0) then evaluate ( $accept=$accept + 1 ) end if NEXTCD: condition evaluated as false X-PLOR> X-PLOR> if ($accept = 0 ) then NEXTCD: condition evaluated as true X-PLOR> evaluate ( $label = "ACCEPTED" ) EVALUATE: symbol $LABEL set to "ACCEPTED" (string) X-PLOR> exit main X-PLOR> else X-PLOR> evaluate ( $label = "NOT ACCEPTED" ) X-PLOR> evaluate ( $count = $count + 1 ) X-PLOR> end if X-PLOR> X-PLOR>end loop main X-PLOR> X-PLOR>{*==========================================================================*} X-PLOR>{*================ COMPUTE RMS DIFFERENCE BETWEEN OBSERVED =================*} X-PLOR>{*========================= AND MODEL DISTANCES. ===========================*} X-PLOR>{*==========================================================================*} X-PLOR> X-PLOR>constraints interaction SELRPN> (not resname TIP* and not resname ANI) SELRPN: 1385 atoms have been selected out of 4067 SELRPN> (not resname TIP* and not resname ANI) SELRPN: 1385 atoms have been selected out of 4067 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 148584 intra-atom interactions --------------- cycle= 1 -------------------------------------------------- | Etotal =-3303.720 grad(E)=2.874 E(BOND)=53.725 E(ANGL)=187.075 | | E(DIHE)=391.131 E(IMPR)=50.981 E(VDW )=-341.860 E(ELEC)=-3688.176 | | E(HARM)=0.000 E(CDIH)=2.328 E(NCS )=0.000 E(NOE )=41.076 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- 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 4067 ASSFIL: file /u/lytle/celegans5073/9valid/c192/refined_input/refined_10.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= 4067 current= 0 HEAP: maximum use= 2277829 current use= 822672 X-PLOR: total CPU time= 752.2500 s X-PLOR: entry time at 18:09:08 3-Mar-04 X-PLOR: exit time at 18:21:41 3-Mar-04