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 18:09:48 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_18.pdb" ) EVALUATE: symbol $PDB.IN.FILE.1 set to "INPUTCOORDINATES:analyzed_18.pdb" (string) X-PLOR> X-PLOR>{* output coordinate file(s) *} X-PLOR>evaluate ( $pdb.out.file.1 = "OUTPUTCOORDINATES:refined_18.pdb" ) EVALUATE: symbol $PDB.OUT.FILE.1 set to "OUTPUTCOORDINATES:refined_18.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_18" COOR>REMARK Structure NOT ACCEPTED COOR>REMARK E-overall: 1150.37 COOR>REMARK E-NOE_restraints: 54.8676 COOR>REMARK E-CDIH_restraints: 1.13525 COOR>REMARK E-COUP_restraints: 0 COOR>REMARK E-SANI_restraints: 0 COOR>REMARK E-VEAN_restraints: 0 COOR>REMARK RMS-NOE_restraints: 2.517093E-02 COOR>REMARK RMS-CDIH_restraints: 0.404297 COOR>REMARK RMS-COUP_restraints: 0 COOR>REMARK RMS-SANI_restraints: 0 COOR>REMARK RMS-VEAN_restraints: 0 COOR>REMARK NOE Acceptance criterium: 0.5 COOR>REMARK NOE violations > 0.5: 1 COOR>REMARK All NOE viol. (>0.5,0.4,0.3,0.2,0.1A): 1 1 3 4 17 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 18:01:59 created by user: COOR>ATOM 1 HA MET 1 1.613 0.704 -1.922 1.00 0.00 COOR>ATOM 2 CB MET 1 3.517 0.428 -0.974 1.00 0.00 X-PLOR> X-PLOR>vector do (refx = x) (all) X-PLOR>vector do (refy = y) (all) X-PLOR>vector do (refz = z) (all) X-PLOR> X-PLOR>{*==========================================================================*} X-PLOR>{*========================= GENERATE THE WATER LAYER =======================*} X-PLOR>{*==========================================================================*} X-PLOR> X-PLOR>vector do (segid = "PROT") (segid " ") X-PLOR>@SOLVENT:generate_water.inp X-PLOR>!$Revision: 1.1 $ X-PLOR>!$Date: 2021/02/12 20:03:36 $ X-PLOR>!$RCSfile: waterrefine18.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($dyncount)) X-PLOR> X-PLOR>!-------------------------------------------------- X-PLOR>! read in the same box of water several times, and move it around X-PLOR>! so as to cover all the space around the site of interest. X-PLOR>! take into account box offset X-PLOR> X-PLOR>vector show max (x) ((not resn tip3) and not resn ani) VECTOR: maximum of selected elements = 38.041000 X-PLOR>evaluate ($xmax = $result) X-PLOR>vector show min (x) ((not resn tip3) and not resn ani) VECTOR: minimum of selected elements = -1.286000 X-PLOR>evaluate ($xmin = $result) X-PLOR> X-PLOR>vector show max (y) ((not resn tip3) and not resn ani) VECTOR: maximum of selected elements = 4.544000 X-PLOR>evaluate ($ymax = $result) X-PLOR>vector show min (y) ((not resn tip3) and not resn ani) VECTOR: minimum of selected elements = -31.505000 X-PLOR>evaluate ($ymin = $result) X-PLOR> X-PLOR>vector show max (z) ((not resn tip3) and not resn ani) VECTOR: maximum of selected elements = 11.655000 X-PLOR>evaluate ($zmax = $result) X-PLOR>vector show min (z) ((not resn tip3) and not resn ani) VECTOR: minimum of selected elements = -20.503000 X-PLOR>evaluate ($zmin = $result) X-PLOR> X-PLOR> X-PLOR>! loop over several iterations of water filling and dynamics X-PLOR> X-PLOR> X-PLOR>!-------------------------------------------------- X-PLOR>! read in the same box of water several times, and move it around X-PLOR>! so as to cover all the space around the site of interest. X-PLOR>! take into account box offset X-PLOR> X-PLOR> X-PLOR>! determine how many boxes are necessary in each dimension X-PLOR>eval ($xbox = int( ($xmax - $xmin + 2 * ($thickness + $water_diam)) / $boxlength + 0.5)) X-PLOR>eval ($ybox = int( ($ymax - $ymin + 2 * ($thickness + $water_diam)) / $boxlength + 0.5)) X-PLOR>eval ($zbox = int( ($zmax - $zmin + 2 * ($thickness + $water_diam)) / $boxlength + 0.5)) X-PLOR> X-PLOR>eval ($xmtran = $xmax + $thickness - $boxlength/2 + $water_diam) X-PLOR>eval ($ymtran = $ymax + $thickness - $boxlength/2 + $water_diam) X-PLOR>eval ($zmtran = $zmax + $thickness - $boxlength/2 + $water_diam) X-PLOR> X-PLOR>set echo off message off end SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2033(MAXA= 36000) NBOND= 1824(MAXB= 36000) NTHETA= 2742(MAXT= 36000) NGRP= 308(MAXGRP= 36000) NPHI= 2186(MAXP= 60000) NIMPHI= 682(MAXIMP= 24000) NDON= 155(MAXPAD= 10000) NACC= 146(MAXPAD= 10000) NNB= 522(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 1418(MAXA= 36000) NBOND= 1414(MAXB= 36000) NTHETA= 2537(MAXT= 36000) NGRP= 103(MAXGRP= 36000) NPHI= 2186(MAXP= 60000) NIMPHI= 682(MAXIMP= 24000) NDON= 155(MAXPAD= 10000) NACC= 146(MAXPAD= 10000) NNB= 522(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2066(MAXA= 36000) NBOND= 1846(MAXB= 36000) NTHETA= 2753(MAXT= 36000) NGRP= 319(MAXGRP= 36000) NPHI= 2186(MAXP= 60000) NIMPHI= 682(MAXIMP= 24000) NDON= 155(MAXPAD= 10000) NACC= 146(MAXPAD= 10000) NNB= 522(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 1484(MAXA= 36000) NBOND= 1458(MAXB= 36000) NTHETA= 2559(MAXT= 36000) NGRP= 125(MAXGRP= 36000) NPHI= 2186(MAXP= 60000) NIMPHI= 682(MAXIMP= 24000) NDON= 155(MAXPAD= 10000) NACC= 146(MAXPAD= 10000) NNB= 522(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2132(MAXA= 36000) NBOND= 1890(MAXB= 36000) NTHETA= 2775(MAXT= 36000) NGRP= 341(MAXGRP= 36000) NPHI= 2186(MAXP= 60000) NIMPHI= 682(MAXIMP= 24000) NDON= 155(MAXPAD= 10000) NACC= 146(MAXPAD= 10000) NNB= 522(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 1487(MAXA= 36000) NBOND= 1460(MAXB= 36000) NTHETA= 2560(MAXT= 36000) NGRP= 126(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= 2135(MAXA= 36000) NBOND= 1892(MAXB= 36000) NTHETA= 2776(MAXT= 36000) NGRP= 342(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= 1571(MAXA= 36000) NBOND= 1516(MAXB= 36000) NTHETA= 2588(MAXT= 36000) NGRP= 154(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= 2219(MAXA= 36000) NBOND= 1948(MAXB= 36000) NTHETA= 2804(MAXT= 36000) NGRP= 370(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= 1766(MAXA= 36000) NBOND= 1646(MAXB= 36000) NTHETA= 2653(MAXT= 36000) NGRP= 219(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= 2414(MAXA= 36000) NBOND= 2078(MAXB= 36000) NTHETA= 2869(MAXT= 36000) NGRP= 435(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= 1811(MAXA= 36000) NBOND= 1676(MAXB= 36000) NTHETA= 2668(MAXT= 36000) NGRP= 234(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= 2459(MAXA= 36000) NBOND= 2108(MAXB= 36000) NTHETA= 2884(MAXT= 36000) NGRP= 450(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= 1829(MAXA= 36000) NBOND= 1688(MAXB= 36000) NTHETA= 2674(MAXT= 36000) NGRP= 240(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= 2477(MAXA= 36000) NBOND= 2120(MAXB= 36000) NTHETA= 2890(MAXT= 36000) NGRP= 456(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= 2030(MAXA= 36000) NBOND= 1822(MAXB= 36000) NTHETA= 2741(MAXT= 36000) NGRP= 307(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= 2678(MAXA= 36000) NBOND= 2254(MAXB= 36000) NTHETA= 2957(MAXT= 36000) NGRP= 523(MAXGRP= 36000) NPHI= 2186(MAXP= 60000) NIMPHI= 682(MAXIMP= 24000) NDON= 155(MAXPAD= 10000) NACC= 146(MAXPAD= 10000) NNB= 522(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2045(MAXA= 36000) NBOND= 1832(MAXB= 36000) NTHETA= 2746(MAXT= 36000) NGRP= 312(MAXGRP= 36000) NPHI= 2186(MAXP= 60000) NIMPHI= 682(MAXIMP= 24000) NDON= 155(MAXPAD= 10000) NACC= 146(MAXPAD= 10000) NNB= 522(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2693(MAXA= 36000) NBOND= 2264(MAXB= 36000) NTHETA= 2962(MAXT= 36000) NGRP= 528(MAXGRP= 36000) NPHI= 2186(MAXP= 60000) NIMPHI= 682(MAXIMP= 24000) NDON= 155(MAXPAD= 10000) NACC= 146(MAXPAD= 10000) NNB= 522(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2045(MAXA= 36000) NBOND= 1832(MAXB= 36000) NTHETA= 2746(MAXT= 36000) NGRP= 312(MAXGRP= 36000) NPHI= 2186(MAXP= 60000) NIMPHI= 682(MAXIMP= 24000) NDON= 155(MAXPAD= 10000) NACC= 146(MAXPAD= 10000) NNB= 522(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2693(MAXA= 36000) NBOND= 2264(MAXB= 36000) NTHETA= 2962(MAXT= 36000) NGRP= 528(MAXGRP= 36000) NPHI= 2186(MAXP= 60000) NIMPHI= 682(MAXIMP= 24000) NDON= 155(MAXPAD= 10000) NACC= 146(MAXPAD= 10000) NNB= 522(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2045(MAXA= 36000) NBOND= 1832(MAXB= 36000) NTHETA= 2746(MAXT= 36000) NGRP= 312(MAXGRP= 36000) NPHI= 2186(MAXP= 60000) NIMPHI= 682(MAXIMP= 24000) NDON= 155(MAXPAD= 10000) NACC= 146(MAXPAD= 10000) NNB= 522(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2693(MAXA= 36000) NBOND= 2264(MAXB= 36000) NTHETA= 2962(MAXT= 36000) NGRP= 528(MAXGRP= 36000) NPHI= 2186(MAXP= 60000) NIMPHI= 682(MAXIMP= 24000) NDON= 155(MAXPAD= 10000) NACC= 146(MAXPAD= 10000) NNB= 522(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2045(MAXA= 36000) NBOND= 1832(MAXB= 36000) NTHETA= 2746(MAXT= 36000) NGRP= 312(MAXGRP= 36000) NPHI= 2186(MAXP= 60000) NIMPHI= 682(MAXIMP= 24000) NDON= 155(MAXPAD= 10000) NACC= 146(MAXPAD= 10000) NNB= 522(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2693(MAXA= 36000) NBOND= 2264(MAXB= 36000) NTHETA= 2962(MAXT= 36000) NGRP= 528(MAXGRP= 36000) NPHI= 2186(MAXP= 60000) NIMPHI= 682(MAXIMP= 24000) NDON= 155(MAXPAD= 10000) NACC= 146(MAXPAD= 10000) NNB= 522(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2189(MAXA= 36000) NBOND= 1928(MAXB= 36000) NTHETA= 2794(MAXT= 36000) NGRP= 360(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= 2837(MAXA= 36000) NBOND= 2360(MAXB= 36000) NTHETA= 3010(MAXT= 36000) NGRP= 576(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= 2369(MAXA= 36000) NBOND= 2048(MAXB= 36000) NTHETA= 2854(MAXT= 36000) NGRP= 420(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= 3017(MAXA= 36000) NBOND= 2480(MAXB= 36000) NTHETA= 3070(MAXT= 36000) NGRP= 636(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= 2459(MAXA= 36000) NBOND= 2108(MAXB= 36000) NTHETA= 2884(MAXT= 36000) NGRP= 450(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= 3107(MAXA= 36000) NBOND= 2540(MAXB= 36000) NTHETA= 3100(MAXT= 36000) NGRP= 666(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= 2651(MAXA= 36000) NBOND= 2236(MAXB= 36000) NTHETA= 2948(MAXT= 36000) NGRP= 514(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= 3299(MAXA= 36000) NBOND= 2668(MAXB= 36000) NTHETA= 3164(MAXT= 36000) NGRP= 730(MAXGRP= 36000) NPHI= 2186(MAXP= 60000) NIMPHI= 682(MAXIMP= 24000) NDON= 155(MAXPAD= 10000) NACC= 146(MAXPAD= 10000) NNB= 522(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2654(MAXA= 36000) NBOND= 2238(MAXB= 36000) NTHETA= 2949(MAXT= 36000) NGRP= 515(MAXGRP= 36000) NPHI= 2186(MAXP= 60000) NIMPHI= 682(MAXIMP= 24000) NDON= 155(MAXPAD= 10000) NACC= 146(MAXPAD= 10000) NNB= 522(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3302(MAXA= 36000) NBOND= 2670(MAXB= 36000) NTHETA= 3165(MAXT= 36000) NGRP= 731(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= 2822(MAXA= 36000) NBOND= 2350(MAXB= 36000) NTHETA= 3005(MAXT= 36000) NGRP= 571(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= 3470(MAXA= 36000) NBOND= 2782(MAXB= 36000) NTHETA= 3221(MAXT= 36000) NGRP= 787(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= 2939(MAXA= 36000) NBOND= 2428(MAXB= 36000) NTHETA= 3044(MAXT= 36000) NGRP= 610(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= 3587(MAXA= 36000) NBOND= 2860(MAXB= 36000) NTHETA= 3260(MAXT= 36000) NGRP= 826(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= 3140(MAXA= 36000) NBOND= 2562(MAXB= 36000) NTHETA= 3111(MAXT= 36000) NGRP= 677(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= 3788(MAXA= 36000) NBOND= 2994(MAXB= 36000) NTHETA= 3327(MAXT= 36000) NGRP= 893(MAXGRP= 36000) NPHI= 2186(MAXP= 60000) NIMPHI= 682(MAXIMP= 24000) NDON= 155(MAXPAD= 10000) NACC= 146(MAXPAD= 10000) NNB= 522(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3194(MAXA= 36000) NBOND= 2598(MAXB= 36000) NTHETA= 3129(MAXT= 36000) NGRP= 695(MAXGRP= 36000) NPHI= 2186(MAXP= 60000) NIMPHI= 682(MAXIMP= 24000) NDON= 155(MAXPAD= 10000) NACC= 146(MAXPAD= 10000) NNB= 522(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3842(MAXA= 36000) NBOND= 3030(MAXB= 36000) NTHETA= 3345(MAXT= 36000) NGRP= 911(MAXGRP= 36000) NPHI= 2186(MAXP= 60000) NIMPHI= 682(MAXIMP= 24000) NDON= 155(MAXPAD= 10000) NACC= 146(MAXPAD= 10000) NNB= 522(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3194(MAXA= 36000) NBOND= 2598(MAXB= 36000) NTHETA= 3129(MAXT= 36000) NGRP= 695(MAXGRP= 36000) NPHI= 2186(MAXP= 60000) NIMPHI= 682(MAXIMP= 24000) NDON= 155(MAXPAD= 10000) NACC= 146(MAXPAD= 10000) NNB= 522(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3842(MAXA= 36000) NBOND= 3030(MAXB= 36000) NTHETA= 3345(MAXT= 36000) NGRP= 911(MAXGRP= 36000) NPHI= 2186(MAXP= 60000) NIMPHI= 682(MAXIMP= 24000) NDON= 155(MAXPAD= 10000) NACC= 146(MAXPAD= 10000) NNB= 522(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3194(MAXA= 36000) NBOND= 2598(MAXB= 36000) NTHETA= 3129(MAXT= 36000) NGRP= 695(MAXGRP= 36000) NPHI= 2186(MAXP= 60000) NIMPHI= 682(MAXIMP= 24000) NDON= 155(MAXPAD= 10000) NACC= 146(MAXPAD= 10000) NNB= 522(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3842(MAXA= 36000) NBOND= 3030(MAXB= 36000) NTHETA= 3345(MAXT= 36000) NGRP= 911(MAXGRP= 36000) NPHI= 2186(MAXP= 60000) NIMPHI= 682(MAXIMP= 24000) NDON= 155(MAXPAD= 10000) NACC= 146(MAXPAD= 10000) NNB= 522(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3194(MAXA= 36000) NBOND= 2598(MAXB= 36000) NTHETA= 3129(MAXT= 36000) NGRP= 695(MAXGRP= 36000) NPHI= 2186(MAXP= 60000) NIMPHI= 682(MAXIMP= 24000) NDON= 155(MAXPAD= 10000) NACC= 146(MAXPAD= 10000) NNB= 522(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3842(MAXA= 36000) NBOND= 3030(MAXB= 36000) NTHETA= 3345(MAXT= 36000) NGRP= 911(MAXGRP= 36000) NPHI= 2186(MAXP= 60000) NIMPHI= 682(MAXIMP= 24000) NDON= 155(MAXPAD= 10000) NACC= 146(MAXPAD= 10000) NNB= 522(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3227(MAXA= 36000) NBOND= 2620(MAXB= 36000) NTHETA= 3140(MAXT= 36000) NGRP= 706(MAXGRP= 36000) NPHI= 2186(MAXP= 60000) NIMPHI= 682(MAXIMP= 24000) NDON= 155(MAXPAD= 10000) NACC= 146(MAXPAD= 10000) NNB= 522(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3875(MAXA= 36000) NBOND= 3052(MAXB= 36000) NTHETA= 3356(MAXT= 36000) NGRP= 922(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= 3398(MAXA= 36000) NBOND= 2734(MAXB= 36000) NTHETA= 3197(MAXT= 36000) NGRP= 763(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= 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) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3458(MAXA= 36000) NBOND= 2774(MAXB= 36000) NTHETA= 3217(MAXT= 36000) NGRP= 783(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= 4106(MAXA= 36000) NBOND= 3206(MAXB= 36000) NTHETA= 3433(MAXT= 36000) NGRP= 999(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= 3611(MAXA= 36000) NBOND= 2876(MAXB= 36000) NTHETA= 3268(MAXT= 36000) NGRP= 834(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= 4259(MAXA= 36000) NBOND= 3308(MAXB= 36000) NTHETA= 3484(MAXT= 36000) NGRP= 1050(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= 3809(MAXA= 36000) NBOND= 3008(MAXB= 36000) NTHETA= 3334(MAXT= 36000) NGRP= 900(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= 4457(MAXA= 36000) NBOND= 3440(MAXB= 36000) NTHETA= 3550(MAXT= 36000) NGRP= 1116(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= 3917(MAXA= 36000) NBOND= 3080(MAXB= 36000) NTHETA= 3370(MAXT= 36000) NGRP= 936(MAXGRP= 36000) NPHI= 2186(MAXP= 60000) NIMPHI= 682(MAXIMP= 24000) NDON= 155(MAXPAD= 10000) NACC= 146(MAXPAD= 10000) NNB= 522(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4565(MAXA= 36000) NBOND= 3512(MAXB= 36000) NTHETA= 3586(MAXT= 36000) NGRP= 1152(MAXGRP= 36000) NPHI= 2186(MAXP= 60000) NIMPHI= 682(MAXIMP= 24000) NDON= 155(MAXPAD= 10000) NACC= 146(MAXPAD= 10000) NNB= 522(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3959(MAXA= 36000) NBOND= 3108(MAXB= 36000) NTHETA= 3384(MAXT= 36000) NGRP= 950(MAXGRP= 36000) NPHI= 2186(MAXP= 60000) NIMPHI= 682(MAXIMP= 24000) NDON= 155(MAXPAD= 10000) NACC= 146(MAXPAD= 10000) NNB= 522(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4607(MAXA= 36000) NBOND= 3540(MAXB= 36000) NTHETA= 3600(MAXT= 36000) NGRP= 1166(MAXGRP= 36000) NPHI= 2186(MAXP= 60000) NIMPHI= 682(MAXIMP= 24000) NDON= 155(MAXPAD= 10000) NACC= 146(MAXPAD= 10000) NNB= 522(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 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) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4649(MAXA= 36000) NBOND= 3568(MAXB= 36000) NTHETA= 3614(MAXT= 36000) NGRP= 1180(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= 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) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4649(MAXA= 36000) NBOND= 3568(MAXB= 36000) NTHETA= 3614(MAXT= 36000) NGRP= 1180(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= 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) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4649(MAXA= 36000) NBOND= 3568(MAXB= 36000) NTHETA= 3614(MAXT= 36000) NGRP= 1180(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= 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) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4649(MAXA= 36000) NBOND= 3568(MAXB= 36000) NTHETA= 3614(MAXT= 36000) NGRP= 1180(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= 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) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4649(MAXA= 36000) NBOND= 3568(MAXB= 36000) NTHETA= 3614(MAXT= 36000) NGRP= 1180(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= 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) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4649(MAXA= 36000) NBOND= 3568(MAXB= 36000) NTHETA= 3614(MAXT= 36000) NGRP= 1180(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= 4007(MAXA= 36000) NBOND= 3140(MAXB= 36000) NTHETA= 3400(MAXT= 36000) NGRP= 966(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= 4655(MAXA= 36000) NBOND= 3572(MAXB= 36000) NTHETA= 3616(MAXT= 36000) NGRP= 1182(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= 4007(MAXA= 36000) NBOND= 3140(MAXB= 36000) NTHETA= 3400(MAXT= 36000) NGRP= 966(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= 4655(MAXA= 36000) NBOND= 3572(MAXB= 36000) NTHETA= 3616(MAXT= 36000) NGRP= 1182(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= 4007(MAXA= 36000) NBOND= 3140(MAXB= 36000) NTHETA= 3400(MAXT= 36000) NGRP= 966(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= 4655(MAXA= 36000) NBOND= 3572(MAXB= 36000) NTHETA= 3616(MAXT= 36000) NGRP= 1182(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= 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= 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= 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= 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= 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= 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= 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) VECTOR: minimum of selected elements = 1386.000000 SCRATC-warning: STORe selections erased. 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) X-PLOR>vector do (segid = " ") (segid "PROT") SELRPN: 1385 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 2 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 2 atoms have been selected out of 4013 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 4013 SELRPN: 2 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 2 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 2 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 2 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 2 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 2 atoms have been selected out of 4013 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 4013 SELRPN: 2 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 2 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 2 atoms have been selected out of 4013 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 4013 SELRPN: 2 atoms have been selected out of 4013 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 4013 SELRPN: 2 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 2 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 2 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 2 atoms have been selected out of 4013 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 4013 SELRPN: 2 atoms have been selected out of 4013 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 4013 SELRPN: 2 atoms have been selected out of 4013 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 4013 SELRPN: 2 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 2 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 2 atoms have been selected out of 4013 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 4013 SELRPN: 2 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 2 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 2 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 2 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 2 atoms have been selected out of 4013 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 4013 SELRPN: 2 atoms have been selected out of 4013 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 4013 SELRPN: 2 atoms have been selected out of 4013 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 4013 SELRPN: 2 atoms have been selected out of 4013 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 4013 SELRPN: 2 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 2 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 2 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 2 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 2 atoms have been selected out of 4013 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 4013 SELRPN: 2 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 2 atoms have been selected out of 4013 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 4013 SELRPN: 2 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 2 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 2 atoms have been selected out of 4013 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 4013 SELRPN: 2 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 2 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 2 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 2 atoms have been selected out of 4013 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 4013 SELRPN: 2 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 3 atoms have been selected out of 4013 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 4013 SELRPN: 3 atoms have been selected out of 4013 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 4013 SELRPN: 3 atoms have been selected out of 4013 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 4013 SELRPN: 3 atoms have been selected out of 4013 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 4013 SELRPN: 3 atoms have been selected out of 4013 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 4013 SELRPN: 3 atoms have been selected out of 4013 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 4013 SELRPN: 3 atoms have been selected out of 4013 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 4013 SELRPN: 3 atoms have been selected out of 4013 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 4013 SELRPN: 3 atoms have been selected out of 4013 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 4013 SELRPN: 3 atoms have been selected out of 4013 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 4013 SELRPN: 3 atoms have been selected out of 4013 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 4013 SELRPN: 3 atoms have been selected out of 4013 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 4013 SELRPN: 3 atoms have been selected out of 4013 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 4013 SELRPN: 3 atoms have been selected out of 4013 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 4013 SELRPN: 3 atoms have been selected out of 4013 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 4013 SELRPN: 3 atoms have been selected out of 4013 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 4013 SELRPN: 3 atoms have been selected out of 4013 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 4013 SELRPN: 3 atoms have been selected out of 4013 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 4013 SELRPN: 3 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 2 atoms have been selected out of 4013 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 4013 SELRPN: 3 atoms have been selected out of 4013 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 4013 SELRPN: 3 atoms have been selected out of 4013 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 4013 SELRPN: 3 atoms have been selected out of 4013 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 4013 SELRPN: 3 atoms have been selected out of 4013 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 4013 SELRPN: 3 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 3 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 2 atoms have been selected out of 4013 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 4013 SELRPN: 2 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 3 atoms have been selected out of 4013 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 4013 SELRPN: 3 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 3 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 2 atoms have been selected out of 4013 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 4013 SELRPN: 2 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 2 atoms have been selected out of 4013 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 4013 SELRPN: 3 atoms have been selected out of 4013 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 4013 SELRPN: 3 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 3 atoms have been selected out of 4013 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 4013 SELRPN: 3 atoms have been selected out of 4013 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 4013 SELRPN: 3 atoms have been selected out of 4013 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 4013 SELRPN: 3 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 3 atoms have been selected out of 4013 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 4013 SELRPN: 3 atoms have been selected out of 4013 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 4013 SELRPN: 3 atoms have been selected out of 4013 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 4013 SELRPN: 3 atoms have been selected out of 4013 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 4013 SELRPN: 3 atoms have been selected out of 4013 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 4013 SELRPN: 3 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 3 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 3 atoms have been selected out of 4013 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 4013 SELRPN: 3 atoms have been selected out of 4013 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 4013 SELRPN: 3 atoms have been selected out of 4013 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 4013 SELRPN: 3 atoms have been selected out of 4013 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 4013 SELRPN: 3 atoms have been selected out of 4013 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 4013 SELRPN: 3 atoms have been selected out of 4013 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 4013 SELRPN: 3 atoms have been selected out of 4013 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 4013 SELRPN: 3 atoms have been selected out of 4013 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 4013 SELRPN: 3 atoms have been selected out of 4013 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 4013 SELRPN: 3 atoms have been selected out of 4013 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 4013 SELRPN: 3 atoms have been selected out of 4013 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 4013 SELRPN: 3 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 3 atoms have been selected out of 4013 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 4013 SELRPN: 3 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 3 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 3 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 3 atoms have been selected out of 4013 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 4013 SELRPN: 3 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 3 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 3 atoms have been selected out of 4013 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 4013 SELRPN: 3 atoms have been selected out of 4013 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 4013 SELRPN: 3 atoms have been selected out of 4013 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 4013 SELRPN: 3 atoms have been selected out of 4013 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 4013 SELRPN: 3 atoms have been selected out of 4013 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 4013 SELRPN: 3 atoms have been selected out of 4013 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 4013 SELRPN: 3 atoms have been selected out of 4013 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 4013 SELRPN: 3 atoms have been selected out of 4013 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 4013 SELRPN: 3 atoms have been selected out of 4013 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 4013 SELRPN: 3 atoms have been selected out of 4013 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 4013 SELRPN: 3 atoms have been selected out of 4013 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 4013 SELRPN: 3 atoms have been selected out of 4013 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 4013 SELRPN: 3 atoms have been selected out of 4013 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 4013 SELRPN: 3 atoms have been selected out of 4013 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 4013 SELRPN: 3 atoms have been selected out of 4013 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 4013 SELRPN: 3 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 3 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 3 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 3 atoms have been selected out of 4013 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 4013 SELRPN: 3 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 3 atoms have been selected out of 4013 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 4013 SELRPN: 3 atoms have been selected out of 4013 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 4013 SELRPN: 3 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 3 atoms have been selected out of 4013 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 4013 SELRPN: 3 atoms have been selected out of 4013 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 4013 SELRPN: 3 atoms have been selected out of 4013 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 4013 SELRPN: 3 atoms have been selected out of 4013 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 4013 SELRPN: 3 atoms have been selected out of 4013 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 4013 SELRPN: 3 atoms have been selected out of 4013 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 4013 SELRPN: 3 atoms have been selected out of 4013 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 4013 SELRPN: 3 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 3 atoms have been selected out of 4013 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 4013 SELRPN: 3 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 3 atoms have been selected out of 4013 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 4013 SELRPN: 3 atoms have been selected out of 4013 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 4013 SELRPN: 3 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 3 atoms have been selected out of 4013 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 4013 SELRPN: 3 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 3 atoms have been selected out of 4013 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 4013 SELRPN: 3 atoms have been selected out of 4013 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 4013 SELRPN: 3 atoms have been selected out of 4013 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 4013 SELRPN: 3 atoms have been selected out of 4013 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 4013 SELRPN: 3 atoms have been selected out of 4013 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 4013 SELRPN: 3 atoms have been selected out of 4013 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 4013 SELRPN: 3 atoms have been selected out of 4013 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 4013 SELRPN: 3 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 3 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 3 atoms have been selected out of 4013 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 4013 SELRPN: 3 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 3 atoms have been selected out of 4013 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 4013 SELRPN: 3 atoms have been selected out of 4013 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 4013 SELRPN: 3 atoms have been selected out of 4013 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 4013 SELRPN: 3 atoms have been selected out of 4013 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 4013 SELRPN: 3 atoms have been selected out of 4013 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 4013 SELRPN: 3 atoms have been selected out of 4013 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 4013 SELRPN: 3 atoms have been selected out of 4013 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 4013 SELRPN: 3 atoms have been selected out of 4013 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 4013 SELRPN: 3 atoms have been selected out of 4013 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 4013 SELRPN: 3 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 3 atoms have been selected out of 4013 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 4013 SELRPN: 3 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 2 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 2 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 2 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 2 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 2 atoms have been selected out of 4013 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 4013 SELRPN: 2 atoms have been selected out of 4013 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 4013 SELRPN: 2 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 2 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 2 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 2 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 2 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 2 atoms have been selected out of 4013 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 4013 SELRPN: 2 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 2 atoms have been selected out of 4013 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 4013 SELRPN: 2 atoms have been selected out of 4013 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 4013 SELRPN: 2 atoms have been selected out of 4013 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 4013 SELRPN: 2 atoms have been selected out of 4013 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 4013 SELRPN: 2 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 2 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 2 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 2 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 3 atoms have been selected out of 4013 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 4013 SELRPN: 3 atoms have been selected out of 4013 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 4013 SELRPN: 3 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 3 atoms have been selected out of 4013 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 4013 SELRPN: 3 atoms have been selected out of 4013 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 4013 SELRPN: 3 atoms have been selected out of 4013 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 4013 SELRPN: 3 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 3 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 3 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 3 atoms have been selected out of 4013 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 4013 SELRPN: 3 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 3 atoms have been selected out of 4013 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 4013 SELRPN: 3 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 3 atoms have been selected out of 4013 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 4013 SELRPN: 3 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 3 atoms have been selected out of 4013 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 4013 SELRPN: 3 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 3 atoms have been selected out of 4013 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 4013 SELRPN: 3 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 3 atoms have been selected out of 4013 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 4013 SELRPN: 3 atoms have been selected out of 4013 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 4013 SELRPN: 3 atoms have been selected out of 4013 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 4013 SELRPN: 3 atoms have been selected out of 4013 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 4013 SELRPN: 3 atoms have been selected out of 4013 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 4013 SELRPN: 3 atoms have been selected out of 4013 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 4013 SELRPN: 3 atoms have been selected out of 4013 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 4013 SELRPN: 3 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 3 atoms have been selected out of 4013 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 4013 SELRPN: 3 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 3 atoms have been selected out of 4013 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 4013 SELRPN: 3 atoms have been selected out of 4013 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 4013 SELRPN: 3 atoms have been selected out of 4013 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 4013 SELRPN: 3 atoms have been selected out of 4013 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 4013 SELRPN: 3 atoms have been selected out of 4013 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 4013 SELRPN: 3 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 3 atoms have been selected out of 4013 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 4013 SELRPN: 3 atoms have been selected out of 4013 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 4013 SELRPN: 3 atoms have been selected out of 4013 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 4013 SELRPN: 3 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 2 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 2 atoms have been selected out of 4013 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 4013 SELRPN: 2 atoms have been selected out of 4013 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 4013 SELRPN: 2 atoms have been selected out of 4013 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 4013 SELRPN: 2 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 2 atoms have been selected out of 4013 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 4013 SELRPN: 2 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 2 atoms have been selected out of 4013 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 4013 SELRPN: 2 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 2 atoms have been selected out of 4013 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 4013 SELRPN: 2 atoms have been selected out of 4013 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 4013 SELRPN: 2 atoms have been selected out of 4013 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 4013 SELRPN: 2 atoms have been selected out of 4013 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 4013 SELRPN: 2 atoms have been selected out of 4013 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 4013 SELRPN: 2 atoms have been selected out of 4013 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 4013 SELRPN: 2 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 2 atoms have been selected out of 4013 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 4013 SELRPN: 2 atoms have been selected out of 4013 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 4013 SELRPN: 2 atoms have been selected out of 4013 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 4013 SELRPN: 2 atoms have been selected out of 4013 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 4013 SELRPN: 2 atoms have been selected out of 4013 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 4013 SELRPN: 2 atoms have been selected out of 4013 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 4013 SELRPN: 2 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 2 atoms have been selected out of 4013 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 4013 SELRPN: 2 atoms have been selected out of 4013 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 4013 SELRPN: 3 atoms have been selected out of 4013 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 4013 SELRPN: 3 atoms have been selected out of 4013 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 4013 SELRPN: 2 atoms have been selected out of 4013 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 4013 SELRPN: 3 atoms have been selected out of 4013 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 4013 SELRPN: 3 atoms have been selected out of 4013 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 4013 SELRPN: 2 atoms have been selected out of 4013 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 4013 SELRPN: 2 atoms have been selected out of 4013 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 4013 SELRPN: 6 atoms have been selected out of 4013 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 4013 SELRPN: 6 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 6 atoms have been selected out of 4013 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 4013 SELRPN: 2 atoms have been selected out of 4013 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 4013 SELRPN: 2 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 2 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 2 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 2 atoms have been selected out of 4013 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 4013 SELRPN: 2 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 2 atoms have been selected out of 4013 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 4013 SELRPN: 2 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 2 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 2 atoms have been selected out of 4013 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 4013 SELRPN: 2 atoms have been selected out of 4013 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 4013 SELRPN: 6 atoms have been selected out of 4013 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 4013 SELRPN: 6 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 6 atoms have been selected out of 4013 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 4013 SELRPN: 6 atoms have been selected out of 4013 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 4013 SELRPN: 2 atoms have been selected out of 4013 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 4013 SELRPN: 6 atoms have been selected out of 4013 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 4013 SELRPN: 6 atoms have been selected out of 4013 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 4013 SELRPN: 2 atoms have been selected out of 4013 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 4013 SELRPN: 2 atoms have been selected out of 4013 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 4013 SELRPN: 6 atoms have been selected out of 4013 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 4013 SELRPN: 6 atoms have been selected out of 4013 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 4013 SELRPN: 2 atoms have been selected out of 4013 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 4013 SELRPN: 2 atoms have been selected out of 4013 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 4013 SELRPN: 6 atoms have been selected out of 4013 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 4013 SELRPN: 2 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 2 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 2 atoms have been selected out of 4013 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 4013 SELRPN: 2 atoms have been selected out of 4013 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 4013 SELRPN: 2 atoms have been selected out of 4013 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 4013 SELRPN: 2 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 2 atoms have been selected out of 4013 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 4013 SELRPN: 2 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 2 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 2 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 2 atoms have been selected out of 4013 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 4013 SELRPN: 2 atoms have been selected out of 4013 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 4013 SELRPN: 2 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 2 atoms have been selected out of 4013 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 4013 SELRPN: 2 atoms have been selected out of 4013 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 4013 SELRPN: 2 atoms have been selected out of 4013 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 4013 SELRPN: 2 atoms have been selected out of 4013 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 4013 SELRPN: 2 atoms have been selected out of 4013 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 4013 SELRPN: 6 atoms have been selected out of 4013 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 4013 SELRPN: 6 atoms have been selected out of 4013 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 4013 SELRPN: 2 atoms have been selected out of 4013 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 4013 SELRPN: 6 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 6 atoms have been selected out of 4013 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 4013 SELRPN: 3 atoms have been selected out of 4013 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 4013 SELRPN: 3 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 6 atoms have been selected out of 4013 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 4013 SELRPN: 3 atoms have been selected out of 4013 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 4013 SELRPN: 3 atoms have been selected out of 4013 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 4013 SELRPN: 2 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 2 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 6 atoms have been selected out of 4013 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 4013 SELRPN: 2 atoms have been selected out of 4013 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 4013 SELRPN: 2 atoms have been selected out of 4013 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 4013 SELRPN: 2 atoms have been selected out of 4013 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 4013 SELRPN: 2 atoms have been selected out of 4013 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 4013 SELRPN: 2 atoms have been selected out of 4013 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 4013 SELRPN: 2 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 2 atoms have been selected out of 4013 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 4013 SELRPN: 2 atoms have been selected out of 4013 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 4013 SELRPN: 2 atoms have been selected out of 4013 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 4013 SELRPN: 2 atoms have been selected out of 4013 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 4013 SELRPN: 2 atoms have been selected out of 4013 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 4013 SELRPN: 2 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 2 atoms have been selected out of 4013 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 4013 SELRPN: 2 atoms have been selected out of 4013 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 4013 SELRPN: 2 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 2 atoms have been selected out of 4013 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 4013 SELRPN: 2 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 2 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 2 atoms have been selected out of 4013 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 4013 SELRPN: 2 atoms have been selected out of 4013 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 4013 SELRPN: 2 atoms have been selected out of 4013 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 4013 SELRPN: 2 atoms have been selected out of 4013 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 4013 SELRPN: 6 atoms have been selected out of 4013 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 4013 SELRPN: 3 atoms have been selected out of 4013 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 4013 SELRPN: 3 atoms have been selected out of 4013 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 4013 SELRPN: 2 atoms have been selected out of 4013 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 4013 SELRPN: 6 atoms have been selected out of 4013 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 4013 SELRPN: 6 atoms have been selected out of 4013 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 4013 SELRPN: 2 atoms have been selected out of 4013 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 4013 SELRPN: 2 atoms have been selected out of 4013 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 4013 SELRPN: 2 atoms have been selected out of 4013 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 4013 SELRPN: 6 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 2 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 2 atoms have been selected out of 4013 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 4013 SELRPN: 2 atoms have been selected out of 4013 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 4013 SELRPN: 6 atoms have been selected out of 4013 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 4013 SELRPN: 2 atoms have been selected out of 4013 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 4013 SELRPN: 6 atoms have been selected out of 4013 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 4013 SELRPN: 2 atoms have been selected out of 4013 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 4013 SELRPN: 2 atoms have been selected out of 4013 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 4013 SELRPN: 2 atoms have been selected out of 4013 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 4013 SELRPN: 2 atoms have been selected out of 4013 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 4013 SELRPN: 6 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 2 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 2 atoms have been selected out of 4013 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 4013 SELRPN: 2 atoms have been selected out of 4013 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 4013 SELRPN: 2 atoms have been selected out of 4013 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 4013 SELRPN: 6 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 6 atoms have been selected out of 4013 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 4013 SELRPN: 3 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 6 atoms have been selected out of 4013 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 4013 SELRPN: 3 atoms have been selected out of 4013 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 4013 SELRPN: 3 atoms have been selected out of 4013 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 4013 SELRPN: 2 atoms have been selected out of 4013 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 4013 SELRPN: 2 atoms have been selected out of 4013 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 4013 SELRPN: 6 atoms have been selected out of 4013 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 4013 SELRPN: 2 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 2 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 2 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 2 atoms have been selected out of 4013 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 4013 SELRPN: 6 atoms have been selected out of 4013 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 4013 SELRPN: 2 atoms have been selected out of 4013 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 4013 SELRPN: 2 atoms have been selected out of 4013 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 4013 SELRPN: 6 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 2 atoms have been selected out of 4013 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 4013 SELRPN: 2 atoms have been selected out of 4013 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 4013 SELRPN: 6 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 2 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 2 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 2 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 2 atoms have been selected out of 4013 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 4013 SELRPN: 6 atoms have been selected out of 4013 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 4013 SELRPN: 2 atoms have been selected out of 4013 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 4013 SELRPN: 2 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 2 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 2 atoms have been selected out of 4013 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 4013 SELRPN: 2 atoms have been selected out of 4013 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 4013 SELRPN: 2 atoms have been selected out of 4013 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 4013 SELRPN: 2 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 2 atoms have been selected out of 4013 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 4013 SELRPN: 6 atoms have been selected out of 4013 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 4013 SELRPN: 2 atoms have been selected out of 4013 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 4013 SELRPN: 6 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 2 atoms have been selected out of 4013 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 4013 SELRPN: 2 atoms have been selected out of 4013 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 4013 SELRPN: 6 atoms have been selected out of 4013 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 4013 SELRPN: 2 atoms have been selected out of 4013 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 4013 SELRPN: 6 atoms have been selected out of 4013 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 4013 SELRPN: 6 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 2 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 2 atoms have been selected out of 4013 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 4013 SELRPN: 2 atoms have been selected out of 4013 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 4013 SELRPN: 2 atoms have been selected out of 4013 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 4013 SELRPN: 6 atoms have been selected out of 4013 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 4013 SELRPN: 2 atoms have been selected out of 4013 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 4013 SELRPN: 2 atoms have been selected out of 4013 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 4013 SELRPN: 2 atoms have been selected out of 4013 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 4013 SELRPN: 6 atoms have been selected out of 4013 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 4013 SELRPN: 2 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 6 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 2 atoms have been selected out of 4013 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 4013 SELRPN: 2 atoms have been selected out of 4013 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 4013 SELRPN: 2 atoms have been selected out of 4013 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 4013 SELRPN: 2 atoms have been selected out of 4013 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 4013 SELRPN: 2 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 2 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 2 atoms have been selected out of 4013 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 4013 SELRPN: 6 atoms have been selected out of 4013 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 4013 SELRPN: 6 atoms have been selected out of 4013 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 4013 SELRPN: 6 atoms have been selected out of 4013 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 4013 SELRPN: 6 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 6 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 2 atoms have been selected out of 4013 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 4013 SELRPN: 2 atoms have been selected out of 4013 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 4013 SELRPN: 6 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 6 atoms have been selected out of 4013 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 4013 SELRPN: 3 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 3 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 6 atoms have been selected out of 4013 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 4013 SELRPN: 3 atoms have been selected out of 4013 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 4013 SELRPN: 3 atoms have been selected out of 4013 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 4013 SELRPN: 2 atoms have been selected out of 4013 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 4013 SELRPN: 6 atoms have been selected out of 4013 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 4013 SELRPN: 6 atoms have been selected out of 4013 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 4013 SELRPN: 6 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 6 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 6 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 2 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 2 atoms have been selected out of 4013 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 4013 SELRPN: 2 atoms have been selected out of 4013 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 4013 SELRPN: 2 atoms have been selected out of 4013 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 4013 SELRPN: 2 atoms have been selected out of 4013 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 4013 SELRPN: 6 atoms have been selected out of 4013 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 4013 SELRPN: 6 atoms have been selected out of 4013 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 4013 SELRPN: 2 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 2 atoms have been selected out of 4013 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 4013 SELRPN: 2 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 2 atoms have been selected out of 4013 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 4013 SELRPN: 2 atoms have been selected out of 4013 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 4013 SELRPN: 2 atoms have been selected out of 4013 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 4013 SELRPN: 6 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 6 atoms have been selected out of 4013 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 4013 SELRPN: 3 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 3 atoms have been selected out of 4013 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 4013 SELRPN: 2 atoms have been selected out of 4013 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 4013 SELRPN: 2 atoms have been selected out of 4013 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 4013 SELRPN: 6 atoms have been selected out of 4013 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 4013 SELRPN: 6 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 3 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 6 atoms have been selected out of 4013 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 4013 SELRPN: 3 atoms have been selected out of 4013 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 4013 SELRPN: 3 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 3 atoms have been selected out of 4013 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 4013 SELRPN: 6 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 6 atoms have been selected out of 4013 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 4013 SELRPN: 2 atoms have been selected out of 4013 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 4013 SELRPN: 6 atoms have been selected out of 4013 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 4013 SELRPN: 6 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 6 atoms have been selected out of 4013 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 4013 SELRPN: 3 atoms have been selected out of 4013 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 4013 SELRPN: 3 atoms have been selected out of 4013 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 4013 SELRPN: 6 atoms have been selected out of 4013 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 4013 SELRPN: 3 atoms have been selected out of 4013 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 4013 SELRPN: 3 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 6 atoms have been selected out of 4013 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 4013 SELRPN: 6 atoms have been selected out of 4013 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 4013 SELRPN: 3 atoms have been selected out of 4013 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 4013 SELRPN: 3 atoms have been selected out of 4013 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 4013 SELRPN: 6 atoms have been selected out of 4013 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 4013 SELRPN: 3 atoms have been selected out of 4013 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 4013 SELRPN: 3 atoms have been selected out of 4013 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 4013 SELRPN: 2 atoms have been selected out of 4013 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 4013 SELRPN: 2 atoms have been selected out of 4013 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 4013 SELRPN: 2 atoms have been selected out of 4013 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 4013 SELRPN: 2 atoms have been selected out of 4013 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 4013 SELRPN: 2 atoms have been selected out of 4013 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 4013 SELRPN: 2 atoms have been selected out of 4013 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 4013 SELRPN: 6 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 6 atoms have been selected out of 4013 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 4013 SELRPN: 3 atoms have been selected out of 4013 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 4013 SELRPN: 3 atoms have been selected out of 4013 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 4013 SELRPN: 2 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 6 atoms have been selected out of 4013 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 4013 SELRPN: 3 atoms have been selected out of 4013 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 4013 SELRPN: 3 atoms have been selected out of 4013 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 4013 SELRPN: 6 atoms have been selected out of 4013 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 4013 SELRPN: 2 atoms have been selected out of 4013 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 4013 SELRPN: 6 atoms have been selected out of 4013 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 4013 SELRPN: 6 atoms have been selected out of 4013 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 4013 SELRPN: 2 atoms have been selected out of 4013 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 4013 SELRPN: 6 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 2 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 6 atoms have been selected out of 4013 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 4013 SELRPN: 2 atoms have been selected out of 4013 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 4013 SELRPN: 6 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 2 atoms have been selected out of 4013 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 4013 SELRPN: 2 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 2 atoms have been selected out of 4013 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 4013 SELRPN: 2 atoms have been selected out of 4013 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 4013 SELRPN: 2 atoms have been selected out of 4013 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 4013 SELRPN: 6 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 2 atoms have been selected out of 4013 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 4013 SELRPN: 2 atoms have been selected out of 4013 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 4013 SELRPN: 2 atoms have been selected out of 4013 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 4013 SELRPN: 2 atoms have been selected out of 4013 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 4013 SELRPN: 2 atoms have been selected out of 4013 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 4013 SELRPN: 6 atoms have been selected out of 4013 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 4013 SELRPN: 2 atoms have been selected out of 4013 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 4013 SELRPN: 6 atoms have been selected out of 4013 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 4013 SELRPN: 2 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 2 atoms have been selected out of 4013 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 4013 SELRPN: 2 atoms have been selected out of 4013 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 4013 SELRPN: 2 atoms have been selected out of 4013 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 4013 SELRPN: 2 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 2 atoms have been selected out of 4013 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 4013 SELRPN: 2 atoms have been selected out of 4013 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 4013 SELRPN: 2 atoms have been selected out of 4013 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 4013 SELRPN: 2 atoms have been selected out of 4013 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 4013 SELRPN: 2 atoms have been selected out of 4013 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 4013 SELRPN: 6 atoms have been selected out of 4013 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 4013 SELRPN: 2 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 2 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 2 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 2 atoms have been selected out of 4013 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 4013 SELRPN: 2 atoms have been selected out of 4013 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 4013 SELRPN: 2 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 2 atoms have been selected out of 4013 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 4013 SELRPN: 2 atoms have been selected out of 4013 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 4013 SELRPN: 2 atoms have been selected out of 4013 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 4013 SELRPN: 6 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 3 atoms have been selected out of 4013 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 4013 SELRPN: 2 atoms have been selected out of 4013 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 4013 SELRPN: 6 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 2 atoms have been selected out of 4013 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 4013 SELRPN: 6 atoms have been selected out of 4013 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 4013 SELRPN: 2 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 6 atoms have been selected out of 4013 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 4013 SELRPN: 3 atoms have been selected out of 4013 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 4013 SELRPN: 3 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 2 atoms have been selected out of 4013 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 4013 SELRPN: 2 atoms have been selected out of 4013 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 4013 SELRPN: 6 atoms have been selected out of 4013 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 4013 SELRPN: 2 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 6 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 6 atoms have been selected out of 4013 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 4013 SELRPN: 6 atoms have been selected out of 4013 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 4013 SELRPN: 2 atoms have been selected out of 4013 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 4013 SELRPN: 6 atoms have been selected out of 4013 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 4013 SELRPN: 2 atoms have been selected out of 4013 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 4013 SELRPN: 6 atoms have been selected out of 4013 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 4013 SELRPN: 6 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 2 atoms have been selected out of 4013 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 4013 SELRPN: 6 atoms have been selected out of 4013 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 4013 SELRPN: 2 atoms have been selected out of 4013 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 4013 SELRPN: 2 atoms have been selected out of 4013 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 4013 SELRPN: 6 atoms have been selected out of 4013 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 4013 SELRPN: 2 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 6 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 2 atoms have been selected out of 4013 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 4013 SELRPN: 2 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 2 atoms have been selected out of 4013 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 4013 SELRPN: 6 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 6 atoms have been selected out of 4013 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 4013 SELRPN: 2 atoms have been selected out of 4013 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 4013 SELRPN: 6 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 6 atoms have been selected out of 4013 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 4013 SELRPN: 6 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 2 atoms have been selected out of 4013 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 4013 SELRPN: 2 atoms have been selected out of 4013 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 4013 SELRPN: 2 atoms have been selected out of 4013 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 4013 SELRPN: 2 atoms have been selected out of 4013 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 4013 SELRPN: 2 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 2 atoms have been selected out of 4013 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 4013 SELRPN: 2 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 2 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 2 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 2 atoms have been selected out of 4013 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 4013 SELRPN: 2 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 2 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 2 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 6 atoms have been selected out of 4013 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 4013 SELRPN: 6 atoms have been selected out of 4013 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 4013 SELRPN: 6 atoms have been selected out of 4013 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 4013 SELRPN: 2 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 2 atoms have been selected out of 4013 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 4013 SELRPN: 2 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 6 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 2 atoms have been selected out of 4013 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 4013 SELRPN: 2 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN> (segi " " and resi 2 and name n ) SELRPN: 1 atoms have been selected out of 4013 SELRPN> (segi " " and resi 2 and name ca ) SELRPN: 1 atoms have been selected out of 4013 SELRPN> (segi " " and resi 2 and name c ) SELRPN: 1 atoms have been selected out of 4013 force-constant= 1 -81 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 2 and name n ) SELRPN: 1 atoms have been selected out of 4013 SELRPN> (segi " " and resi 2 and name ca ) SELRPN: 1 atoms have been selected out of 4013 SELRPN> (segi " " and resi 2 and name c ) SELRPN: 1 atoms have been selected out of 4013 SELRPN> (segi " " and resi 3 and name n ) SELRPN: 1 atoms have been selected out of 4013 force-constant= 1 126 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 3 and name c ) SELRPN: 1 atoms have been selected out of 4013 SELRPN> (segi " " and resi 4 and name n ) SELRPN: 1 atoms have been selected out of 4013 SELRPN> (segi " " and resi 4 and name ca ) SELRPN: 1 atoms have been selected out of 4013 SELRPN> (segi " " and resi 4 and name c ) SELRPN: 1 atoms have been selected out of 4013 force-constant= 1 -117 25 2 DIHEDRAL>assign SELRPN> (segi " " and resi 4 and name n ) SELRPN: 1 atoms have been selected out of 4013 SELRPN> (segi " " and resi 4 and name ca ) SELRPN: 1 atoms have been selected out of 4013 SELRPN> (segi " " and resi 4 and name c ) SELRPN: 1 atoms have been selected out of 4013 SELRPN> (segi " " and resi 5 and name n ) SELRPN: 1 atoms have been selected out of 4013 force-constant= 1 142 20 2 DIHEDRAL>assign SELRPN> (segi " " and resi 4 and name c ) SELRPN: 1 atoms have been selected out of 4013 SELRPN> (segi " " and resi 5 and name n ) SELRPN: 1 atoms have been selected out of 4013 SELRPN> (segi " " and resi 5 and name ca ) SELRPN: 1 atoms have been selected out of 4013 SELRPN> (segi " " and resi 5 and name c ) SELRPN: 1 atoms have been selected out of 4013 force-constant= 1 -111 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 5 and name n ) SELRPN: 1 atoms have been selected out of 4013 SELRPN> (segi " " and resi 5 and name ca ) SELRPN: 1 atoms have been selected out of 4013 SELRPN> (segi " " and resi 5 and name c ) SELRPN: 1 atoms have been selected out of 4013 SELRPN> (segi " " and resi 6 and name n ) SELRPN: 1 atoms have been selected out of 4013 force-constant= 1 126 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 5 and name c ) SELRPN: 1 atoms have been selected out of 4013 SELRPN> (segi " " and resi 6 and name n ) SELRPN: 1 atoms have been selected out of 4013 SELRPN> (segi " " and resi 6 and name ca ) SELRPN: 1 atoms have been selected out of 4013 SELRPN> (segi " " and resi 6 and name c ) SELRPN: 1 atoms have been selected out of 4013 force-constant= 1 -92 22 2 DIHEDRAL>assign SELRPN> (segi " " and resi 6 and name n ) SELRPN: 1 atoms have been selected out of 4013 SELRPN> (segi " " and resi 6 and name ca ) SELRPN: 1 atoms have been selected out of 4013 SELRPN> (segi " " and resi 6 and name c ) SELRPN: 1 atoms have been selected out of 4013 SELRPN> (segi " " and resi 7 and name n ) SELRPN: 1 atoms have been selected out of 4013 force-constant= 1 129 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 6 and name c ) SELRPN: 1 atoms have been selected out of 4013 SELRPN> (segi " " and resi 7 and name n ) SELRPN: 1 atoms have been selected out of 4013 SELRPN> (segi " " and resi 7 and name ca ) SELRPN: 1 atoms have been selected out of 4013 SELRPN> (segi " " and resi 7 and name c ) SELRPN: 1 atoms have been selected out of 4013 force-constant= 1 -106 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 7 and name n ) SELRPN: 1 atoms have been selected out of 4013 SELRPN> (segi " " and resi 7 and name ca ) SELRPN: 1 atoms have been selected out of 4013 SELRPN> (segi " " and resi 7 and name c ) SELRPN: 1 atoms have been selected out of 4013 SELRPN> (segi " " and resi 8 and name n ) SELRPN: 1 atoms have been selected out of 4013 force-constant= 1 142 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 7 and name c ) SELRPN: 1 atoms have been selected out of 4013 SELRPN> (segi " " and resi 8 and name n ) SELRPN: 1 atoms have been selected out of 4013 SELRPN> (segi " " and resi 8 and name ca ) SELRPN: 1 atoms have been selected out of 4013 SELRPN> (segi " " and resi 8 and name c ) SELRPN: 1 atoms have been selected out of 4013 force-constant= 1 -129 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 8 and name n ) SELRPN: 1 atoms have been selected out of 4013 SELRPN> (segi " " and resi 8 and name ca ) SELRPN: 1 atoms have been selected out of 4013 SELRPN> (segi " " and resi 8 and name c ) SELRPN: 1 atoms have been selected out of 4013 SELRPN> (segi " " and resi 9 and name n ) SELRPN: 1 atoms have been selected out of 4013 force-constant= 1 133 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 8 and name c ) SELRPN: 1 atoms have been selected out of 4013 SELRPN> (segi " " and resi 9 and name n ) SELRPN: 1 atoms have been selected out of 4013 SELRPN> (segi " " and resi 9 and name ca ) SELRPN: 1 atoms have been selected out of 4013 SELRPN> (segi " " and resi 9 and name c ) SELRPN: 1 atoms have been selected out of 4013 force-constant= 1 -111 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 9 and name n ) SELRPN: 1 atoms have been selected out of 4013 SELRPN> (segi " " and resi 9 and name ca ) SELRPN: 1 atoms have been selected out of 4013 SELRPN> (segi " " and resi 9 and name c ) SELRPN: 1 atoms have been selected out of 4013 SELRPN> (segi " " and resi 10 and name n ) SELRPN: 1 atoms have been selected out of 4013 force-constant= 1 127 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 10 and name c ) SELRPN: 1 atoms have been selected out of 4013 SELRPN> (segi " " and resi 11 and name n ) SELRPN: 1 atoms have been selected out of 4013 SELRPN> (segi " " and resi 11 and name ca ) SELRPN: 1 atoms have been selected out of 4013 SELRPN> (segi " " and resi 11 and name c ) SELRPN: 1 atoms have been selected out of 4013 force-constant= 1 -131 22 2 DIHEDRAL>assign SELRPN> (segi " " and resi 11 and name n ) SELRPN: 1 atoms have been selected out of 4013 SELRPN> (segi " " and resi 11 and name ca ) SELRPN: 1 atoms have been selected out of 4013 SELRPN> (segi " " and resi 11 and name c ) SELRPN: 1 atoms have been selected out of 4013 SELRPN> (segi " " and resi 12 and name n ) SELRPN: 1 atoms have been selected out of 4013 force-constant= 1 155 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 13 and name c ) SELRPN: 1 atoms have been selected out of 4013 SELRPN> (segi " " and resi 14 and name n ) SELRPN: 1 atoms have been selected out of 4013 SELRPN> (segi " " and resi 14 and name ca ) SELRPN: 1 atoms have been selected out of 4013 SELRPN> (segi " " and resi 14 and name c ) SELRPN: 1 atoms have been selected out of 4013 force-constant= 1 -105 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 14 and name n ) SELRPN: 1 atoms have been selected out of 4013 SELRPN> (segi " " and resi 14 and name ca ) SELRPN: 1 atoms have been selected out of 4013 SELRPN> (segi " " and resi 14 and name c ) SELRPN: 1 atoms have been selected out of 4013 SELRPN> (segi " " and resi 15 and name n ) SELRPN: 1 atoms have been selected out of 4013 force-constant= 1 143 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 15 and name c ) SELRPN: 1 atoms have been selected out of 4013 SELRPN> (segi " " and resi 16 and name n ) SELRPN: 1 atoms have been selected out of 4013 SELRPN> (segi " " and resi 16 and name ca ) SELRPN: 1 atoms have been selected out of 4013 SELRPN> (segi " " and resi 16 and name c ) SELRPN: 1 atoms have been selected out of 4013 force-constant= 1 -109 24 2 DIHEDRAL>assign SELRPN> (segi " " and resi 16 and name n ) SELRPN: 1 atoms have been selected out of 4013 SELRPN> (segi " " and resi 16 and name ca ) SELRPN: 1 atoms have been selected out of 4013 SELRPN> (segi " " and resi 16 and name c ) SELRPN: 1 atoms have been selected out of 4013 SELRPN> (segi " " and resi 17 and name n ) SELRPN: 1 atoms have been selected out of 4013 force-constant= 1 125 27 2 DIHEDRAL>assign SELRPN> (segi " " and resi 17 and name n ) SELRPN: 1 atoms have been selected out of 4013 SELRPN> (segi " " and resi 17 and name ca ) SELRPN: 1 atoms have been selected out of 4013 SELRPN> (segi " " and resi 17 and name c ) SELRPN: 1 atoms have been selected out of 4013 SELRPN> (segi " " and resi 18 and name n ) SELRPN: 1 atoms have been selected out of 4013 force-constant= 1 133 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 17 and name c ) SELRPN: 1 atoms have been selected out of 4013 SELRPN> (segi " " and resi 18 and name n ) SELRPN: 1 atoms have been selected out of 4013 SELRPN> (segi " " and resi 18 and name ca ) SELRPN: 1 atoms have been selected out of 4013 SELRPN> (segi " " and resi 18 and name c ) SELRPN: 1 atoms have been selected out of 4013 force-constant= 1 -109 24 2 DIHEDRAL>assign SELRPN> (segi " " and resi 18 and name n ) SELRPN: 1 atoms have been selected out of 4013 SELRPN> (segi " " and resi 18 and name ca ) SELRPN: 1 atoms have been selected out of 4013 SELRPN> (segi " " and resi 18 and name c ) SELRPN: 1 atoms have been selected out of 4013 SELRPN> (segi " " and resi 19 and name n ) SELRPN: 1 atoms have been selected out of 4013 force-constant= 1 141 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 18 and name c ) SELRPN: 1 atoms have been selected out of 4013 SELRPN> (segi " " and resi 19 and name n ) SELRPN: 1 atoms have been selected out of 4013 SELRPN> (segi " " and resi 19 and name ca ) SELRPN: 1 atoms have been selected out of 4013 SELRPN> (segi " " and resi 19 and name c ) SELRPN: 1 atoms have been selected out of 4013 force-constant= 1 -96 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 19 and name n ) SELRPN: 1 atoms have been selected out of 4013 SELRPN> (segi " " and resi 19 and name ca ) SELRPN: 1 atoms have been selected out of 4013 SELRPN> (segi " " and resi 19 and name c ) SELRPN: 1 atoms have been selected out of 4013 SELRPN> (segi " " and resi 20 and name n ) SELRPN: 1 atoms have been selected out of 4013 force-constant= 1 133 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 19 and name c ) SELRPN: 1 atoms have been selected out of 4013 SELRPN> (segi " " and resi 20 and name n ) SELRPN: 1 atoms have been selected out of 4013 SELRPN> (segi " " and resi 20 and name ca ) SELRPN: 1 atoms have been selected out of 4013 SELRPN> (segi " " and resi 20 and name c ) SELRPN: 1 atoms have been selected out of 4013 force-constant= 1 -137 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 20 and name n ) SELRPN: 1 atoms have been selected out of 4013 SELRPN> (segi " " and resi 20 and name ca ) SELRPN: 1 atoms have been selected out of 4013 SELRPN> (segi " " and resi 20 and name c ) SELRPN: 1 atoms have been selected out of 4013 SELRPN> (segi " " and resi 21 and name n ) SELRPN: 1 atoms have been selected out of 4013 force-constant= 1 146 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 20 and name c ) SELRPN: 1 atoms have been selected out of 4013 SELRPN> (segi " " and resi 21 and name n ) SELRPN: 1 atoms have been selected out of 4013 SELRPN> (segi " " and resi 21 and name ca ) SELRPN: 1 atoms have been selected out of 4013 SELRPN> (segi " " and resi 21 and name c ) SELRPN: 1 atoms have been selected out of 4013 force-constant= 1 -105 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 21 and name n ) SELRPN: 1 atoms have been selected out of 4013 SELRPN> (segi " " and resi 21 and name ca ) SELRPN: 1 atoms have been selected out of 4013 SELRPN> (segi " " and resi 21 and name c ) SELRPN: 1 atoms have been selected out of 4013 SELRPN> (segi " " and resi 22 and name n ) SELRPN: 1 atoms have been selected out of 4013 force-constant= 1 133 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 21 and name c ) SELRPN: 1 atoms have been selected out of 4013 SELRPN> (segi " " and resi 22 and name n ) SELRPN: 1 atoms have been selected out of 4013 SELRPN> (segi " " and resi 22 and name ca ) SELRPN: 1 atoms have been selected out of 4013 SELRPN> (segi " " and resi 22 and name c ) SELRPN: 1 atoms have been selected out of 4013 force-constant= 1 -140 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 22 and name n ) SELRPN: 1 atoms have been selected out of 4013 SELRPN> (segi " " and resi 22 and name ca ) SELRPN: 1 atoms have been selected out of 4013 SELRPN> (segi " " and resi 22 and name c ) SELRPN: 1 atoms have been selected out of 4013 SELRPN> (segi " " and resi 23 and name n ) SELRPN: 1 atoms have been selected out of 4013 force-constant= 1 151 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 23 and name n ) SELRPN: 1 atoms have been selected out of 4013 SELRPN> (segi " " and resi 23 and name ca ) SELRPN: 1 atoms have been selected out of 4013 SELRPN> (segi " " and resi 23 and name c ) SELRPN: 1 atoms have been selected out of 4013 SELRPN> (segi " " and resi 24 and name n ) SELRPN: 1 atoms have been selected out of 4013 force-constant= 1 132 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 26 and name c ) SELRPN: 1 atoms have been selected out of 4013 SELRPN> (segi " " and resi 27 and name n ) SELRPN: 1 atoms have been selected out of 4013 SELRPN> (segi " " and resi 27 and name ca ) SELRPN: 1 atoms have been selected out of 4013 SELRPN> (segi " " and resi 27 and name c ) SELRPN: 1 atoms have been selected out of 4013 force-constant= 1 -109 25 2 DIHEDRAL>assign SELRPN> (segi " " and resi 27 and name n ) SELRPN: 1 atoms have been selected out of 4013 SELRPN> (segi " " and resi 27 and name ca ) SELRPN: 1 atoms have been selected out of 4013 SELRPN> (segi " " and resi 27 and name c ) SELRPN: 1 atoms have been selected out of 4013 SELRPN> (segi " " and resi 28 and name n ) SELRPN: 1 atoms have been selected out of 4013 force-constant= 1 150 35 2 DIHEDRAL>assign SELRPN> (segi " " and resi 27 and name c ) SELRPN: 1 atoms have been selected out of 4013 SELRPN> (segi " " and resi 28 and name n ) SELRPN: 1 atoms have been selected out of 4013 SELRPN> (segi " " and resi 28 and name ca ) SELRPN: 1 atoms have been selected out of 4013 SELRPN> (segi " " and resi 28 and name c ) SELRPN: 1 atoms have been selected out of 4013 force-constant= 1 -63 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 28 and name n ) SELRPN: 1 atoms have been selected out of 4013 SELRPN> (segi " " and resi 28 and name ca ) SELRPN: 1 atoms have been selected out of 4013 SELRPN> (segi " " and resi 28 and name c ) SELRPN: 1 atoms have been selected out of 4013 SELRPN> (segi " " and resi 29 and name n ) SELRPN: 1 atoms have been selected out of 4013 force-constant= 1 -33 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 28 and name c ) SELRPN: 1 atoms have been selected out of 4013 SELRPN> (segi " " and resi 29 and name n ) SELRPN: 1 atoms have been selected out of 4013 SELRPN> (segi " " and resi 29 and name ca ) SELRPN: 1 atoms have been selected out of 4013 SELRPN> (segi " " and resi 29 and name c ) SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN> (segi " " and resi 29 and name ca ) SELRPN: 1 atoms have been selected out of 4013 SELRPN> (segi " " and resi 29 and name c ) SELRPN: 1 atoms have been selected out of 4013 SELRPN> (segi " " and resi 30 and name n ) SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN> (segi " " and resi 30 and name n ) SELRPN: 1 atoms have been selected out of 4013 SELRPN> (segi " " and resi 30 and name ca ) SELRPN: 1 atoms have been selected out of 4013 SELRPN> (segi " " and resi 30 and name c ) SELRPN: 1 atoms have been selected out of 4013 force-constant= 1 -66 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 30 and name n ) SELRPN: 1 atoms have been selected out of 4013 SELRPN> (segi " " and resi 30 and name ca ) SELRPN: 1 atoms have been selected out of 4013 SELRPN> (segi " " and resi 30 and name c ) SELRPN: 1 atoms have been selected out of 4013 SELRPN> (segi " " and resi 31 and name n ) SELRPN: 1 atoms have been selected out of 4013 force-constant= 1 -35 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 30 and name c ) SELRPN: 1 atoms have been selected out of 4013 SELRPN> (segi " " and resi 31 and name n ) SELRPN: 1 atoms have been selected out of 4013 SELRPN> (segi " " and resi 31 and name ca ) SELRPN: 1 atoms have been selected out of 4013 SELRPN> (segi " " and resi 31 and name c ) SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN> (segi " " and resi 31 and name ca ) SELRPN: 1 atoms have been selected out of 4013 SELRPN> (segi " " and resi 31 and name c ) SELRPN: 1 atoms have been selected out of 4013 SELRPN> (segi " " and resi 32 and name n ) SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN> (segi " " and resi 32 and name n ) SELRPN: 1 atoms have been selected out of 4013 SELRPN> (segi " " and resi 32 and name ca ) SELRPN: 1 atoms have been selected out of 4013 SELRPN> (segi " " and resi 32 and name c ) SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN> (segi " " and resi 32 and name ca ) SELRPN: 1 atoms have been selected out of 4013 SELRPN> (segi " " and resi 32 and name c ) SELRPN: 1 atoms have been selected out of 4013 SELRPN> (segi " " and resi 33 and name n ) SELRPN: 1 atoms have been selected out of 4013 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 4013 SELRPN> (segi " " and resi 33 and name n ) SELRPN: 1 atoms have been selected out of 4013 SELRPN> (segi " " and resi 33 and name ca ) SELRPN: 1 atoms have been selected out of 4013 SELRPN> (segi " " and resi 33 and name c ) SELRPN: 1 atoms have been selected out of 4013 force-constant= 1 -69 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 33 and name n ) SELRPN: 1 atoms have been selected out of 4013 SELRPN> (segi " " and resi 33 and name ca ) SELRPN: 1 atoms have been selected out of 4013 SELRPN> (segi " " and resi 33 and name c ) SELRPN: 1 atoms have been selected out of 4013 SELRPN> (segi " " and resi 34 and name n ) SELRPN: 1 atoms have been selected out of 4013 force-constant= 1 -35 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 33 and name c ) SELRPN: 1 atoms have been selected out of 4013 SELRPN> (segi " " and resi 34 and name n ) SELRPN: 1 atoms have been selected out of 4013 SELRPN> (segi " " and resi 34 and name ca ) SELRPN: 1 atoms have been selected out of 4013 SELRPN> (segi " " and resi 34 and name c ) SELRPN: 1 atoms have been selected out of 4013 force-constant= 1 -74 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 34 and name n ) SELRPN: 1 atoms have been selected out of 4013 SELRPN> (segi " " and resi 34 and name ca ) SELRPN: 1 atoms have been selected out of 4013 SELRPN> (segi " " and resi 34 and name c ) SELRPN: 1 atoms have been selected out of 4013 SELRPN> (segi " " and resi 35 and name n ) SELRPN: 1 atoms have been selected out of 4013 force-constant= 1 -32 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 34 and name c ) SELRPN: 1 atoms have been selected out of 4013 SELRPN> (segi " " and resi 35 and name n ) SELRPN: 1 atoms have been selected out of 4013 SELRPN> (segi " " and resi 35 and name ca ) SELRPN: 1 atoms have been selected out of 4013 SELRPN> (segi " " and resi 35 and name c ) SELRPN: 1 atoms have been selected out of 4013 force-constant= 1 -67 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 35 and name n ) SELRPN: 1 atoms have been selected out of 4013 SELRPN> (segi " " and resi 35 and name ca ) SELRPN: 1 atoms have been selected out of 4013 SELRPN> (segi " " and resi 35 and name c ) SELRPN: 1 atoms have been selected out of 4013 SELRPN> (segi " " and resi 36 and name n ) SELRPN: 1 atoms have been selected out of 4013 force-constant= 1 -40 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 35 and name c ) SELRPN: 1 atoms have been selected out of 4013 SELRPN> (segi " " and resi 36 and name n ) SELRPN: 1 atoms have been selected out of 4013 SELRPN> (segi " " and resi 36 and name ca ) SELRPN: 1 atoms have been selected out of 4013 SELRPN> (segi " " and resi 36 and name c ) SELRPN: 1 atoms have been selected out of 4013 force-constant= 1 -65 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 36 and name n ) SELRPN: 1 atoms have been selected out of 4013 SELRPN> (segi " " and resi 36 and name ca ) SELRPN: 1 atoms have been selected out of 4013 SELRPN> (segi " " and resi 36 and name c ) SELRPN: 1 atoms have been selected out of 4013 SELRPN> (segi " " and resi 37 and name n ) SELRPN: 1 atoms have been selected out of 4013 force-constant= 1 -42 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 36 and name c ) SELRPN: 1 atoms have been selected out of 4013 SELRPN> (segi " " and resi 37 and name n ) SELRPN: 1 atoms have been selected out of 4013 SELRPN> (segi " " and resi 37 and name ca ) SELRPN: 1 atoms have been selected out of 4013 SELRPN> (segi " " and resi 37 and name c ) SELRPN: 1 atoms have been selected out of 4013 force-constant= 1 -65 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 37 and name n ) SELRPN: 1 atoms have been selected out of 4013 SELRPN> (segi " " and resi 37 and name ca ) SELRPN: 1 atoms have been selected out of 4013 SELRPN> (segi " " and resi 37 and name c ) SELRPN: 1 atoms have been selected out of 4013 SELRPN> (segi " " and resi 38 and name n ) SELRPN: 1 atoms have been selected out of 4013 force-constant= 1 -36 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 37 and name c ) SELRPN: 1 atoms have been selected out of 4013 SELRPN> (segi " " and resi 38 and name n ) SELRPN: 1 atoms have been selected out of 4013 SELRPN> (segi " " and resi 38 and name ca ) SELRPN: 1 atoms have been selected out of 4013 SELRPN> (segi " " and resi 38 and name c ) SELRPN: 1 atoms have been selected out of 4013 force-constant= 1 -73 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 38 and name n ) SELRPN: 1 atoms have been selected out of 4013 SELRPN> (segi " " and resi 38 and name ca ) SELRPN: 1 atoms have been selected out of 4013 SELRPN> (segi " " and resi 38 and name c ) SELRPN: 1 atoms have been selected out of 4013 SELRPN> (segi " " and resi 39 and name n ) SELRPN: 1 atoms have been selected out of 4013 force-constant= 1 -31 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 38 and name c ) SELRPN: 1 atoms have been selected out of 4013 SELRPN> (segi " " and resi 39 and name n ) SELRPN: 1 atoms have been selected out of 4013 SELRPN> (segi " " and resi 39 and name ca ) SELRPN: 1 atoms have been selected out of 4013 SELRPN> (segi " " and resi 39 and name c ) SELRPN: 1 atoms have been selected out of 4013 force-constant= 1 -98 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 39 and name n ) SELRPN: 1 atoms have been selected out of 4013 SELRPN> (segi " " and resi 39 and name ca ) SELRPN: 1 atoms have been selected out of 4013 SELRPN> (segi " " and resi 39 and name c ) SELRPN: 1 atoms have been selected out of 4013 SELRPN> (segi " " and resi 40 and name n ) SELRPN: 1 atoms have been selected out of 4013 force-constant= 1 -3 24 2 DIHEDRAL>assign SELRPN> (segi " " and resi 42 and name c ) SELRPN: 1 atoms have been selected out of 4013 SELRPN> (segi " " and resi 43 and name n ) SELRPN: 1 atoms have been selected out of 4013 SELRPN> (segi " " and resi 43 and name ca ) SELRPN: 1 atoms have been selected out of 4013 SELRPN> (segi " " and resi 43 and name c ) SELRPN: 1 atoms have been selected out of 4013 force-constant= 1 -74 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 43 and name n ) SELRPN: 1 atoms have been selected out of 4013 SELRPN> (segi " " and resi 43 and name ca ) SELRPN: 1 atoms have been selected out of 4013 SELRPN> (segi " " and resi 43 and name c ) SELRPN: 1 atoms have been selected out of 4013 SELRPN> (segi " " and resi 44 and name n ) SELRPN: 1 atoms have been selected out of 4013 force-constant= 1 -30 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 43 and name c ) SELRPN: 1 atoms have been selected out of 4013 SELRPN> (segi " " and resi 44 and name n ) SELRPN: 1 atoms have been selected out of 4013 SELRPN> (segi " " and resi 44 and name ca ) SELRPN: 1 atoms have been selected out of 4013 SELRPN> (segi " " and resi 44 and name c ) SELRPN: 1 atoms have been selected out of 4013 force-constant= 1 -79 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 44 and name n ) SELRPN: 1 atoms have been selected out of 4013 SELRPN> (segi " " and resi 44 and name ca ) SELRPN: 1 atoms have been selected out of 4013 SELRPN> (segi " " and resi 44 and name c ) SELRPN: 1 atoms have been selected out of 4013 SELRPN> (segi " " and resi 45 and name n ) SELRPN: 1 atoms have been selected out of 4013 force-constant= 1 -23 22 2 DIHEDRAL>assign SELRPN> (segi " " and resi 45 and name c ) SELRPN: 1 atoms have been selected out of 4013 SELRPN> (segi " " and resi 46 and name n ) SELRPN: 1 atoms have been selected out of 4013 SELRPN> (segi " " and resi 46 and name ca ) SELRPN: 1 atoms have been selected out of 4013 SELRPN> (segi " " and resi 46 and name c ) SELRPN: 1 atoms have been selected out of 4013 force-constant= 1 -120 23 2 DIHEDRAL>assign SELRPN> (segi " " and resi 46 and name n ) SELRPN: 1 atoms have been selected out of 4013 SELRPN> (segi " " and resi 46 and name ca ) SELRPN: 1 atoms have been selected out of 4013 SELRPN> (segi " " and resi 46 and name c ) SELRPN: 1 atoms have been selected out of 4013 SELRPN> (segi " " and resi 47 and name n ) SELRPN: 1 atoms have been selected out of 4013 force-constant= 1 133 20 2 DIHEDRAL>assign SELRPN> (segi " " and resi 46 and name c ) SELRPN: 1 atoms have been selected out of 4013 SELRPN> (segi " " and resi 47 and name n ) SELRPN: 1 atoms have been selected out of 4013 SELRPN> (segi " " and resi 47 and name ca ) SELRPN: 1 atoms have been selected out of 4013 SELRPN> (segi " " and resi 47 and name c ) SELRPN: 1 atoms have been selected out of 4013 force-constant= 1 -112 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 47 and name n ) SELRPN: 1 atoms have been selected out of 4013 SELRPN> (segi " " and resi 47 and name ca ) SELRPN: 1 atoms have been selected out of 4013 SELRPN> (segi " " and resi 47 and name c ) SELRPN: 1 atoms have been selected out of 4013 SELRPN> (segi " " and resi 48 and name n ) SELRPN: 1 atoms have been selected out of 4013 force-constant= 1 131 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 47 and name c ) SELRPN: 1 atoms have been selected out of 4013 SELRPN> (segi " " and resi 48 and name n ) SELRPN: 1 atoms have been selected out of 4013 SELRPN> (segi " " and resi 48 and name ca ) SELRPN: 1 atoms have been selected out of 4013 SELRPN> (segi " " and resi 48 and name c ) SELRPN: 1 atoms have been selected out of 4013 force-constant= 1 -108 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 48 and name n ) SELRPN: 1 atoms have been selected out of 4013 SELRPN> (segi " " and resi 48 and name ca ) SELRPN: 1 atoms have been selected out of 4013 SELRPN> (segi " " and resi 48 and name c ) SELRPN: 1 atoms have been selected out of 4013 SELRPN> (segi " " and resi 49 and name n ) SELRPN: 1 atoms have been selected out of 4013 force-constant= 1 130 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 48 and name c ) SELRPN: 1 atoms have been selected out of 4013 SELRPN> (segi " " and resi 49 and name n ) SELRPN: 1 atoms have been selected out of 4013 SELRPN> (segi " " and resi 49 and name ca ) SELRPN: 1 atoms have been selected out of 4013 SELRPN> (segi " " and resi 49 and name c ) SELRPN: 1 atoms have been selected out of 4013 force-constant= 1 -128 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 49 and name n ) SELRPN: 1 atoms have been selected out of 4013 SELRPN> (segi " " and resi 49 and name ca ) SELRPN: 1 atoms have been selected out of 4013 SELRPN> (segi " " and resi 49 and name c ) SELRPN: 1 atoms have been selected out of 4013 SELRPN> (segi " " and resi 50 and name n ) SELRPN: 1 atoms have been selected out of 4013 force-constant= 1 150 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 49 and name c ) SELRPN: 1 atoms have been selected out of 4013 SELRPN> (segi " " and resi 50 and name n ) SELRPN: 1 atoms have been selected out of 4013 SELRPN> (segi " " and resi 50 and name ca ) SELRPN: 1 atoms have been selected out of 4013 SELRPN> (segi " " and resi 50 and name c ) SELRPN: 1 atoms have been selected out of 4013 force-constant= 1 -123 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 50 and name n ) SELRPN: 1 atoms have been selected out of 4013 SELRPN> (segi " " and resi 50 and name ca ) SELRPN: 1 atoms have been selected out of 4013 SELRPN> (segi " " and resi 50 and name c ) SELRPN: 1 atoms have been selected out of 4013 SELRPN> (segi " " and resi 51 and name n ) SELRPN: 1 atoms have been selected out of 4013 force-constant= 1 121 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 50 and name c ) SELRPN: 1 atoms have been selected out of 4013 SELRPN> (segi " " and resi 51 and name n ) SELRPN: 1 atoms have been selected out of 4013 SELRPN> (segi " " and resi 51 and name ca ) SELRPN: 1 atoms have been selected out of 4013 SELRPN> (segi " " and resi 51 and name c ) SELRPN: 1 atoms have been selected out of 4013 force-constant= 1 -110 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 51 and name n ) SELRPN: 1 atoms have been selected out of 4013 SELRPN> (segi " " and resi 51 and name ca ) SELRPN: 1 atoms have been selected out of 4013 SELRPN> (segi " " and resi 51 and name c ) SELRPN: 1 atoms have been selected out of 4013 SELRPN> (segi " " and resi 52 and name n ) SELRPN: 1 atoms have been selected out of 4013 force-constant= 1 146 23 2 DIHEDRAL>assign SELRPN> (segi " " and resi 56 and name c ) SELRPN: 1 atoms have been selected out of 4013 SELRPN> (segi " " and resi 57 and name n ) SELRPN: 1 atoms have been selected out of 4013 SELRPN> (segi " " and resi 57 and name ca ) SELRPN: 1 atoms have been selected out of 4013 SELRPN> (segi " " and resi 57 and name c ) SELRPN: 1 atoms have been selected out of 4013 force-constant= 1 -70 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 57 and name n ) SELRPN: 1 atoms have been selected out of 4013 SELRPN> (segi " " and resi 57 and name ca ) SELRPN: 1 atoms have been selected out of 4013 SELRPN> (segi " " and resi 57 and name c ) SELRPN: 1 atoms have been selected out of 4013 SELRPN> (segi " " and resi 58 and name n ) SELRPN: 1 atoms have been selected out of 4013 force-constant= 1 131 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 57 and name c ) SELRPN: 1 atoms have been selected out of 4013 SELRPN> (segi " " and resi 58 and name n ) SELRPN: 1 atoms have been selected out of 4013 SELRPN> (segi " " and resi 58 and name ca ) SELRPN: 1 atoms have been selected out of 4013 SELRPN> (segi " " and resi 58 and name c ) SELRPN: 1 atoms have been selected out of 4013 force-constant= 1 -94 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 58 and name n ) SELRPN: 1 atoms have been selected out of 4013 SELRPN> (segi " " and resi 58 and name ca ) SELRPN: 1 atoms have been selected out of 4013 SELRPN> (segi " " and resi 58 and name c ) SELRPN: 1 atoms have been selected out of 4013 SELRPN> (segi " " and resi 59 and name n ) SELRPN: 1 atoms have been selected out of 4013 force-constant= 1 -31 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 59 and name c ) SELRPN: 1 atoms have been selected out of 4013 SELRPN> (segi " " and resi 60 and name n ) SELRPN: 1 atoms have been selected out of 4013 SELRPN> (segi " " and resi 60 and name ca ) SELRPN: 1 atoms have been selected out of 4013 SELRPN> (segi " " and resi 60 and name c ) SELRPN: 1 atoms have been selected out of 4013 force-constant= 1 -112 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 60 and name n ) SELRPN: 1 atoms have been selected out of 4013 SELRPN> (segi " " and resi 60 and name ca ) SELRPN: 1 atoms have been selected out of 4013 SELRPN> (segi " " and resi 60 and name c ) SELRPN: 1 atoms have been selected out of 4013 SELRPN> (segi " " and resi 61 and name n ) SELRPN: 1 atoms have been selected out of 4013 force-constant= 1 132 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 61 and name c ) SELRPN: 1 atoms have been selected out of 4013 SELRPN> (segi " " and resi 62 and name n ) SELRPN: 1 atoms have been selected out of 4013 SELRPN> (segi " " and resi 62 and name ca ) SELRPN: 1 atoms have been selected out of 4013 SELRPN> (segi " " and resi 62 and name c ) SELRPN: 1 atoms have been selected out of 4013 force-constant= 1 93 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 62 and name n ) SELRPN: 1 atoms have been selected out of 4013 SELRPN> (segi " " and resi 62 and name ca ) SELRPN: 1 atoms have been selected out of 4013 SELRPN> (segi " " and resi 62 and name c ) SELRPN: 1 atoms have been selected out of 4013 SELRPN> (segi " " and resi 63 and name n ) SELRPN: 1 atoms have been selected out of 4013 force-constant= 1 8 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 66 and name c ) SELRPN: 1 atoms have been selected out of 4013 SELRPN> (segi " " and resi 67 and name n ) SELRPN: 1 atoms have been selected out of 4013 SELRPN> (segi " " and resi 67 and name ca ) SELRPN: 1 atoms have been selected out of 4013 SELRPN> (segi " " and resi 67 and name c ) SELRPN: 1 atoms have been selected out of 4013 force-constant= 1 -105 29 2 DIHEDRAL>assign SELRPN> (segi " " and resi 67 and name n ) SELRPN: 1 atoms have been selected out of 4013 SELRPN> (segi " " and resi 67 and name ca ) SELRPN: 1 atoms have been selected out of 4013 SELRPN> (segi " " and resi 67 and name c ) SELRPN: 1 atoms have been selected out of 4013 SELRPN> (segi " " and resi 68 and name n ) SELRPN: 1 atoms have been selected out of 4013 force-constant= 1 165 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 67 and name c ) SELRPN: 1 atoms have been selected out of 4013 SELRPN> (segi " " and resi 68 and name n ) SELRPN: 1 atoms have been selected out of 4013 SELRPN> (segi " " and resi 68 and name ca ) SELRPN: 1 atoms have been selected out of 4013 SELRPN> (segi " " and resi 68 and name c ) SELRPN: 1 atoms have been selected out of 4013 force-constant= 1 -61 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 68 and name n ) SELRPN: 1 atoms have been selected out of 4013 SELRPN> (segi " " and resi 68 and name ca ) SELRPN: 1 atoms have been selected out of 4013 SELRPN> (segi " " and resi 68 and name c ) SELRPN: 1 atoms have been selected out of 4013 SELRPN> (segi " " and resi 69 and name n ) SELRPN: 1 atoms have been selected out of 4013 force-constant= 1 -36 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 68 and name c ) SELRPN: 1 atoms have been selected out of 4013 SELRPN> (segi " " and resi 69 and name n ) SELRPN: 1 atoms have been selected out of 4013 SELRPN> (segi " " and resi 69 and name ca ) SELRPN: 1 atoms have been selected out of 4013 SELRPN> (segi " " and resi 69 and name c ) SELRPN: 1 atoms have been selected out of 4013 force-constant= 1 -65 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 69 and name n ) SELRPN: 1 atoms have been selected out of 4013 SELRPN> (segi " " and resi 69 and name ca ) SELRPN: 1 atoms have been selected out of 4013 SELRPN> (segi " " and resi 69 and name c ) SELRPN: 1 atoms have been selected out of 4013 SELRPN> (segi " " and resi 70 and name n ) SELRPN: 1 atoms have been selected out of 4013 force-constant= 1 -37 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 69 and name c ) SELRPN: 1 atoms have been selected out of 4013 SELRPN> (segi " " and resi 70 and name n ) SELRPN: 1 atoms have been selected out of 4013 SELRPN> (segi " " and resi 70 and name ca ) SELRPN: 1 atoms have been selected out of 4013 SELRPN> (segi " " and resi 70 and name c ) SELRPN: 1 atoms have been selected out of 4013 force-constant= 1 -68 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 70 and name n ) SELRPN: 1 atoms have been selected out of 4013 SELRPN> (segi " " and resi 70 and name ca ) SELRPN: 1 atoms have been selected out of 4013 SELRPN> (segi " " and resi 70 and name c ) SELRPN: 1 atoms have been selected out of 4013 SELRPN> (segi " " and resi 71 and name n ) SELRPN: 1 atoms have been selected out of 4013 force-constant= 1 -29 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 70 and name c ) SELRPN: 1 atoms have been selected out of 4013 SELRPN> (segi " " and resi 71 and name n ) SELRPN: 1 atoms have been selected out of 4013 SELRPN> (segi " " and resi 71 and name ca ) SELRPN: 1 atoms have been selected out of 4013 SELRPN> (segi " " and resi 71 and name c ) SELRPN: 1 atoms have been selected out of 4013 force-constant= 1 -89 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 71 and name n ) SELRPN: 1 atoms have been selected out of 4013 SELRPN> (segi " " and resi 71 and name ca ) SELRPN: 1 atoms have been selected out of 4013 SELRPN> (segi " " and resi 71 and name c ) SELRPN: 1 atoms have been selected out of 4013 SELRPN> (segi " " and resi 72 and name n ) SELRPN: 1 atoms have been selected out of 4013 force-constant= 1 3 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 75 and name c ) SELRPN: 1 atoms have been selected out of 4013 SELRPN> (segi " " and resi 76 and name n ) SELRPN: 1 atoms have been selected out of 4013 SELRPN> (segi " " and resi 76 and name ca ) SELRPN: 1 atoms have been selected out of 4013 SELRPN> (segi " " and resi 76 and name c ) SELRPN: 1 atoms have been selected out of 4013 force-constant= 1 86 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 76 and name n ) SELRPN: 1 atoms have been selected out of 4013 SELRPN> (segi " " and resi 76 and name ca ) SELRPN: 1 atoms have been selected out of 4013 SELRPN> (segi " " and resi 76 and name c ) SELRPN: 1 atoms have been selected out of 4013 SELRPN> (segi " " and resi 77 and name n ) SELRPN: 1 atoms have been selected out of 4013 force-constant= 1 1 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 76 and name c ) SELRPN: 1 atoms have been selected out of 4013 SELRPN> (segi " " and resi 77 and name n ) SELRPN: 1 atoms have been selected out of 4013 SELRPN> (segi " " and resi 77 and name ca ) SELRPN: 1 atoms have been selected out of 4013 SELRPN> (segi " " and resi 77 and name c ) SELRPN: 1 atoms have been selected out of 4013 force-constant= 1 -90 28 2 DIHEDRAL>assign SELRPN> (segi " " and resi 77 and name n ) SELRPN: 1 atoms have been selected out of 4013 SELRPN> (segi " " and resi 77 and name ca ) SELRPN: 1 atoms have been selected out of 4013 SELRPN> (segi " " and resi 77 and name c ) SELRPN: 1 atoms have been selected out of 4013 SELRPN> (segi " " and resi 78 and name n ) SELRPN: 1 atoms have been selected out of 4013 force-constant= 1 137 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 77 and name c ) SELRPN: 1 atoms have been selected out of 4013 SELRPN> (segi " " and resi 78 and name n ) SELRPN: 1 atoms have been selected out of 4013 SELRPN> (segi " " and resi 78 and name ca ) SELRPN: 1 atoms have been selected out of 4013 SELRPN> (segi " " and resi 78 and name c ) SELRPN: 1 atoms have been selected out of 4013 force-constant= 1 -122 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 78 and name n ) SELRPN: 1 atoms have been selected out of 4013 SELRPN> (segi " " and resi 78 and name ca ) SELRPN: 1 atoms have been selected out of 4013 SELRPN> (segi " " and resi 78 and name c ) SELRPN: 1 atoms have been selected out of 4013 SELRPN> (segi " " and resi 79 and name n ) SELRPN: 1 atoms have been selected out of 4013 force-constant= 1 138 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 78 and name c ) SELRPN: 1 atoms have been selected out of 4013 SELRPN> (segi " " and resi 79 and name n ) SELRPN: 1 atoms have been selected out of 4013 SELRPN> (segi " " and resi 79 and name ca ) SELRPN: 1 atoms have been selected out of 4013 SELRPN> (segi " " and resi 79 and name c ) SELRPN: 1 atoms have been selected out of 4013 force-constant= 1 -114 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 79 and name n ) SELRPN: 1 atoms have been selected out of 4013 SELRPN> (segi " " and resi 79 and name ca ) SELRPN: 1 atoms have been selected out of 4013 SELRPN> (segi " " and resi 79 and name c ) SELRPN: 1 atoms have been selected out of 4013 SELRPN> (segi " " and resi 80 and name n ) SELRPN: 1 atoms have been selected out of 4013 force-constant= 1 125 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 79 and name c ) SELRPN: 1 atoms have been selected out of 4013 SELRPN> (segi " " and resi 80 and name n ) SELRPN: 1 atoms have been selected out of 4013 SELRPN> (segi " " and resi 80 and name ca ) SELRPN: 1 atoms have been selected out of 4013 SELRPN> (segi " " and resi 80 and name c ) SELRPN: 1 atoms have been selected out of 4013 force-constant= 1 -112 20 2 DIHEDRAL>assign SELRPN> (segi " " and resi 80 and name n ) SELRPN: 1 atoms have been selected out of 4013 SELRPN> (segi " " and resi 80 and name ca ) SELRPN: 1 atoms have been selected out of 4013 SELRPN> (segi " " and resi 80 and name c ) SELRPN: 1 atoms have been selected out of 4013 SELRPN> (segi " " and resi 81 and name n ) SELRPN: 1 atoms have been selected out of 4013 force-constant= 1 132 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 80 and name c ) SELRPN: 1 atoms have been selected out of 4013 SELRPN> (segi " " and resi 81 and name n ) SELRPN: 1 atoms have been selected out of 4013 SELRPN> (segi " " and resi 81 and name ca ) SELRPN: 1 atoms have been selected out of 4013 SELRPN> (segi " " and resi 81 and name c ) SELRPN: 1 atoms have been selected out of 4013 force-constant= 1 -112 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 81 and name n ) SELRPN: 1 atoms have been selected out of 4013 SELRPN> (segi " " and resi 81 and name ca ) SELRPN: 1 atoms have been selected out of 4013 SELRPN> (segi " " and resi 81 and name c ) SELRPN: 1 atoms have been selected out of 4013 SELRPN> (segi " " and resi 82 and name n ) SELRPN: 1 atoms have been selected out of 4013 force-constant= 1 132 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 81 and name c ) SELRPN: 1 atoms have been selected out of 4013 SELRPN> (segi " " and resi 82 and name n ) SELRPN: 1 atoms have been selected out of 4013 SELRPN> (segi " " and resi 82 and name ca ) SELRPN: 1 atoms have been selected out of 4013 SELRPN> (segi " " and resi 82 and name c ) SELRPN: 1 atoms have been selected out of 4013 force-constant= 1 -133 28 2 DIHEDRAL>assign SELRPN> (segi " " and resi 82 and name n ) SELRPN: 1 atoms have been selected out of 4013 SELRPN> (segi " " and resi 82 and name ca ) SELRPN: 1 atoms have been selected out of 4013 SELRPN> (segi " " and resi 82 and name c ) SELRPN: 1 atoms have been selected out of 4013 SELRPN> (segi " " and resi 83 and name n ) SELRPN: 1 atoms have been selected out of 4013 force-constant= 1 148 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 82 and name c ) SELRPN: 1 atoms have been selected out of 4013 SELRPN> (segi " " and resi 83 and name n ) SELRPN: 1 atoms have been selected out of 4013 SELRPN> (segi " " and resi 83 and name ca ) SELRPN: 1 atoms have been selected out of 4013 SELRPN> (segi " " and resi 83 and name c ) SELRPN: 1 atoms have been selected out of 4013 force-constant= 1 -92 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 83 and name n ) SELRPN: 1 atoms have been selected out of 4013 SELRPN> (segi " " and resi 83 and name ca ) SELRPN: 1 atoms have been selected out of 4013 SELRPN> (segi " " and resi 83 and name c ) SELRPN: 1 atoms have been selected out of 4013 SELRPN> (segi " " and resi 84 and name n ) SELRPN: 1 atoms have been selected out of 4013 force-constant= 1 126 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 84 and name c ) SELRPN: 1 atoms have been selected out of 4013 SELRPN> (segi " " and resi 85 and name n ) SELRPN: 1 atoms have been selected out of 4013 SELRPN> (segi " " and resi 85 and name ca ) SELRPN: 1 atoms have been selected out of 4013 SELRPN> (segi " " and resi 85 and name c ) SELRPN: 1 atoms have been selected out of 4013 force-constant= 1 -78 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 85 and name n ) SELRPN: 1 atoms have been selected out of 4013 SELRPN> (segi " " and resi 85 and name ca ) SELRPN: 1 atoms have been selected out of 4013 SELRPN> (segi " " and resi 85 and name c ) SELRPN: 1 atoms have been selected out of 4013 SELRPN> (segi " " and resi 86 and name n ) SELRPN: 1 atoms have been selected out of 4013 force-constant= 1 -9 22 2 DIHEDRAL>assign SELRPN> (segi " " and resi 85 and name c ) SELRPN: 1 atoms have been selected out of 4013 SELRPN> (segi " " and resi 86 and name n ) SELRPN: 1 atoms have been selected out of 4013 SELRPN> (segi " " and resi 86 and name ca ) SELRPN: 1 atoms have been selected out of 4013 SELRPN> (segi " " and resi 86 and name c ) SELRPN: 1 atoms have been selected out of 4013 force-constant= 1 -98 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 86 and name n ) SELRPN: 1 atoms have been selected out of 4013 SELRPN> (segi " " and resi 86 and name ca ) SELRPN: 1 atoms have been selected out of 4013 SELRPN> (segi " " and resi 86 and name c ) SELRPN: 1 atoms have been selected out of 4013 SELRPN> (segi " " and resi 87 and name n ) SELRPN: 1 atoms have been selected out of 4013 force-constant= 1 6 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 87 and name c ) SELRPN: 1 atoms have been selected out of 4013 SELRPN> (segi " " and resi 88 and name n ) SELRPN: 1 atoms have been selected out of 4013 SELRPN> (segi " " and resi 88 and name ca ) SELRPN: 1 atoms have been selected out of 4013 SELRPN> (segi " " and resi 88 and name c ) SELRPN: 1 atoms have been selected out of 4013 force-constant= 1 -82 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 88 and name n ) SELRPN: 1 atoms have been selected out of 4013 SELRPN> (segi " " and resi 88 and name ca ) SELRPN: 1 atoms have been selected out of 4013 SELRPN> (segi " " and resi 88 and name c ) SELRPN: 1 atoms have been selected out of 4013 SELRPN> (segi " " and resi 89 and name n ) SELRPN: 1 atoms have been selected out of 4013 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 $ACCEPT set to 0.000000E+00 (real) X-PLOR> X-PLOR> ! since we do not use SHAKe, increase the water bond angle energy constant X-PLOR> parameter PARRDR> angle (resn tip3) (resn tip3) (resn tip3) 500 TOKEN SELRPN: 2628 atoms have been selected out of 4013 SELRPN: 2628 atoms have been selected out of 4013 SELRPN: 2628 atoms have been selected out of 4013 PARRDR> end X-PLOR> X-PLOR> ! reduce improper and angle force constant for some atoms X-PLOR> evaluate ($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 4013 SELRPN: 1385 atoms have been selected out of 4013 SELRPN: 1385 atoms have been selected out of 4013 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4013 atoms have been selected out of 4013 SELRPN: 4013 atoms have been selected out of 4013 SELRPN: 4013 atoms have been selected out of 4013 SELRPN: 4013 atoms have been selected out of 4013 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 4013 X-PLOR> minimize powell nstep=40 drop=100 end POWELL: number of degrees of freedom= 7884 NBONDS: generating intra-molecular exclusion list with mode= 5 MAKINB: mode 5 found 10380 exclusions, 3543 interactions(1-4) and 6837 GB exclusions NBONDS: found 392735 intra-atom interactions --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-7672.678 grad(E)=14.645 E(BOND)=98.453 E(ANGL)=199.574 | | E(DIHE)=637.691 E(IMPR)=11.636 E(VDW )=878.585 E(ELEC)=-9554.619 | | E(HARM)=0.000 E(CDIH)=1.135 E(NCS )=0.000 E(NOE )=54.868 | | 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= 2 ------ stepsize= 0.0001 ----------------------- | Etotal =-7757.880 grad(E)=13.214 E(BOND)=104.474 E(ANGL)=208.372 | | E(DIHE)=637.691 E(IMPR)=11.636 E(VDW )=870.378 E(ELEC)=-9646.433 | | E(HARM)=0.000 E(CDIH)=1.135 E(NCS )=0.000 E(NOE )=54.868 | | 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= 3 ------ stepsize= 0.0002 ----------------------- | Etotal =-7842.294 grad(E)=13.043 E(BOND)=168.444 E(ANGL)=299.475 | | E(DIHE)=637.691 E(IMPR)=11.636 E(VDW )=851.633 E(ELEC)=-9867.175 | | E(HARM)=0.000 E(CDIH)=1.135 E(NCS )=0.000 E(NOE )=54.868 | | 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= 4 ------ stepsize= 0.0003 ----------------------- | Etotal =-7970.900 grad(E)=12.088 E(BOND)=263.157 E(ANGL)=241.334 | | E(DIHE)=637.691 E(IMPR)=11.636 E(VDW )=835.711 E(ELEC)=-10016.432 | | E(HARM)=0.000 E(CDIH)=1.135 E(NCS )=0.000 E(NOE )=54.868 | | 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= 5 ------ stepsize= 0.0004 ----------------------- | Etotal =-8027.478 grad(E)=12.384 E(BOND)=442.807 E(ANGL)=205.969 | | E(DIHE)=637.691 E(IMPR)=11.636 E(VDW )=818.285 E(ELEC)=-10199.868 | | E(HARM)=0.000 E(CDIH)=1.135 E(NCS )=0.000 E(NOE )=54.868 | | 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= 6 ------ stepsize= 0.0007 ----------------------- | Etotal =-8210.188 grad(E)=12.043 E(BOND)=475.991 E(ANGL)=208.333 | | E(DIHE)=637.691 E(IMPR)=11.636 E(VDW )=820.868 E(ELEC)=-10420.709 | | E(HARM)=0.000 E(CDIH)=1.135 E(NCS )=0.000 E(NOE )=54.868 | | 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= 7 ------ stepsize= 0.0012 ----------------------- | Etotal =-8321.264 grad(E)=13.573 E(BOND)=708.661 E(ANGL)=225.369 | | E(DIHE)=637.691 E(IMPR)=11.636 E(VDW )=837.270 E(ELEC)=-10797.893 | | E(HARM)=0.000 E(CDIH)=1.135 E(NCS )=0.000 E(NOE )=54.868 | | 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= 8 ------ stepsize= 0.0010 ----------------------- | Etotal =-8598.435 grad(E)=15.919 E(BOND)=585.034 E(ANGL)=275.660 | | E(DIHE)=637.691 E(IMPR)=11.636 E(VDW )=880.719 E(ELEC)=-11045.177 | | E(HARM)=0.000 E(CDIH)=1.135 E(NCS )=0.000 E(NOE )=54.868 | | 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= 9 ------ stepsize= -0.0001 ----------------------- | Etotal =-8599.719 grad(E)=15.425 E(BOND)=586.044 E(ANGL)=262.308 | | E(DIHE)=637.691 E(IMPR)=11.636 E(VDW )=876.446 E(ELEC)=-11029.847 | | E(HARM)=0.000 E(CDIH)=1.135 E(NCS )=0.000 E(NOE )=54.868 | | 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= 10 ------ stepsize= 0.0004 ----------------------- | Etotal =-8895.928 grad(E)=13.812 E(BOND)=557.509 E(ANGL)=257.600 | | E(DIHE)=637.691 E(IMPR)=11.636 E(VDW )=921.546 E(ELEC)=-11337.912 | | E(HARM)=0.000 E(CDIH)=1.135 E(NCS )=0.000 E(NOE )=54.868 | | 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= 11 ------ stepsize= 0.0000 ----------------------- | Etotal =-8896.378 grad(E)=13.646 E(BOND)=554.863 E(ANGL)=251.150 | | E(DIHE)=637.691 E(IMPR)=11.636 E(VDW )=919.051 E(ELEC)=-11326.771 | | E(HARM)=0.000 E(CDIH)=1.135 E(NCS )=0.000 E(NOE )=54.868 | | 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= 12 ------ stepsize= 0.0004 ----------------------- | Etotal =-9007.243 grad(E)=12.685 E(BOND)=370.381 E(ANGL)=236.178 | | E(DIHE)=637.691 E(IMPR)=11.636 E(VDW )=915.351 E(ELEC)=-11234.482 | | E(HARM)=0.000 E(CDIH)=1.135 E(NCS )=0.000 E(NOE )=54.868 | | 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= 13 ------ stepsize= -0.0001 ----------------------- | Etotal =-9013.744 grad(E)=12.047 E(BOND)=395.661 E(ANGL)=221.697 | | E(DIHE)=637.691 E(IMPR)=11.636 E(VDW )=915.754 E(ELEC)=-11252.186 | | E(HARM)=0.000 E(CDIH)=1.135 E(NCS )=0.000 E(NOE )=54.868 | | 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= 14 ------ stepsize= 0.0003 ----------------------- | Etotal =-9065.353 grad(E)=11.645 E(BOND)=330.907 E(ANGL)=208.815 | | E(DIHE)=637.691 E(IMPR)=11.636 E(VDW )=914.012 E(ELEC)=-11224.417 | | E(HARM)=0.000 E(CDIH)=1.135 E(NCS )=0.000 E(NOE )=54.868 | | 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= 15 ------ stepsize= 0.0003 ----------------------- | Etotal =-9079.645 grad(E)=11.968 E(BOND)=290.298 E(ANGL)=212.062 | | E(DIHE)=637.691 E(IMPR)=11.636 E(VDW )=912.851 E(ELEC)=-11200.185 | | E(HARM)=0.000 E(CDIH)=1.135 E(NCS )=0.000 E(NOE )=54.868 | | 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= 16 ------ stepsize= 0.0006 ----------------------- | Etotal =-9125.079 grad(E)=12.331 E(BOND)=242.714 E(ANGL)=278.258 | | E(DIHE)=637.691 E(IMPR)=11.636 E(VDW )=902.828 E(ELEC)=-11254.209 | | E(HARM)=0.000 E(CDIH)=1.135 E(NCS )=0.000 E(NOE )=54.868 | | 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= 17 ------ stepsize= -0.0001 ----------------------- | Etotal =-9127.666 grad(E)=11.964 E(BOND)=249.643 E(ANGL)=256.922 | | E(DIHE)=637.691 E(IMPR)=11.636 E(VDW )=904.493 E(ELEC)=-11244.053 | | E(HARM)=0.000 E(CDIH)=1.135 E(NCS )=0.000 E(NOE )=54.868 | | 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= 18 ------ stepsize= 0.0005 ----------------------- | Etotal =-9204.324 grad(E)=11.811 E(BOND)=218.557 E(ANGL)=252.086 | | E(DIHE)=637.691 E(IMPR)=11.636 E(VDW )=898.323 E(ELEC)=-11278.620 | | E(HARM)=0.000 E(CDIH)=1.135 E(NCS )=0.000 E(NOE )=54.868 | | 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= 0.0012 ----------------------- | Etotal =-9275.396 grad(E)=12.703 E(BOND)=230.508 E(ANGL)=250.550 | | E(DIHE)=637.691 E(IMPR)=11.636 E(VDW )=893.862 E(ELEC)=-11355.644 | | E(HARM)=0.000 E(CDIH)=1.135 E(NCS )=0.000 E(NOE )=54.868 | | 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= 20 ------ stepsize= 0.0008 ----------------------- | Etotal =-9435.589 grad(E)=13.012 E(BOND)=341.150 E(ANGL)=234.952 | | E(DIHE)=637.691 E(IMPR)=11.636 E(VDW )=874.432 E(ELEC)=-11591.453 | | E(HARM)=0.000 E(CDIH)=1.135 E(NCS )=0.000 E(NOE )=54.868 | | 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= 21 ------ stepsize= 0.0001 ----------------------- | Etotal =-9436.543 grad(E)=13.216 E(BOND)=356.438 E(ANGL)=238.984 | | E(DIHE)=637.691 E(IMPR)=11.636 E(VDW )=873.929 E(ELEC)=-11611.223 | | E(HARM)=0.000 E(CDIH)=1.135 E(NCS )=0.000 E(NOE )=54.868 | | 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 392979 intra-atom interactions --------------- cycle= 22 ------ stepsize= 0.0006 ----------------------- | Etotal =-9476.452 grad(E)=13.425 E(BOND)=600.990 E(ANGL)=254.378 | | E(DIHE)=637.691 E(IMPR)=11.636 E(VDW )=853.985 E(ELEC)=-11891.134 | | E(HARM)=0.000 E(CDIH)=1.135 E(NCS )=0.000 E(NOE )=54.868 | | 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= 23 ------ stepsize= -0.0002 ----------------------- | Etotal =-9528.365 grad(E)=11.688 E(BOND)=465.991 E(ANGL)=211.387 | | E(DIHE)=637.691 E(IMPR)=11.636 E(VDW )=860.255 E(ELEC)=-11771.327 | | E(HARM)=0.000 E(CDIH)=1.135 E(NCS )=0.000 E(NOE )=54.868 | | 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= 24 ------ stepsize= 0.0003 ----------------------- | Etotal =-9557.839 grad(E)=11.520 E(BOND)=423.462 E(ANGL)=210.852 | | E(DIHE)=637.691 E(IMPR)=11.636 E(VDW )=857.914 E(ELEC)=-11755.396 | | E(HARM)=0.000 E(CDIH)=1.135 E(NCS )=0.000 E(NOE )=54.868 | | 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= 25 ------ stepsize= 0.0006 ----------------------- | Etotal =-9580.763 grad(E)=11.785 E(BOND)=369.496 E(ANGL)=215.145 | | E(DIHE)=637.691 E(IMPR)=11.636 E(VDW )=853.842 E(ELEC)=-11724.576 | | E(HARM)=0.000 E(CDIH)=1.135 E(NCS )=0.000 E(NOE )=54.868 | | 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= 26 ------ stepsize= 0.0007 ----------------------- | Etotal =-9615.535 grad(E)=12.603 E(BOND)=325.131 E(ANGL)=253.393 | | E(DIHE)=637.691 E(IMPR)=11.636 E(VDW )=861.183 E(ELEC)=-11760.571 | | E(HARM)=0.000 E(CDIH)=1.135 E(NCS )=0.000 E(NOE )=54.868 | | 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= 27 ------ stepsize= -0.0002 ----------------------- | Etotal =-9620.528 grad(E)=12.000 E(BOND)=333.627 E(ANGL)=232.976 | | E(DIHE)=637.691 E(IMPR)=11.636 E(VDW )=858.831 E(ELEC)=-11751.291 | | E(HARM)=0.000 E(CDIH)=1.135 E(NCS )=0.000 E(NOE )=54.868 | | 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= 28 ------ stepsize= 0.0004 ----------------------- | Etotal =-9677.525 grad(E)=11.868 E(BOND)=313.474 E(ANGL)=237.016 | | E(DIHE)=637.691 E(IMPR)=11.636 E(VDW )=873.457 E(ELEC)=-11806.801 | | E(HARM)=0.000 E(CDIH)=1.135 E(NCS )=0.000 E(NOE )=54.868 | | 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= 29 ------ stepsize= 0.0003 ----------------------- | Etotal =-9690.901 grad(E)=12.217 E(BOND)=318.257 E(ANGL)=248.604 | | E(DIHE)=637.691 E(IMPR)=11.636 E(VDW )=889.335 E(ELEC)=-11852.426 | | E(HARM)=0.000 E(CDIH)=1.135 E(NCS )=0.000 E(NOE )=54.868 | | 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= 30 ------ stepsize= 0.0006 ----------------------- | Etotal =-9710.419 grad(E)=13.032 E(BOND)=295.992 E(ANGL)=239.136 | | E(DIHE)=637.691 E(IMPR)=11.636 E(VDW )=899.685 E(ELEC)=-11850.560 | | E(HARM)=0.000 E(CDIH)=1.135 E(NCS )=0.000 E(NOE )=54.868 | | 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= 31 ------ stepsize= -0.0002 ----------------------- | Etotal =-9731.400 grad(E)=11.692 E(BOND)=301.454 E(ANGL)=218.355 | | E(DIHE)=637.691 E(IMPR)=11.636 E(VDW )=894.864 E(ELEC)=-11851.402 | | E(HARM)=0.000 E(CDIH)=1.135 E(NCS )=0.000 E(NOE )=54.868 | | 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= 32 ------ stepsize= 0.0003 ----------------------- | Etotal =-9764.581 grad(E)=11.522 E(BOND)=309.289 E(ANGL)=215.690 | | E(DIHE)=637.691 E(IMPR)=11.636 E(VDW )=898.378 E(ELEC)=-11893.268 | | E(HARM)=0.000 E(CDIH)=1.135 E(NCS )=0.000 E(NOE )=54.868 | | 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= 33 ------ stepsize= 0.0012 ----------------------- | Etotal =-9813.000 grad(E)=11.999 E(BOND)=387.918 E(ANGL)=227.996 | | E(DIHE)=637.691 E(IMPR)=11.636 E(VDW )=916.631 E(ELEC)=-12050.875 | | E(HARM)=0.000 E(CDIH)=1.135 E(NCS )=0.000 E(NOE )=54.868 | | 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= 34 ------ stepsize= 0.0011 ----------------------- | Etotal =-9836.261 grad(E)=13.025 E(BOND)=501.299 E(ANGL)=248.873 | | E(DIHE)=637.691 E(IMPR)=11.636 E(VDW )=957.179 E(ELEC)=-12248.941 | | E(HARM)=0.000 E(CDIH)=1.135 E(NCS )=0.000 E(NOE )=54.868 | | 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= 35 ------ stepsize= -0.0005 ----------------------- | Etotal =-9861.058 grad(E)=11.891 E(BOND)=436.698 E(ANGL)=223.301 | | E(DIHE)=637.691 E(IMPR)=11.636 E(VDW )=936.211 E(ELEC)=-12162.597 | | E(HARM)=0.000 E(CDIH)=1.135 E(NCS )=0.000 E(NOE )=54.868 | | 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= 36 ------ stepsize= 0.0006 ----------------------- | Etotal =-9925.484 grad(E)=11.608 E(BOND)=376.509 E(ANGL)=214.005 | | E(DIHE)=637.691 E(IMPR)=11.636 E(VDW )=955.790 E(ELEC)=-12177.116 | | E(HARM)=0.000 E(CDIH)=1.135 E(NCS )=0.000 E(NOE )=54.868 | | 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= 37 ------ stepsize= 0.0003 ----------------------- | Etotal =-9931.904 grad(E)=11.884 E(BOND)=363.056 E(ANGL)=217.197 | | E(DIHE)=637.691 E(IMPR)=11.636 E(VDW )=965.878 E(ELEC)=-12183.364 | | E(HARM)=0.000 E(CDIH)=1.135 E(NCS )=0.000 E(NOE )=54.868 | | 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= 38 ------ stepsize= 0.0008 ----------------------- | Etotal =-9971.426 grad(E)=12.075 E(BOND)=291.066 E(ANGL)=251.112 | | E(DIHE)=637.691 E(IMPR)=11.636 E(VDW )=968.159 E(ELEC)=-12187.092 | | E(HARM)=0.000 E(CDIH)=1.135 E(NCS )=0.000 E(NOE )=54.868 | | 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= 39 ------ stepsize= -0.0002 ----------------------- | Etotal =-9977.877 grad(E)=11.719 E(BOND)=302.422 E(ANGL)=233.244 | | E(DIHE)=637.691 E(IMPR)=11.636 E(VDW )=967.162 E(ELEC)=-12186.034 | | E(HARM)=0.000 E(CDIH)=1.135 E(NCS )=0.000 E(NOE )=54.868 | | 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= 40 ------ stepsize= 0.0006 ----------------------- | Etotal =-10005.519 grad(E)=11.992 E(BOND)=280.206 E(ANGL)=235.653 | | E(DIHE)=637.691 E(IMPR)=11.636 E(VDW )=960.338 E(ELEC)=-12187.045 | | E(HARM)=0.000 E(CDIH)=1.135 E(NCS )=0.000 E(NOE )=54.868 | | 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 | ------------------------------------------------------------------------------- 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 4013 X-PLOR> vector do (refx=x) (all) SELRPN: 4013 atoms have been selected out of 4013 X-PLOR> vector do (refy=y) (all) SELRPN: 4013 atoms have been selected out of 4013 X-PLOR> vector do (refz=z) (all) SELRPN: 4013 atoms have been selected out of 4013 X-PLOR> restraints harmonic HARMonic> exponent = 2 HARMonic> end X-PLOR> vector do (harmonic = 0) (all) SELRPN: 4013 atoms have been selected out of 4013 X-PLOR> vector do (harmonic = 10) (not name h*) SELRPN: 1571 atoms have been selected out of 4013 X-PLOR> vector do (harmonic = 20.0)(resname ANI and name OO) SELRPN: 0 atoms have been selected out of 4013 X-PLOR> vector do (harmonic = 0.0) (resname ANI and name Z ) SELRPN: 0 atoms have been selected out of 4013 X-PLOR> vector do (harmonic = 0.0) (resname ANI and name X ) SELRPN: 0 atoms have been selected out of 4013 X-PLOR> vector do (harmonic = 0.0) (resname ANI and name Y ) SELRPN: 0 atoms have been selected out of 4013 X-PLOR> X-PLOR> constraints CONS> interaction (not resname ANI) (not resname ANI) SELRPN: 4013 atoms have been selected out of 4013 SELRPN: 4013 atoms have been selected out of 4013 CONS> interaction ( resname ANI) ( resname ANI) SELRPN: 0 atoms have been selected out of 4013 SELRPN: 0 atoms have been selected out of 4013 CONS> end X-PLOR> X-PLOR> minimize powell nstep=40 drop=10 end POWELL: number of degrees of freedom= 12039 NBONDS: generating intra-molecular exclusion list with mode= 5 MAKINB: mode 5 found 10380 exclusions, 3543 interactions(1-4) and 6837 GB exclusions NBONDS: found 393485 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 =-10005.519 grad(E)=11.992 E(BOND)=280.206 E(ANGL)=235.653 | | E(DIHE)=637.691 E(IMPR)=11.636 E(VDW )=960.338 E(ELEC)=-12187.045 | | E(HARM)=0.000 E(CDIH)=1.135 E(NCS )=0.000 E(NOE )=54.868 | | 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= 2 ------ stepsize= 0.0000 ----------------------- | Etotal =-10021.378 grad(E)=11.719 E(BOND)=274.166 E(ANGL)=233.643 | | E(DIHE)=637.643 E(IMPR)=7.704 E(VDW )=957.858 E(ELEC)=-12188.189 | | E(HARM)=0.001 E(CDIH)=1.091 E(NCS )=0.000 E(NOE )=54.706 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 3 ------ stepsize= 0.0000 ----------------------- | Etotal =-10029.652 grad(E)=11.465 E(BOND)=270.022 E(ANGL)=232.241 | | E(DIHE)=637.608 E(IMPR)=7.740 E(VDW )=956.091 E(ELEC)=-12189.007 | | E(HARM)=0.002 E(CDIH)=1.060 E(NCS )=0.000 E(NOE )=54.591 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0001 ----------------------- | Etotal =-10163.258 grad(E)=6.796 E(BOND)=216.556 E(ANGL)=208.988 | | E(DIHE)=636.868 E(IMPR)=8.605 E(VDW )=919.435 E(ELEC)=-12206.648 | | E(HARM)=0.208 E(CDIH)=0.593 E(NCS )=0.000 E(NOE )=52.137 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0001 ----------------------- | Etotal =-10211.254 grad(E)=6.568 E(BOND)=234.866 E(ANGL)=198.906 | | E(DIHE)=636.089 E(IMPR)=9.698 E(VDW )=883.590 E(ELEC)=-12225.266 | | E(HARM)=0.792 E(CDIH)=0.456 E(NCS )=0.000 E(NOE )=49.615 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= 0.0002 ----------------------- | Etotal =-10313.212 grad(E)=5.105 E(BOND)=233.647 E(ANGL)=181.220 | | E(DIHE)=634.988 E(IMPR)=11.537 E(VDW )=836.136 E(ELEC)=-12257.060 | | E(HARM)=1.412 E(CDIH)=0.536 E(NCS )=0.000 E(NOE )=44.372 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0005 ----------------------- | Etotal =-10383.895 grad(E)=7.830 E(BOND)=318.981 E(ANGL)=166.222 | | E(DIHE)=632.630 E(IMPR)=41.049 E(VDW )=745.948 E(ELEC)=-12328.706 | | E(HARM)=4.561 E(CDIH)=1.577 E(NCS )=0.000 E(NOE )=33.843 | | 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= 8 ------ stepsize= 0.0005 ----------------------- | Etotal =-10546.763 grad(E)=7.469 E(BOND)=369.162 E(ANGL)=161.973 | | E(DIHE)=628.363 E(IMPR)=53.169 E(VDW )=642.016 E(ELEC)=-12439.701 | | E(HARM)=13.939 E(CDIH)=3.812 E(NCS )=0.000 E(NOE )=20.504 | | 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= 9 ------ stepsize= -0.0001 ----------------------- | Etotal =-10551.362 grad(E)=6.278 E(BOND)=345.099 E(ANGL)=155.491 | | E(DIHE)=628.953 E(IMPR)=51.165 E(VDW )=654.337 E(ELEC)=-12423.891 | | E(HARM)=12.153 E(CDIH)=3.193 E(NCS )=0.000 E(NOE )=22.138 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 10 ------ stepsize= 0.0005 ----------------------- | Etotal =-10662.533 grad(E)=5.248 E(BOND)=327.011 E(ANGL)=169.103 | | E(DIHE)=625.972 E(IMPR)=54.076 E(VDW )=600.235 E(ELEC)=-12480.920 | | E(HARM)=20.753 E(CDIH)=5.124 E(NCS )=0.000 E(NOE )=16.112 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= 0.0000 ----------------------- | Etotal =-10662.555 grad(E)=5.319 E(BOND)=327.925 E(ANGL)=169.522 | | E(DIHE)=625.930 E(IMPR)=54.133 E(VDW )=599.553 E(ELEC)=-12481.733 | | E(HARM)=20.902 E(CDIH)=5.175 E(NCS )=0.000 E(NOE )=16.037 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= 0.0005 ----------------------- | Etotal =-10751.797 grad(E)=4.659 E(BOND)=283.496 E(ANGL)=180.996 | | E(DIHE)=623.219 E(IMPR)=54.070 E(VDW )=568.983 E(ELEC)=-12506.706 | | E(HARM)=28.726 E(CDIH)=2.636 E(NCS )=0.000 E(NOE )=12.782 | | 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= 13 ------ stepsize= 0.0001 ----------------------- | Etotal =-10754.089 grad(E)=5.366 E(BOND)=285.959 E(ANGL)=185.431 | | E(DIHE)=622.725 E(IMPR)=54.310 E(VDW )=563.765 E(ELEC)=-12511.357 | | E(HARM)=30.456 E(CDIH)=2.362 E(NCS )=0.000 E(NOE )=12.260 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 393477 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 14 ------ stepsize= 0.0006 ----------------------- | Etotal =-10827.492 grad(E)=5.419 E(BOND)=244.833 E(ANGL)=191.338 | | E(DIHE)=619.973 E(IMPR)=55.363 E(VDW )=541.249 E(ELEC)=-12533.811 | | E(HARM)=41.787 E(CDIH)=1.158 E(NCS )=0.000 E(NOE )=10.618 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 15 ------ stepsize= -0.0001 ----------------------- | Etotal =-10829.685 grad(E)=4.687 E(BOND)=241.413 E(ANGL)=188.074 | | E(DIHE)=620.368 E(IMPR)=54.970 E(VDW )=544.146 E(ELEC)=-12530.574 | | E(HARM)=39.906 E(CDIH)=1.213 E(NCS )=0.000 E(NOE )=10.799 | | 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= 16 ------ stepsize= 0.0005 ----------------------- | Etotal =-10895.387 grad(E)=4.082 E(BOND)=223.695 E(ANGL)=177.316 | | E(DIHE)=618.393 E(IMPR)=55.305 E(VDW )=532.420 E(ELEC)=-12560.999 | | E(HARM)=47.256 E(CDIH)=0.907 E(NCS )=0.000 E(NOE )=10.321 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 17 ------ stepsize= 0.0001 ----------------------- | Etotal =-10897.389 grad(E)=4.701 E(BOND)=228.413 E(ANGL)=177.384 | | E(DIHE)=617.995 E(IMPR)=55.558 E(VDW )=530.331 E(ELEC)=-12567.278 | | E(HARM)=48.994 E(CDIH)=0.952 E(NCS )=0.000 E(NOE )=10.262 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 18 ------ stepsize= 0.0006 ----------------------- | Etotal =-10961.123 grad(E)=4.606 E(BOND)=225.294 E(ANGL)=167.102 | | E(DIHE)=615.485 E(IMPR)=57.852 E(VDW )=526.153 E(ELEC)=-12623.158 | | E(HARM)=59.086 E(CDIH)=1.090 E(NCS )=0.000 E(NOE )=9.973 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 19 ------ stepsize= 0.0000 ----------------------- | Etotal =-10961.337 grad(E)=4.374 E(BOND)=222.821 E(ANGL)=166.908 | | E(DIHE)=615.614 E(IMPR)=57.683 E(VDW )=526.254 E(ELEC)=-12620.109 | | E(HARM)=58.456 E(CDIH)=1.060 E(NCS )=0.000 E(NOE )=9.975 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 20 ------ stepsize= 0.0005 ----------------------- | Etotal =-11018.207 grad(E)=3.860 E(BOND)=236.803 E(ANGL)=160.322 | | E(DIHE)=614.682 E(IMPR)=57.512 E(VDW )=525.526 E(ELEC)=-12692.754 | | E(HARM)=68.072 E(CDIH)=1.460 E(NCS )=0.000 E(NOE )=10.169 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 21 ------ stepsize= 0.0000 ----------------------- | Etotal =-11018.209 grad(E)=3.841 E(BOND)=236.513 E(ANGL)=160.291 | | E(DIHE)=614.686 E(IMPR)=57.510 E(VDW )=525.519 E(ELEC)=-12692.364 | | E(HARM)=68.014 E(CDIH)=1.456 E(NCS )=0.000 E(NOE )=10.167 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 22 ------ stepsize= 0.0005 ----------------------- | Etotal =-11062.593 grad(E)=3.715 E(BOND)=260.918 E(ANGL)=152.998 | | E(DIHE)=614.058 E(IMPR)=57.738 E(VDW )=524.660 E(ELEC)=-12761.862 | | E(HARM)=76.991 E(CDIH)=1.336 E(NCS )=0.000 E(NOE )=10.571 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 23 ------ stepsize= 0.0000 ----------------------- | Etotal =-11062.615 grad(E)=3.634 E(BOND)=259.615 E(ANGL)=152.972 | | E(DIHE)=614.070 E(IMPR)=57.726 E(VDW )=524.655 E(ELEC)=-12760.318 | | E(HARM)=76.772 E(CDIH)=1.332 E(NCS )=0.000 E(NOE )=10.559 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 24 ------ stepsize= 0.0005 ----------------------- | Etotal =-11105.323 grad(E)=3.379 E(BOND)=279.194 E(ANGL)=141.246 | | E(DIHE)=613.491 E(IMPR)=57.782 E(VDW )=523.850 E(ELEC)=-12819.225 | | E(HARM)=86.121 E(CDIH)=1.486 E(NCS )=0.000 E(NOE )=10.731 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 25 ------ stepsize= 0.0000 ----------------------- | Etotal =-11105.510 grad(E)=3.599 E(BOND)=282.734 E(ANGL)=140.899 | | E(DIHE)=613.454 E(IMPR)=57.810 E(VDW )=523.862 E(ELEC)=-12823.385 | | E(HARM)=86.842 E(CDIH)=1.520 E(NCS )=0.000 E(NOE )=10.752 | | 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= 26 ------ stepsize= 0.0006 ----------------------- | Etotal =-11153.453 grad(E)=3.498 E(BOND)=289.711 E(ANGL)=133.598 | | E(DIHE)=612.809 E(IMPR)=58.272 E(VDW )=521.112 E(ELEC)=-12880.458 | | E(HARM)=99.071 E(CDIH)=1.977 E(NCS )=0.000 E(NOE )=10.456 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 27 ------ stepsize= 0.0001 ----------------------- | Etotal =-11154.120 grad(E)=3.917 E(BOND)=294.470 E(ANGL)=133.928 | | E(DIHE)=612.729 E(IMPR)=58.391 E(VDW )=520.939 E(ELEC)=-12888.026 | | E(HARM)=100.853 E(CDIH)=2.151 E(NCS )=0.000 E(NOE )=10.445 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 28 ------ stepsize= 0.0005 ----------------------- | Etotal =-11208.314 grad(E)=3.411 E(BOND)=275.408 E(ANGL)=135.242 | | E(DIHE)=611.909 E(IMPR)=59.634 E(VDW )=516.285 E(ELEC)=-12936.617 | | E(HARM)=117.853 E(CDIH)=1.925 E(NCS )=0.000 E(NOE )=10.048 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 29 ------ stepsize= 0.0001 ----------------------- | Etotal =-11209.016 grad(E)=3.785 E(BOND)=277.018 E(ANGL)=136.929 | | E(DIHE)=611.814 E(IMPR)=59.862 E(VDW )=515.943 E(ELEC)=-12942.817 | | E(HARM)=120.235 E(CDIH)=1.962 E(NCS )=0.000 E(NOE )=10.039 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 30 ------ stepsize= 0.0006 ----------------------- | Etotal =-11242.793 grad(E)=4.196 E(BOND)=255.493 E(ANGL)=150.648 | | E(DIHE)=610.415 E(IMPR)=60.269 E(VDW )=511.880 E(ELEC)=-12983.349 | | E(HARM)=140.540 E(CDIH)=1.170 E(NCS )=0.000 E(NOE )=10.139 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 31 ------ stepsize= -0.0001 ----------------------- | Etotal =-11246.584 grad(E)=3.132 E(BOND)=251.468 E(ANGL)=145.464 | | E(DIHE)=610.740 E(IMPR)=60.088 E(VDW )=512.545 E(ELEC)=-12973.577 | | E(HARM)=135.342 E(CDIH)=1.278 E(NCS )=0.000 E(NOE )=10.068 | | 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= 32 ------ stepsize= 0.0005 ----------------------- | Etotal =-11276.144 grad(E)=2.715 E(BOND)=236.041 E(ANGL)=147.830 | | E(DIHE)=609.553 E(IMPR)=60.161 E(VDW )=511.777 E(ELEC)=-12997.669 | | E(HARM)=145.576 E(CDIH)=0.672 E(NCS )=0.000 E(NOE )=9.915 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 33 ------ stepsize= 0.0001 ----------------------- | Etotal =-11276.943 grad(E)=3.135 E(BOND)=237.003 E(ANGL)=148.929 | | E(DIHE)=609.329 E(IMPR)=60.197 E(VDW )=511.725 E(ELEC)=-13002.331 | | E(HARM)=147.666 E(CDIH)=0.641 E(NCS )=0.000 E(NOE )=9.897 | | 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= 34 ------ stepsize= 0.0006 ----------------------- | Etotal =-11311.662 grad(E)=3.015 E(BOND)=232.053 E(ANGL)=150.829 | | E(DIHE)=608.034 E(IMPR)=59.254 E(VDW )=510.092 E(ELEC)=-13042.392 | | E(HARM)=160.476 E(CDIH)=0.635 E(NCS )=0.000 E(NOE )=9.357 | | 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= 35 ------ stepsize= 0.0001 ----------------------- | Etotal =-11312.442 grad(E)=3.463 E(BOND)=234.922 E(ANGL)=152.307 | | E(DIHE)=607.814 E(IMPR)=59.122 E(VDW )=509.941 E(ELEC)=-13049.374 | | E(HARM)=162.860 E(CDIH)=0.680 E(NCS )=0.000 E(NOE )=9.286 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 393565 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 36 ------ stepsize= 0.0005 ----------------------- | Etotal =-11350.097 grad(E)=2.989 E(BOND)=242.418 E(ANGL)=159.407 | | E(DIHE)=606.045 E(IMPR)=58.158 E(VDW )=507.144 E(ELEC)=-13112.735 | | E(HARM)=179.534 E(CDIH)=1.183 E(NCS )=0.000 E(NOE )=8.748 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 37 ------ stepsize= 0.0000 ----------------------- | Etotal =-11350.219 grad(E)=3.149 E(BOND)=244.311 E(ANGL)=160.371 | | E(DIHE)=605.942 E(IMPR)=58.116 E(VDW )=507.036 E(ELEC)=-13116.556 | | E(HARM)=180.609 E(CDIH)=1.223 E(NCS )=0.000 E(NOE )=8.730 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 38 ------ stepsize= 0.0006 ----------------------- | Etotal =-11379.903 grad(E)=2.997 E(BOND)=257.768 E(ANGL)=169.935 | | E(DIHE)=604.145 E(IMPR)=57.019 E(VDW )=506.505 E(ELEC)=-13180.558 | | E(HARM)=195.735 E(CDIH)=0.902 E(NCS )=0.000 E(NOE )=8.647 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 39 ------ stepsize= 0.0000 ----------------------- | Etotal =-11379.934 grad(E)=2.911 E(BOND)=256.632 E(ANGL)=169.442 | | E(DIHE)=604.200 E(IMPR)=57.046 E(VDW )=506.501 E(ELEC)=-13178.537 | | E(HARM)=195.231 E(CDIH)=0.908 E(NCS )=0.000 E(NOE )=8.643 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 40 ------ stepsize= 0.0005 ----------------------- | Etotal =-11404.230 grad(E)=2.882 E(BOND)=268.725 E(ANGL)=172.713 | | E(DIHE)=602.830 E(IMPR)=56.278 E(VDW )=507.748 E(ELEC)=-13229.024 | | E(HARM)=207.054 E(CDIH)=0.609 E(NCS )=0.000 E(NOE )=8.838 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum X-PLOR> vector do (refx=x) (not resname ANI) SELRPN: 4013 atoms have been selected out of 4013 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4013 atoms have been selected out of 4013 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4013 atoms have been selected out of 4013 X-PLOR> minimize powell nstep=40 drop=10 end POWELL: number of degrees of freedom= 12039 --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-11611.283 grad(E)=3.000 E(BOND)=268.725 E(ANGL)=172.713 | | E(DIHE)=602.830 E(IMPR)=56.278 E(VDW )=507.748 E(ELEC)=-13229.024 | | E(HARM)=0.000 E(CDIH)=0.609 E(NCS )=0.000 E(NOE )=8.838 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.0001 ----------------------- | Etotal =-11619.774 grad(E)=2.197 E(BOND)=263.523 E(ANGL)=170.869 | | E(DIHE)=602.740 E(IMPR)=56.654 E(VDW )=506.823 E(ELEC)=-13229.750 | | E(HARM)=0.007 E(CDIH)=0.588 E(NCS )=0.000 E(NOE )=8.773 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 3 ------ stepsize= 0.0002 ----------------------- | Etotal =-11627.854 grad(E)=2.188 E(BOND)=261.703 E(ANGL)=167.788 | | E(DIHE)=602.537 E(IMPR)=57.537 E(VDW )=504.747 E(ELEC)=-13231.431 | | E(HARM)=0.076 E(CDIH)=0.560 E(NCS )=0.000 E(NOE )=8.629 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0003 ----------------------- | Etotal =-11641.963 grad(E)=1.649 E(BOND)=255.491 E(ANGL)=163.342 | | E(DIHE)=602.240 E(IMPR)=58.376 E(VDW )=502.956 E(ELEC)=-13233.511 | | E(HARM)=0.186 E(CDIH)=0.520 E(NCS )=0.000 E(NOE )=8.437 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0005 ----------------------- | Etotal =-11649.744 grad(E)=2.488 E(BOND)=255.380 E(ANGL)=160.142 | | E(DIHE)=601.809 E(IMPR)=59.656 E(VDW )=500.482 E(ELEC)=-13236.642 | | E(HARM)=0.536 E(CDIH)=0.701 E(NCS )=0.000 E(NOE )=8.192 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= 0.0006 ----------------------- | Etotal =-11671.490 grad(E)=2.459 E(BOND)=247.176 E(ANGL)=159.429 | | E(DIHE)=600.728 E(IMPR)=63.180 E(VDW )=497.562 E(ELEC)=-13251.019 | | E(HARM)=1.688 E(CDIH)=1.916 E(NCS )=0.000 E(NOE )=7.850 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0000 ----------------------- | Etotal =-11671.494 grad(E)=2.426 E(BOND)=247.100 E(ANGL)=159.346 | | E(DIHE)=600.742 E(IMPR)=63.130 E(VDW )=497.596 E(ELEC)=-13250.819 | | E(HARM)=1.667 E(CDIH)=1.890 E(NCS )=0.000 E(NOE )=7.854 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= 0.0006 ----------------------- | Etotal =-11690.911 grad(E)=2.529 E(BOND)=250.577 E(ANGL)=167.394 | | E(DIHE)=599.533 E(IMPR)=65.127 E(VDW )=493.080 E(ELEC)=-13279.572 | | E(HARM)=3.527 E(CDIH)=1.807 E(NCS )=0.000 E(NOE )=7.616 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= 0.0000 ----------------------- | Etotal =-11691.021 grad(E)=2.346 E(BOND)=249.260 E(ANGL)=166.531 | | E(DIHE)=599.616 E(IMPR)=64.981 E(VDW )=493.363 E(ELEC)=-13277.564 | | E(HARM)=3.366 E(CDIH)=1.799 E(NCS )=0.000 E(NOE )=7.627 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 10 ------ stepsize= 0.0006 ----------------------- | Etotal =-11712.725 grad(E)=2.112 E(BOND)=254.832 E(ANGL)=172.549 | | E(DIHE)=598.573 E(IMPR)=66.999 E(VDW )=491.502 E(ELEC)=-13311.519 | | E(HARM)=5.730 E(CDIH)=1.144 E(NCS )=0.000 E(NOE )=7.464 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= 0.0001 ----------------------- | Etotal =-11713.526 grad(E)=2.545 E(BOND)=259.339 E(ANGL)=174.653 | | E(DIHE)=598.335 E(IMPR)=67.497 E(VDW )=491.180 E(ELEC)=-13319.427 | | E(HARM)=6.412 E(CDIH)=1.045 E(NCS )=0.000 E(NOE )=7.441 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= 0.0006 ----------------------- | Etotal =-11740.588 grad(E)=2.374 E(BOND)=269.683 E(ANGL)=180.090 | | E(DIHE)=597.284 E(IMPR)=69.358 E(VDW )=492.304 E(ELEC)=-13368.022 | | E(HARM)=10.909 E(CDIH)=0.461 E(NCS )=0.000 E(NOE )=7.345 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= 0.0002 ----------------------- | Etotal =-11741.842 grad(E)=2.920 E(BOND)=276.689 E(ANGL)=182.617 | | E(DIHE)=597.009 E(IMPR)=69.922 E(VDW )=492.782 E(ELEC)=-13380.998 | | E(HARM)=12.377 E(CDIH)=0.419 E(NCS )=0.000 E(NOE )=7.340 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= 0.0006 ----------------------- | Etotal =-11773.803 grad(E)=2.500 E(BOND)=279.041 E(ANGL)=191.615 | | E(DIHE)=594.937 E(IMPR)=72.464 E(VDW )=496.190 E(ELEC)=-13436.832 | | E(HARM)=21.067 E(CDIH)=0.361 E(NCS )=0.000 E(NOE )=7.352 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 15 ------ stepsize= 0.0001 ----------------------- | Etotal =-11774.280 grad(E)=2.818 E(BOND)=282.086 E(ANGL)=193.659 | | E(DIHE)=594.656 E(IMPR)=72.869 E(VDW )=496.795 E(ELEC)=-13444.578 | | E(HARM)=22.494 E(CDIH)=0.370 E(NCS )=0.000 E(NOE )=7.368 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 16 ------ stepsize= 0.0006 ----------------------- | Etotal =-11803.351 grad(E)=2.708 E(BOND)=276.655 E(ANGL)=206.794 | | E(DIHE)=592.697 E(IMPR)=74.931 E(VDW )=501.211 E(ELEC)=-13498.474 | | E(HARM)=35.013 E(CDIH)=0.456 E(NCS )=0.000 E(NOE )=7.366 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 17 ------ stepsize= 0.0000 ----------------------- | Etotal =-11803.387 grad(E)=2.614 E(BOND)=276.119 E(ANGL)=206.134 | | E(DIHE)=592.762 E(IMPR)=74.852 E(VDW )=501.034 E(ELEC)=-13496.634 | | E(HARM)=34.531 E(CDIH)=0.451 E(NCS )=0.000 E(NOE )=7.363 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 18 ------ stepsize= 0.0006 ----------------------- | Etotal =-11826.350 grad(E)=3.008 E(BOND)=273.176 E(ANGL)=212.665 | | E(DIHE)=591.392 E(IMPR)=75.282 E(VDW )=504.765 E(ELEC)=-13538.756 | | E(HARM)=47.073 E(CDIH)=0.550 E(NCS )=0.000 E(NOE )=7.503 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 19 ------ stepsize= 0.0000 ----------------------- | Etotal =-11826.501 grad(E)=2.777 E(BOND)=271.910 E(ANGL)=211.920 | | E(DIHE)=591.493 E(IMPR)=75.241 E(VDW )=504.450 E(ELEC)=-13535.583 | | E(HARM)=46.047 E(CDIH)=0.533 E(NCS )=0.000 E(NOE )=7.487 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 20 ------ stepsize= 0.0005 ----------------------- | Etotal =-11858.291 grad(E)=2.309 E(BOND)=258.490 E(ANGL)=214.528 | | E(DIHE)=589.860 E(IMPR)=75.176 E(VDW )=508.340 E(ELEC)=-13572.423 | | E(HARM)=59.385 E(CDIH)=0.677 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 | ------------------------------------------------------------------------------- NBONDS: found 393842 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 21 ------ stepsize= 0.0003 ----------------------- | Etotal =-11863.123 grad(E)=3.258 E(BOND)=260.259 E(ANGL)=218.291 | | E(DIHE)=588.933 E(IMPR)=75.229 E(VDW )=511.010 E(ELEC)=-13594.037 | | E(HARM)=68.139 E(CDIH)=1.201 E(NCS )=0.000 E(NOE )=7.852 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 22 ------ stepsize= 0.0006 ----------------------- | Etotal =-11900.647 grad(E)=3.145 E(BOND)=256.881 E(ANGL)=217.047 | | E(DIHE)=586.861 E(IMPR)=74.037 E(VDW )=519.945 E(ELEC)=-13661.618 | | E(HARM)=95.061 E(CDIH)=2.764 E(NCS )=0.000 E(NOE )=8.376 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 23 ------ stepsize= 0.0000 ----------------------- | Etotal =-11900.664 grad(E)=3.211 E(BOND)=257.381 E(ANGL)=217.154 | | E(DIHE)=586.816 E(IMPR)=74.018 E(VDW )=520.170 E(ELEC)=-13663.141 | | E(HARM)=95.726 E(CDIH)=2.818 E(NCS )=0.000 E(NOE )=8.393 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 24 ------ stepsize= 0.0006 ----------------------- | Etotal =-11938.679 grad(E)=2.864 E(BOND)=260.988 E(ANGL)=212.646 | | E(DIHE)=585.264 E(IMPR)=72.817 E(VDW )=532.693 E(ELEC)=-13739.992 | | E(HARM)=125.726 E(CDIH)=2.058 E(NCS )=0.000 E(NOE )=9.122 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 25 ------ stepsize= 0.0000 ----------------------- | Etotal =-11938.738 grad(E)=2.975 E(BOND)=262.214 E(ANGL)=212.707 | | E(DIHE)=585.202 E(IMPR)=72.782 E(VDW )=533.250 E(ELEC)=-13743.166 | | E(HARM)=127.067 E(CDIH)=2.045 E(NCS )=0.000 E(NOE )=9.162 | | 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= 26 ------ stepsize= 0.0006 ----------------------- | Etotal =-11964.355 grad(E)=3.235 E(BOND)=279.945 E(ANGL)=210.830 | | E(DIHE)=583.588 E(IMPR)=71.155 E(VDW )=544.072 E(ELEC)=-13820.958 | | E(HARM)=156.255 E(CDIH)=1.000 E(NCS )=0.000 E(NOE )=9.759 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 27 ------ stepsize= -0.0001 ----------------------- | Etotal =-11965.629 grad(E)=2.610 E(BOND)=272.363 E(ANGL)=210.246 | | E(DIHE)=583.867 E(IMPR)=71.392 E(VDW )=542.008 E(ELEC)=-13806.991 | | E(HARM)=150.740 E(CDIH)=1.117 E(NCS )=0.000 E(NOE )=9.628 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 28 ------ stepsize= 0.0005 ----------------------- | Etotal =-11987.080 grad(E)=2.076 E(BOND)=283.250 E(ANGL)=207.019 | | E(DIHE)=582.941 E(IMPR)=70.874 E(VDW )=547.900 E(ELEC)=-13858.038 | | E(HARM)=168.913 E(CDIH)=0.374 E(NCS )=0.000 E(NOE )=9.687 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 29 ------ stepsize= 0.0000 ----------------------- | Etotal =-11987.112 grad(E)=2.154 E(BOND)=284.304 E(ANGL)=207.016 | | E(DIHE)=582.904 E(IMPR)=70.861 E(VDW )=548.153 E(ELEC)=-13860.093 | | E(HARM)=169.676 E(CDIH)=0.375 E(NCS )=0.000 E(NOE )=9.692 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 30 ------ stepsize= 0.0005 ----------------------- | Etotal =-12001.857 grad(E)=2.020 E(BOND)=286.905 E(ANGL)=204.990 | | E(DIHE)=582.341 E(IMPR)=70.397 E(VDW )=553.117 E(ELEC)=-13891.398 | | E(HARM)=181.800 E(CDIH)=0.521 E(NCS )=0.000 E(NOE )=9.471 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 31 ------ stepsize= 0.0000 ----------------------- | Etotal =-12001.859 grad(E)=2.046 E(BOND)=287.084 E(ANGL)=204.992 | | E(DIHE)=582.334 E(IMPR)=70.393 E(VDW )=553.184 E(ELEC)=-13891.802 | | E(HARM)=181.961 E(CDIH)=0.526 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 | ------------------------------------------------------------------------------- --------------- cycle= 32 ------ stepsize= 0.0005 ----------------------- | Etotal =-12018.055 grad(E)=1.845 E(BOND)=280.435 E(ANGL)=205.303 | | E(DIHE)=581.546 E(IMPR)=70.085 E(VDW )=556.654 E(ELEC)=-13914.526 | | E(HARM)=192.612 E(CDIH)=0.579 E(NCS )=0.000 E(NOE )=9.258 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 33 ------ stepsize= 0.0001 ----------------------- | Etotal =-12018.861 grad(E)=2.283 E(BOND)=281.343 E(ANGL)=206.072 | | E(DIHE)=581.332 E(IMPR)=70.030 E(VDW )=557.694 E(ELEC)=-13920.857 | | E(HARM)=195.701 E(CDIH)=0.605 E(NCS )=0.000 E(NOE )=9.219 | | 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= 34 ------ stepsize= 0.0006 ----------------------- | Etotal =-12038.358 grad(E)=1.874 E(BOND)=265.439 E(ANGL)=205.915 | | E(DIHE)=580.388 E(IMPR)=69.998 E(VDW )=564.258 E(ELEC)=-13943.577 | | E(HARM)=209.353 E(CDIH)=0.711 E(NCS )=0.000 E(NOE )=9.157 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 35 ------ stepsize= 0.0001 ----------------------- | Etotal =-12038.759 grad(E)=2.144 E(BOND)=264.712 E(ANGL)=206.527 | | E(DIHE)=580.236 E(IMPR)=70.028 E(VDW )=565.437 E(ELEC)=-13947.380 | | E(HARM)=211.757 E(CDIH)=0.756 E(NCS )=0.000 E(NOE )=9.168 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 36 ------ stepsize= 0.0006 ----------------------- | Etotal =-12050.875 grad(E)=2.523 E(BOND)=260.001 E(ANGL)=209.076 | | E(DIHE)=579.492 E(IMPR)=69.882 E(VDW )=572.316 E(ELEC)=-13977.370 | | E(HARM)=225.616 E(CDIH)=0.927 E(NCS )=0.000 E(NOE )=9.186 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 37 ------ stepsize= -0.0001 ----------------------- | Etotal =-12051.986 grad(E)=1.938 E(BOND)=258.219 E(ANGL)=207.870 | | E(DIHE)=579.653 E(IMPR)=69.880 E(VDW )=570.684 E(ELEC)=-13970.628 | | E(HARM)=222.382 E(CDIH)=0.791 E(NCS )=0.000 E(NOE )=9.164 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 38 ------ stepsize= 0.0005 ----------------------- | Etotal =-12064.438 grad(E)=1.653 E(BOND)=262.888 E(ANGL)=207.785 | | E(DIHE)=579.094 E(IMPR)=69.997 E(VDW )=572.652 E(ELEC)=-13996.855 | | E(HARM)=230.182 E(CDIH)=0.800 E(NCS )=0.000 E(NOE )=9.019 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 39 ------ stepsize= 0.0001 ----------------------- | Etotal =-12064.782 grad(E)=1.918 E(BOND)=265.469 E(ANGL)=208.063 | | E(DIHE)=578.989 E(IMPR)=70.034 E(VDW )=573.083 E(ELEC)=-14002.012 | | E(HARM)=231.776 E(CDIH)=0.817 E(NCS )=0.000 E(NOE )=9.001 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 40 ------ stepsize= 0.0006 ----------------------- | Etotal =-12078.138 grad(E)=1.893 E(BOND)=279.214 E(ANGL)=207.426 | | E(DIHE)=578.213 E(IMPR)=70.259 E(VDW )=574.989 E(ELEC)=-14038.579 | | E(HARM)=240.382 E(CDIH)=1.081 E(NCS )=0.000 E(NOE )=8.878 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum X-PLOR> vector do (refx=x) (not resname ANI) SELRPN: 4013 atoms have been selected out of 4013 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4013 atoms have been selected out of 4013 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4013 atoms have been selected out of 4013 X-PLOR> X-PLOR> vector do (mass =50) (all) SELRPN: 4013 atoms have been selected out of 4013 X-PLOR> vector do (mass=1000) (resname ani) SELRPN: 0 atoms have been selected out of 4013 X-PLOR> vector do (fbeta = 0) (all) SELRPN: 4013 atoms have been selected out of 4013 X-PLOR> vector do (fbeta = 20. {1/ps} ) (not resn ani) SELRPN: 4013 atoms have been selected out of 4013 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 = $kharm) (not name h* and not resname ANI) SELRPN: 1571 atoms have been selected out of 4013 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4013 atoms have been selected out of 4013 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4013 atoms have been selected out of 4013 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4013 atoms have been selected out of 4013 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= 12039 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 18.22945 -14.27788 -4.20958 velocity [A/ps] : -0.00759 0.00120 -0.00590 ang. mom. [amu A/ps] : -28399.04870 2866.34692 -34991.99938 kin. ener. [Kcal/mol] : 0.02248 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 18.22945 -14.27788 -4.20958 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)=-11150.695 E(kin)=1167.825 temperature=97.629 | | Etotal =-12318.520 grad(E)=1.964 E(BOND)=279.214 E(ANGL)=207.426 | | E(DIHE)=578.213 E(IMPR)=70.259 E(VDW )=574.989 E(ELEC)=-14038.579 | | E(HARM)=0.000 E(CDIH)=1.081 E(NCS )=0.000 E(NOE )=8.878 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 394367 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 394542 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-10026.712 E(kin)=1056.441 temperature=88.317 | | Etotal =-11083.153 grad(E)=16.403 E(BOND)=636.592 E(ANGL)=471.941 | | E(DIHE)=577.257 E(IMPR)=80.737 E(VDW )=555.869 E(ELEC)=-13820.637 | | E(HARM)=400.571 E(CDIH)=2.413 E(NCS )=0.000 E(NOE )=12.104 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10441.814 E(kin)=1015.686 temperature=84.910 | | Etotal =-11457.500 grad(E)=13.435 E(BOND)=499.078 E(ANGL)=393.095 | | E(DIHE)=576.344 E(IMPR)=76.667 E(VDW )=603.682 E(ELEC)=-13922.127 | | E(HARM)=301.772 E(CDIH)=1.621 E(NCS )=0.000 E(NOE )=12.368 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=356.425 E(kin)=125.412 temperature=10.484 | | Etotal =287.571 grad(E)=2.451 E(BOND)=63.496 E(ANGL)=61.218 | | E(DIHE)=0.936 E(IMPR)=4.635 E(VDW )=25.711 E(ELEC)=76.530 | | E(HARM)=136.222 E(CDIH)=0.645 E(NCS )=0.000 E(NOE )=1.349 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 394856 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 394960 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-10209.561 E(kin)=1195.046 temperature=99.904 | | Etotal =-11404.607 grad(E)=15.515 E(BOND)=513.525 E(ANGL)=466.486 | | E(DIHE)=582.403 E(IMPR)=80.386 E(VDW )=644.336 E(ELEC)=-14074.734 | | E(HARM)=367.617 E(CDIH)=1.061 E(NCS )=0.000 E(NOE )=14.314 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10091.491 E(kin)=1231.530 temperature=102.954 | | Etotal =-11323.021 grad(E)=14.628 E(BOND)=531.431 E(ANGL)=435.233 | | E(DIHE)=578.045 E(IMPR)=82.221 E(VDW )=592.637 E(ELEC)=-13958.251 | | E(HARM)=400.291 E(CDIH)=1.962 E(NCS )=0.000 E(NOE )=13.410 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=64.087 E(kin)=84.419 temperature=7.057 | | Etotal =107.903 grad(E)=1.630 E(BOND)=56.244 E(ANGL)=45.084 | | E(DIHE)=1.460 E(IMPR)=3.260 E(VDW )=26.862 E(ELEC)=90.195 | | E(HARM)=20.450 E(CDIH)=0.758 E(NCS )=0.000 E(NOE )=0.645 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-10266.652 E(kin)=1123.608 temperature=93.932 | | Etotal =-11390.260 grad(E)=14.032 E(BOND)=515.255 E(ANGL)=414.164 | | E(DIHE)=577.195 E(IMPR)=79.444 E(VDW )=598.159 E(ELEC)=-13940.189 | | E(HARM)=351.031 E(CDIH)=1.792 E(NCS )=0.000 E(NOE )=12.889 | | 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 100 steps ----------------------- | E(kin)+E(total)=310.249 E(kin)=151.903 temperature=12.699 | | Etotal =227.357 grad(E)=2.165 E(BOND)=62.122 E(ANGL)=57.741 | | E(DIHE)=1.492 E(IMPR)=4.875 E(VDW )=26.866 E(ELEC)=85.570 | | E(HARM)=109.150 E(CDIH)=0.724 E(NCS )=0.000 E(NOE )=1.179 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 394823 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 394797 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 394680 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-10190.383 E(kin)=1243.093 temperature=103.921 | | Etotal =-11433.476 grad(E)=13.306 E(BOND)=501.723 E(ANGL)=398.113 | | E(DIHE)=591.152 E(IMPR)=88.720 E(VDW )=533.399 E(ELEC)=-13932.997 | | E(HARM)=369.792 E(CDIH)=0.731 E(NCS )=0.000 E(NOE )=15.890 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10209.978 E(kin)=1194.295 temperature=99.842 | | Etotal =-11404.273 grad(E)=14.190 E(BOND)=518.209 E(ANGL)=423.076 | | E(DIHE)=585.788 E(IMPR)=82.376 E(VDW )=611.992 E(ELEC)=-14002.954 | | E(HARM)=359.790 E(CDIH)=1.454 E(NCS )=0.000 E(NOE )=15.996 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=12.417 E(kin)=66.935 temperature=5.596 | | Etotal =65.456 grad(E)=1.344 E(BOND)=45.925 E(ANGL)=30.748 | | E(DIHE)=3.147 E(IMPR)=2.425 E(VDW )=41.735 E(ELEC)=48.124 | | E(HARM)=7.452 E(CDIH)=0.485 E(NCS )=0.000 E(NOE )=1.050 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-10247.761 E(kin)=1147.170 temperature=95.902 | | Etotal =-11394.931 grad(E)=14.085 E(BOND)=516.239 E(ANGL)=417.135 | | E(DIHE)=580.059 E(IMPR)=80.421 E(VDW )=602.770 E(ELEC)=-13961.111 | | E(HARM)=353.951 E(CDIH)=1.679 E(NCS )=0.000 E(NOE )=13.925 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=254.823 E(kin)=134.115 temperature=11.212 | | Etotal =189.559 grad(E)=1.932 E(BOND)=57.252 E(ANGL)=50.552 | | E(DIHE)=4.604 E(IMPR)=4.440 E(VDW )=33.231 E(ELEC)=80.802 | | E(HARM)=89.320 E(CDIH)=0.673 E(NCS )=0.000 E(NOE )=1.854 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 395038 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 394980 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-10258.417 E(kin)=1153.533 temperature=96.434 | | Etotal =-11411.950 grad(E)=14.697 E(BOND)=529.950 E(ANGL)=423.198 | | E(DIHE)=584.334 E(IMPR)=82.910 E(VDW )=613.274 E(ELEC)=-14019.944 | | E(HARM)=357.847 E(CDIH)=2.072 E(NCS )=0.000 E(NOE )=14.408 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10220.220 E(kin)=1206.991 temperature=100.903 | | Etotal =-11427.210 grad(E)=14.202 E(BOND)=510.934 E(ANGL)=416.762 | | E(DIHE)=587.036 E(IMPR)=87.927 E(VDW )=597.072 E(ELEC)=-14015.699 | | E(HARM)=373.099 E(CDIH)=1.752 E(NCS )=0.000 E(NOE )=13.907 | | 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)=19.154 E(kin)=47.215 temperature=3.947 | | Etotal =48.658 grad(E)=0.795 E(BOND)=40.915 E(ANGL)=22.715 | | E(DIHE)=1.881 E(IMPR)=1.813 E(VDW )=31.952 E(ELEC)=42.704 | | E(HARM)=7.437 E(CDIH)=0.506 E(NCS )=0.000 E(NOE )=0.871 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-10240.876 E(kin)=1162.125 temperature=97.152 | | Etotal =-11403.001 grad(E)=14.114 E(BOND)=514.913 E(ANGL)=417.041 | | E(DIHE)=581.804 E(IMPR)=82.298 E(VDW )=601.346 E(ELEC)=-13974.758 | | E(HARM)=358.738 E(CDIH)=1.697 E(NCS )=0.000 E(NOE )=13.920 | | E(COUP)=0.000 E(CARB)=0.000 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)=221.213 E(kin)=121.319 temperature=10.142 | | Etotal =166.543 grad(E)=1.721 E(BOND)=53.685 E(ANGL)=45.228 | | E(DIHE)=5.090 E(IMPR)=5.116 E(VDW )=33.009 E(ELEC)=76.885 | | E(HARM)=77.885 E(CDIH)=0.636 E(NCS )=0.000 E(NOE )=1.664 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 18.23153 -14.27177 -4.20817 velocity [A/ps] : 0.00313 0.01262 -0.01096 ang. mom. [amu A/ps] : -69677.65974 -53031.41738 41536.16953 kin. ener. [Kcal/mol] : 0.06930 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: 4013 atoms have been selected out of 4013 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4013 atoms have been selected out of 4013 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4013 atoms have been selected out of 4013 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 = $kharm) (not name h* and not resname ANI) SELRPN: 1571 atoms have been selected out of 4013 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4013 atoms have been selected out of 4013 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4013 atoms have been selected out of 4013 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4013 atoms have been selected out of 4013 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= 12039 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 18.23153 -14.27177 -4.20817 velocity [A/ps] : -0.02842 0.04794 0.01082 ang. mom. [amu A/ps] : -45423.16220 -67367.24615 -76800.89324 kin. ener. [Kcal/mol] : 0.77282 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 18.23153 -14.27177 -4.20817 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)=-9353.204 E(kin)=2416.593 temperature=202.024 | | Etotal =-11769.797 grad(E)=14.384 E(BOND)=529.950 E(ANGL)=423.198 | | E(DIHE)=584.334 E(IMPR)=82.910 E(VDW )=613.274 E(ELEC)=-14019.944 | | E(HARM)=0.000 E(CDIH)=2.072 E(NCS )=0.000 E(NOE )=14.408 | | 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 395036 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 395015 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-7842.634 E(kin)=2233.311 temperature=186.702 | | Etotal =-10075.945 grad(E)=23.618 E(BOND)=1057.674 E(ANGL)=744.259 | | E(DIHE)=590.036 E(IMPR)=85.160 E(VDW )=546.524 E(ELEC)=-13828.024 | | E(HARM)=709.793 E(CDIH)=1.618 E(NCS )=0.000 E(NOE )=17.016 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8409.107 E(kin)=2145.179 temperature=179.334 | | Etotal =-10554.285 grad(E)=21.415 E(BOND)=862.829 E(ANGL)=652.331 | | E(DIHE)=587.639 E(IMPR)=85.020 E(VDW )=648.416 E(ELEC)=-13967.063 | | E(HARM)=557.698 E(CDIH)=2.732 E(NCS )=0.000 E(NOE )=16.113 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=490.958 E(kin)=158.184 temperature=13.224 | | Etotal =399.838 grad(E)=1.820 E(BOND)=88.116 E(ANGL)=74.101 | | E(DIHE)=2.003 E(IMPR)=1.042 E(VDW )=58.191 E(ELEC)=93.825 | | E(HARM)=243.968 E(CDIH)=0.971 E(NCS )=0.000 E(NOE )=0.709 | | 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 395400 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 395520 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-7842.894 E(kin)=2386.606 temperature=199.517 | | Etotal =-10229.500 grad(E)=23.660 E(BOND)=922.988 E(ANGL)=756.488 | | E(DIHE)=581.809 E(IMPR)=86.087 E(VDW )=660.590 E(ELEC)=-13896.199 | | E(HARM)=634.036 E(CDIH)=3.083 E(NCS )=0.000 E(NOE )=21.617 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-7820.021 E(kin)=2397.175 temperature=200.401 | | Etotal =-10217.197 grad(E)=22.902 E(BOND)=932.355 E(ANGL)=710.799 | | E(DIHE)=587.213 E(IMPR)=84.200 E(VDW )=606.330 E(ELEC)=-13842.355 | | E(HARM)=680.778 E(CDIH)=2.980 E(NCS )=0.000 E(NOE )=20.503 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=16.383 E(kin)=82.105 temperature=6.864 | | Etotal =80.436 grad(E)=0.971 E(BOND)=65.658 E(ANGL)=42.906 | | E(DIHE)=2.915 E(IMPR)=1.468 E(VDW )=32.099 E(ELEC)=46.504 | | E(HARM)=20.057 E(CDIH)=0.949 E(NCS )=0.000 E(NOE )=2.094 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-8114.564 E(kin)=2271.177 temperature=189.868 | | Etotal =-10385.741 grad(E)=22.158 E(BOND)=897.592 E(ANGL)=681.565 | | E(DIHE)=587.426 E(IMPR)=84.610 E(VDW )=627.373 E(ELEC)=-13904.709 | | E(HARM)=619.238 E(CDIH)=2.856 E(NCS )=0.000 E(NOE )=18.308 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=455.423 E(kin)=178.206 temperature=14.898 | | Etotal =334.032 grad(E)=1.637 E(BOND)=85.124 E(ANGL)=67.235 | | E(DIHE)=2.510 E(IMPR)=1.338 E(VDW )=51.489 E(ELEC)=96.803 | | E(HARM)=183.707 E(CDIH)=0.968 E(NCS )=0.000 E(NOE )=2.695 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 395399 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 395118 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-7821.731 E(kin)=2408.508 temperature=201.348 | | Etotal =-10230.239 grad(E)=22.656 E(BOND)=890.732 E(ANGL)=690.524 | | E(DIHE)=587.674 E(IMPR)=82.888 E(VDW )=598.328 E(ELEC)=-13754.089 | | E(HARM)=653.858 E(CDIH)=2.300 E(NCS )=0.000 E(NOE )=17.546 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7843.432 E(kin)=2389.256 temperature=199.739 | | Etotal =-10232.688 grad(E)=22.797 E(BOND)=927.507 E(ANGL)=701.422 | | E(DIHE)=583.978 E(IMPR)=84.019 E(VDW )=660.233 E(ELEC)=-13844.671 | | E(HARM)=630.037 E(CDIH)=3.524 E(NCS )=0.000 E(NOE )=21.263 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=12.180 E(kin)=72.242 temperature=6.039 | | Etotal =70.679 grad(E)=0.898 E(BOND)=59.135 E(ANGL)=31.813 | | E(DIHE)=2.860 E(IMPR)=1.932 E(VDW )=28.238 E(ELEC)=33.618 | | E(HARM)=13.683 E(CDIH)=1.411 E(NCS )=0.000 E(NOE )=2.538 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-8024.187 E(kin)=2310.537 temperature=193.158 | | Etotal =-10334.723 grad(E)=22.371 E(BOND)=907.564 E(ANGL)=688.184 | | E(DIHE)=586.277 E(IMPR)=84.413 E(VDW )=638.326 E(ELEC)=-13884.696 | | E(HARM)=622.838 E(CDIH)=3.079 E(NCS )=0.000 E(NOE )=19.293 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=393.267 E(kin)=161.275 temperature=13.482 | | Etotal =285.054 grad(E)=1.465 E(BOND)=78.710 E(ANGL)=58.640 | | E(DIHE)=3.093 E(IMPR)=1.586 E(VDW )=47.677 E(ELEC)=86.168 | | E(HARM)=150.291 E(CDIH)=1.178 E(NCS )=0.000 E(NOE )=2.988 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 394906 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 394998 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 395146 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-7939.050 E(kin)=2416.427 temperature=202.010 | | Etotal =-10355.477 grad(E)=22.127 E(BOND)=896.227 E(ANGL)=628.765 | | E(DIHE)=589.584 E(IMPR)=86.989 E(VDW )=656.938 E(ELEC)=-13855.032 | | E(HARM)=616.156 E(CDIH)=3.859 E(NCS )=0.000 E(NOE )=21.038 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7872.695 E(kin)=2412.214 temperature=201.658 | | Etotal =-10284.909 grad(E)=22.742 E(BOND)=921.423 E(ANGL)=687.457 | | E(DIHE)=587.588 E(IMPR)=84.946 E(VDW )=615.831 E(ELEC)=-13836.901 | | E(HARM)=632.939 E(CDIH)=2.955 E(NCS )=0.000 E(NOE )=18.852 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=32.344 E(kin)=45.104 temperature=3.771 | | Etotal =55.389 grad(E)=0.506 E(BOND)=42.850 E(ANGL)=25.827 | | E(DIHE)=1.366 E(IMPR)=0.919 E(VDW )=21.415 E(ELEC)=38.369 | | E(HARM)=21.071 E(CDIH)=0.948 E(NCS )=0.000 E(NOE )=1.576 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-7986.314 E(kin)=2335.956 temperature=195.283 | | Etotal =-10322.270 grad(E)=22.464 E(BOND)=911.029 E(ANGL)=688.002 | | E(DIHE)=586.605 E(IMPR)=84.546 E(VDW )=632.703 E(ELEC)=-13872.748 | | E(HARM)=625.363 E(CDIH)=3.048 E(NCS )=0.000 E(NOE )=19.183 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=347.216 E(kin)=148.169 temperature=12.387 | | Etotal =249.347 grad(E)=1.304 E(BOND)=71.704 E(ANGL)=52.401 | | E(DIHE)=2.822 E(IMPR)=1.466 E(VDW )=43.754 E(ELEC)=79.781 | | E(HARM)=130.654 E(CDIH)=1.126 E(NCS )=0.000 E(NOE )=2.712 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 18.22797 -14.27297 -4.20761 velocity [A/ps] : -0.01109 0.00194 -0.00658 ang. mom. [amu A/ps] : -66886.46279 -32860.59255 45337.11218 kin. ener. [Kcal/mol] : 0.04079 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: 4013 atoms have been selected out of 4013 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4013 atoms have been selected out of 4013 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4013 atoms have been selected out of 4013 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 = $kharm) (not name h* and not resname ANI) SELRPN: 1571 atoms have been selected out of 4013 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4013 atoms have been selected out of 4013 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4013 atoms have been selected out of 4013 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4013 atoms have been selected out of 4013 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= 12039 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 18.22797 -14.27297 -4.20761 velocity [A/ps] : 0.01789 0.00658 -0.02482 ang. mom. [amu A/ps] : 147180.72048 -89596.42467 -72697.35664 kin. ener. [Kcal/mol] : 0.23480 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 18.22797 -14.27297 -4.20761 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)=-7310.552 E(kin)=3661.081 temperature=306.062 | | Etotal =-10971.633 grad(E)=21.669 E(BOND)=896.227 E(ANGL)=628.765 | | E(DIHE)=589.584 E(IMPR)=86.989 E(VDW )=656.938 E(ELEC)=-13855.032 | | E(HARM)=0.000 E(CDIH)=3.859 E(NCS )=0.000 E(NOE )=21.038 | | 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 395036 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 395036 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-5253.719 E(kin)=3436.324 temperature=287.272 | | Etotal =-8690.043 grad(E)=30.210 E(BOND)=1384.882 E(ANGL)=1033.105 | | E(DIHE)=595.664 E(IMPR)=99.357 E(VDW )=528.900 E(ELEC)=-13391.892 | | E(HARM)=1024.372 E(CDIH)=5.385 E(NCS )=0.000 E(NOE )=30.185 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6137.642 E(kin)=3251.257 temperature=271.801 | | Etotal =-9388.899 grad(E)=27.697 E(BOND)=1234.491 E(ANGL)=915.433 | | E(DIHE)=594.634 E(IMPR)=95.277 E(VDW )=636.991 E(ELEC)=-13688.101 | | E(HARM)=793.155 E(CDIH)=4.084 E(NCS )=0.000 E(NOE )=25.137 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=678.680 E(kin)=172.261 temperature=14.401 | | Etotal =605.361 grad(E)=1.932 E(BOND)=109.144 E(ANGL)=99.053 | | E(DIHE)=2.770 E(IMPR)=4.484 E(VDW )=72.107 E(ELEC)=172.919 | | E(HARM)=343.202 E(CDIH)=2.021 E(NCS )=0.000 E(NOE )=2.131 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 395363 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 395748 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-5431.807 E(kin)=3529.693 temperature=295.078 | | Etotal =-8961.501 grad(E)=30.426 E(BOND)=1386.437 E(ANGL)=1060.898 | | E(DIHE)=598.031 E(IMPR)=92.957 E(VDW )=695.403 E(ELEC)=-13728.758 | | E(HARM)=900.915 E(CDIH)=6.710 E(NCS )=0.000 E(NOE )=25.905 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5322.314 E(kin)=3621.541 temperature=302.756 | | Etotal =-8943.856 grad(E)=29.420 E(BOND)=1361.324 E(ANGL)=1008.442 | | E(DIHE)=598.130 E(IMPR)=97.075 E(VDW )=630.663 E(ELEC)=-13589.777 | | E(HARM)=921.803 E(CDIH)=3.644 E(NCS )=0.000 E(NOE )=24.841 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=66.620 E(kin)=84.158 temperature=7.036 | | Etotal =108.423 grad(E)=1.033 E(BOND)=59.011 E(ANGL)=59.815 | | E(DIHE)=2.672 E(IMPR)=3.898 E(VDW )=45.498 E(ELEC)=89.448 | | E(HARM)=25.486 E(CDIH)=1.410 E(NCS )=0.000 E(NOE )=3.537 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-5729.978 E(kin)=3436.399 temperature=287.279 | | Etotal =-9166.377 grad(E)=28.559 E(BOND)=1297.908 E(ANGL)=961.937 | | E(DIHE)=596.382 E(IMPR)=96.176 E(VDW )=633.827 E(ELEC)=-13638.939 | | E(HARM)=857.479 E(CDIH)=3.864 E(NCS )=0.000 E(NOE )=24.989 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=631.437 E(kin)=229.469 temperature=19.183 | | Etotal =488.492 grad(E)=1.772 E(BOND)=108.254 E(ANGL)=94.113 | | E(DIHE)=3.234 E(IMPR)=4.296 E(VDW )=60.372 E(ELEC)=146.178 | | E(HARM)=251.706 E(CDIH)=1.757 E(NCS )=0.000 E(NOE )=2.924 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 395639 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 395504 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 395249 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-5389.396 E(kin)=3598.614 temperature=300.840 | | Etotal =-8988.011 grad(E)=28.798 E(BOND)=1364.439 E(ANGL)=983.207 | | E(DIHE)=596.103 E(IMPR)=92.536 E(VDW )=595.707 E(ELEC)=-13551.652 | | E(HARM)=911.700 E(CDIH)=2.301 E(NCS )=0.000 E(NOE )=17.650 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5435.832 E(kin)=3581.563 temperature=299.414 | | Etotal =-9017.395 grad(E)=29.101 E(BOND)=1341.831 E(ANGL)=999.193 | | E(DIHE)=596.415 E(IMPR)=90.639 E(VDW )=662.685 E(ELEC)=-13630.767 | | E(HARM)=895.848 E(CDIH)=4.169 E(NCS )=0.000 E(NOE )=22.591 | | 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 50 steps ----------------------- | E(kin)+E(total)=23.704 E(kin)=71.229 temperature=5.955 | | Etotal =77.037 grad(E)=0.905 E(BOND)=54.317 E(ANGL)=50.337 | | E(DIHE)=1.911 E(IMPR)=3.292 E(VDW )=32.026 E(ELEC)=63.033 | | E(HARM)=14.831 E(CDIH)=1.268 E(NCS )=0.000 E(NOE )=5.363 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-5631.929 E(kin)=3484.787 temperature=291.324 | | Etotal =-9116.716 grad(E)=28.739 E(BOND)=1312.549 E(ANGL)=974.356 | | E(DIHE)=596.393 E(IMPR)=94.330 E(VDW )=643.446 E(ELEC)=-13636.215 | | E(HARM)=870.269 E(CDIH)=3.965 E(NCS )=0.000 E(NOE )=24.190 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=534.062 E(kin)=203.661 temperature=17.026 | | Etotal =407.423 grad(E)=1.560 E(BOND)=96.046 E(ANGL)=84.012 | | E(DIHE)=2.862 E(IMPR)=4.767 E(VDW )=54.376 E(ELEC)=124.838 | | E(HARM)=206.489 E(CDIH)=1.617 E(NCS )=0.000 E(NOE )=4.070 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 395258 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 395559 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-5426.722 E(kin)=3728.258 temperature=311.678 | | Etotal =-9154.979 grad(E)=27.772 E(BOND)=1242.357 E(ANGL)=920.901 | | E(DIHE)=591.238 E(IMPR)=94.406 E(VDW )=665.148 E(ELEC)=-13561.834 | | E(HARM)=869.410 E(CDIH)=4.129 E(NCS )=0.000 E(NOE )=19.265 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5397.000 E(kin)=3598.565 temperature=300.836 | | Etotal =-8995.565 grad(E)=29.098 E(BOND)=1329.940 E(ANGL)=999.659 | | E(DIHE)=592.523 E(IMPR)=94.458 E(VDW )=602.177 E(ELEC)=-13543.828 | | E(HARM)=899.314 E(CDIH)=4.489 E(NCS )=0.000 E(NOE )=25.703 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=16.277 E(kin)=59.112 temperature=4.942 | | Etotal =62.962 grad(E)=0.758 E(BOND)=51.071 E(ANGL)=41.815 | | E(DIHE)=2.071 E(IMPR)=1.275 E(VDW )=30.477 E(ELEC)=43.697 | | E(HARM)=27.442 E(CDIH)=2.121 E(NCS )=0.000 E(NOE )=4.722 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-5573.197 E(kin)=3513.232 temperature=293.702 | | Etotal =-9086.429 grad(E)=28.829 E(BOND)=1316.897 E(ANGL)=980.682 | | E(DIHE)=595.425 E(IMPR)=94.362 E(VDW )=633.129 E(ELEC)=-13613.118 | | E(HARM)=877.530 E(CDIH)=4.096 E(NCS )=0.000 E(NOE )=24.568 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=473.637 E(kin)=185.497 temperature=15.507 | | Etotal =358.104 grad(E)=1.412 E(BOND)=87.335 E(ANGL)=76.489 | | E(DIHE)=3.166 E(IMPR)=4.178 E(VDW )=52.623 E(ELEC)=117.329 | | E(HARM)=179.791 E(CDIH)=1.771 E(NCS )=0.000 E(NOE )=4.293 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 18.22589 -14.26772 -4.20844 velocity [A/ps] : 0.02806 0.00598 -0.02219 ang. mom. [amu A/ps] : 45069.67740 80250.87140 -4874.09019 kin. ener. [Kcal/mol] : 0.31543 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: 4013 atoms have been selected out of 4013 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4013 atoms have been selected out of 4013 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4013 atoms have been selected out of 4013 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 = $kharm) (not name h* and not resname ANI) SELRPN: 1571 atoms have been selected out of 4013 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4013 atoms have been selected out of 4013 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4013 atoms have been selected out of 4013 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4013 atoms have been selected out of 4013 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= 12039 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 18.22589 -14.26772 -4.20844 velocity [A/ps] : 0.02666 -0.02441 0.01602 ang. mom. [amu A/ps] : -51081.74229 -97162.43976 111557.88774 kin. ener. [Kcal/mol] : 0.37486 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 18.22589 -14.26772 -4.20844 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)=-5122.062 E(kin)=4902.328 temperature=409.829 | | Etotal =-10024.390 grad(E)=27.331 E(BOND)=1242.357 E(ANGL)=920.901 | | E(DIHE)=591.238 E(IMPR)=94.406 E(VDW )=665.148 E(ELEC)=-13561.834 | | E(HARM)=0.000 E(CDIH)=4.129 E(NCS )=0.000 E(NOE )=19.265 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 395588 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 395410 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 395529 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-2812.497 E(kin)=4611.518 temperature=385.517 | | Etotal =-7424.015 grad(E)=34.268 E(BOND)=1847.181 E(ANGL)=1319.911 | | E(DIHE)=596.027 E(IMPR)=103.819 E(VDW )=552.292 E(ELEC)=-13233.276 | | E(HARM)=1348.578 E(CDIH)=4.420 E(NCS )=0.000 E(NOE )=37.034 | | 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)=-3828.910 E(kin)=4402.188 temperature=368.018 | | Etotal =-8231.098 grad(E)=32.028 E(BOND)=1610.062 E(ANGL)=1198.262 | | E(DIHE)=592.833 E(IMPR)=92.414 E(VDW )=643.522 E(ELEC)=-13422.537 | | E(HARM)=1019.527 E(CDIH)=4.781 E(NCS )=0.000 E(NOE )=30.038 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=790.184 E(kin)=194.881 temperature=16.292 | | Etotal =720.323 grad(E)=1.616 E(BOND)=125.035 E(ANGL)=106.821 | | E(DIHE)=2.021 E(IMPR)=5.583 E(VDW )=53.557 E(ELEC)=118.586 | | E(HARM)=455.196 E(CDIH)=1.905 E(NCS )=0.000 E(NOE )=9.058 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 395898 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 396112 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 396103 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-2955.937 E(kin)=4802.629 temperature=401.494 | | Etotal =-7758.566 grad(E)=34.156 E(BOND)=1796.925 E(ANGL)=1306.639 | | E(DIHE)=602.935 E(IMPR)=106.334 E(VDW )=693.338 E(ELEC)=-13475.348 | | E(HARM)=1174.795 E(CDIH)=4.186 E(NCS )=0.000 E(NOE )=31.630 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2858.450 E(kin)=4813.713 temperature=402.421 | | Etotal =-7672.163 grad(E)=33.809 E(BOND)=1766.302 E(ANGL)=1292.454 | | E(DIHE)=597.987 E(IMPR)=101.636 E(VDW )=588.454 E(ELEC)=-13250.776 | | E(HARM)=1198.871 E(CDIH)=6.054 E(NCS )=0.000 E(NOE )=26.855 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=62.028 E(kin)=72.775 temperature=6.084 | | Etotal =97.998 grad(E)=0.691 E(BOND)=74.772 E(ANGL)=43.445 | | E(DIHE)=2.706 E(IMPR)=3.751 E(VDW )=56.573 E(ELEC)=106.125 | | E(HARM)=43.517 E(CDIH)=2.357 E(NCS )=0.000 E(NOE )=4.738 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-3343.680 E(kin)=4607.950 temperature=385.219 | | Etotal =-7951.630 grad(E)=32.918 E(BOND)=1688.182 E(ANGL)=1245.358 | | E(DIHE)=595.410 E(IMPR)=97.025 E(VDW )=615.988 E(ELEC)=-13336.657 | | E(HARM)=1109.199 E(CDIH)=5.418 E(NCS )=0.000 E(NOE )=28.446 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=741.328 E(kin)=252.934 temperature=21.145 | | Etotal =585.095 grad(E)=1.529 E(BOND)=129.287 E(ANGL)=94.166 | | E(DIHE)=3.514 E(IMPR)=6.624 E(VDW )=61.584 E(ELEC)=141.556 | | E(HARM)=335.543 E(CDIH)=2.235 E(NCS )=0.000 E(NOE )=7.402 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 395930 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 395913 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 395826 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-2860.254 E(kin)=4714.184 temperature=394.100 | | Etotal =-7574.438 grad(E)=34.118 E(BOND)=1766.873 E(ANGL)=1328.111 | | E(DIHE)=602.485 E(IMPR)=101.057 E(VDW )=600.807 E(ELEC)=-13213.125 | | E(HARM)=1204.532 E(CDIH)=4.617 E(NCS )=0.000 E(NOE )=30.205 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2952.697 E(kin)=4766.167 temperature=398.446 | | Etotal =-7718.863 grad(E)=33.739 E(BOND)=1742.258 E(ANGL)=1284.228 | | E(DIHE)=600.055 E(IMPR)=100.179 E(VDW )=656.103 E(ELEC)=-13283.847 | | E(HARM)=1145.750 E(CDIH)=8.030 E(NCS )=0.000 E(NOE )=28.381 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=36.236 E(kin)=62.061 temperature=5.188 | | Etotal =79.543 grad(E)=0.441 E(BOND)=72.946 E(ANGL)=36.478 | | E(DIHE)=2.488 E(IMPR)=1.988 E(VDW )=27.214 E(ELEC)=67.897 | | E(HARM)=33.542 E(CDIH)=2.847 E(NCS )=0.000 E(NOE )=2.215 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-3213.352 E(kin)=4660.689 temperature=389.628 | | Etotal =-7874.041 grad(E)=33.192 E(BOND)=1706.207 E(ANGL)=1258.315 | | E(DIHE)=596.958 E(IMPR)=98.076 E(VDW )=629.360 E(ELEC)=-13319.053 | | E(HARM)=1121.383 E(CDIH)=6.289 E(NCS )=0.000 E(NOE )=28.425 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=633.077 E(kin)=222.479 temperature=18.599 | | Etotal =492.314 grad(E)=1.332 E(BOND)=116.477 E(ANGL)=81.797 | | E(DIHE)=3.884 E(IMPR)=5.725 E(VDW )=55.972 E(ELEC)=124.560 | | E(HARM)=275.194 E(CDIH)=2.748 E(NCS )=0.000 E(NOE )=6.177 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 395936 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 396108 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 396277 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-3029.272 E(kin)=4835.481 temperature=404.240 | | Etotal =-7864.753 grad(E)=33.067 E(BOND)=1651.999 E(ANGL)=1275.897 | | E(DIHE)=591.863 E(IMPR)=102.865 E(VDW )=642.716 E(ELEC)=-13278.794 | | E(HARM)=1103.393 E(CDIH)=9.046 E(NCS )=0.000 E(NOE )=36.261 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2903.383 E(kin)=4815.401 temperature=402.562 | | Etotal =-7718.784 grad(E)=33.737 E(BOND)=1744.285 E(ANGL)=1288.578 | | E(DIHE)=599.883 E(IMPR)=106.102 E(VDW )=618.281 E(ELEC)=-13291.114 | | E(HARM)=1180.001 E(CDIH)=7.987 E(NCS )=0.000 E(NOE )=27.214 | | 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)=70.516 E(kin)=48.852 temperature=4.084 | | Etotal =95.624 grad(E)=0.389 E(BOND)=60.053 E(ANGL)=26.914 | | E(DIHE)=2.998 E(IMPR)=2.530 E(VDW )=8.589 E(ELEC)=52.268 | | E(HARM)=51.439 E(CDIH)=3.097 E(NCS )=0.000 E(NOE )=3.765 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-3135.860 E(kin)=4699.367 temperature=392.861 | | Etotal =-7835.227 grad(E)=33.328 E(BOND)=1715.727 E(ANGL)=1265.880 | | E(DIHE)=597.689 E(IMPR)=100.083 E(VDW )=626.590 E(ELEC)=-13312.069 | | E(HARM)=1136.037 E(CDIH)=6.713 E(NCS )=0.000 E(NOE )=28.122 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=565.552 E(kin)=205.444 temperature=17.175 | | Etotal =434.265 grad(E)=1.193 E(BOND)=106.530 E(ANGL)=73.286 | | E(DIHE)=3.895 E(IMPR)=6.186 E(VDW )=48.899 E(ELEC)=111.650 | | E(HARM)=241.049 E(CDIH)=2.933 E(NCS )=0.000 E(NOE )=5.695 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 18.22732 -14.26641 -4.20448 velocity [A/ps] : -0.01403 -0.00549 -0.05197 ang. mom. [amu A/ps] : 101296.93868 -58235.46445 109791.34530 kin. ener. [Kcal/mol] : 0.70205 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: 4013 atoms have been selected out of 4013 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4013 atoms have been selected out of 4013 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4013 atoms have been selected out of 4013 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 = $kharm) (not name h* and not resname ANI) SELRPN: 1571 atoms have been selected out of 4013 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4013 atoms have been selected out of 4013 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4013 atoms have been selected out of 4013 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4013 atoms have been selected out of 4013 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= 12039 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 18.22732 -14.26641 -4.20448 velocity [A/ps] : 0.03351 -0.00560 0.03941 ang. mom. [amu A/ps] :-112023.39905 63672.14893 -55418.47909 kin. ener. [Kcal/mol] : 0.64915 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 18.22732 -14.26641 -4.20448 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)=-3089.286 E(kin)=5878.860 temperature=491.466 | | Etotal =-8968.146 grad(E)=32.533 E(BOND)=1651.999 E(ANGL)=1275.897 | | E(DIHE)=591.863 E(IMPR)=102.865 E(VDW )=642.716 E(ELEC)=-13278.794 | | E(HARM)=0.000 E(CDIH)=9.046 E(NCS )=0.000 E(NOE )=36.261 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 396144 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 396164 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 396332 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-458.791 E(kin)=5980.645 temperature=499.975 | | Etotal =-6439.436 grad(E)=38.047 E(BOND)=2146.046 E(ANGL)=1607.496 | | E(DIHE)=603.655 E(IMPR)=111.724 E(VDW )=530.021 E(ELEC)=-13083.468 | | E(HARM)=1610.108 E(CDIH)=2.871 E(NCS )=0.000 E(NOE )=32.111 | | 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)=-1591.342 E(kin)=5552.479 temperature=464.180 | | Etotal =-7143.821 grad(E)=36.432 E(BOND)=1977.040 E(ANGL)=1501.569 | | E(DIHE)=598.384 E(IMPR)=106.198 E(VDW )=629.102 E(ELEC)=-13202.838 | | E(HARM)=1200.633 E(CDIH)=8.933 E(NCS )=0.000 E(NOE )=37.159 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=885.698 E(kin)=204.979 temperature=17.136 | | Etotal =789.494 grad(E)=1.464 E(BOND)=138.717 E(ANGL)=99.783 | | E(DIHE)=2.976 E(IMPR)=2.818 E(VDW )=58.210 E(ELEC)=110.613 | | E(HARM)=542.589 E(CDIH)=3.627 E(NCS )=0.000 E(NOE )=5.542 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 396699 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 396847 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 396851 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-485.032 E(kin)=5936.652 temperature=496.297 | | Etotal =-6421.684 grad(E)=38.482 E(BOND)=2219.029 E(ANGL)=1651.899 | | E(DIHE)=601.592 E(IMPR)=107.428 E(VDW )=683.781 E(ELEC)=-13138.458 | | E(HARM)=1407.421 E(CDIH)=3.728 E(NCS )=0.000 E(NOE )=41.895 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-483.558 E(kin)=5985.055 temperature=500.343 | | Etotal =-6468.613 grad(E)=38.113 E(BOND)=2131.791 E(ANGL)=1629.646 | | E(DIHE)=598.272 E(IMPR)=109.159 E(VDW )=556.788 E(ELEC)=-12973.809 | | E(HARM)=1436.958 E(CDIH)=6.655 E(NCS )=0.000 E(NOE )=35.926 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=18.587 E(kin)=37.092 temperature=3.101 | | Etotal =37.503 grad(E)=0.210 E(BOND)=56.113 E(ANGL)=36.404 | | E(DIHE)=5.059 E(IMPR)=4.906 E(VDW )=58.146 E(ELEC)=87.811 | | E(HARM)=60.222 E(CDIH)=3.273 E(NCS )=0.000 E(NOE )=3.919 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-1037.450 E(kin)=5768.767 temperature=482.262 | | Etotal =-6806.217 grad(E)=37.273 E(BOND)=2054.415 E(ANGL)=1565.607 | | E(DIHE)=598.328 E(IMPR)=107.678 E(VDW )=592.945 E(ELEC)=-13088.323 | | E(HARM)=1318.796 E(CDIH)=7.794 E(NCS )=0.000 E(NOE )=36.543 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=836.181 E(kin)=261.680 temperature=21.876 | | Etotal =652.939 grad(E)=1.342 E(BOND)=131.082 E(ANGL)=98.701 | | E(DIHE)=4.150 E(IMPR)=4.266 E(VDW )=68.498 E(ELEC)=151.943 | | E(HARM)=403.704 E(CDIH)=3.637 E(NCS )=0.000 E(NOE )=4.839 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 396850 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 396803 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 396323 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 396179 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-472.364 E(kin)=5833.251 temperature=487.653 | | Etotal =-6305.614 grad(E)=38.837 E(BOND)=2153.898 E(ANGL)=1644.995 | | E(DIHE)=598.609 E(IMPR)=118.606 E(VDW )=624.897 E(ELEC)=-12907.073 | | E(HARM)=1423.376 E(CDIH)=4.098 E(NCS )=0.000 E(NOE )=32.980 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-516.641 E(kin)=5976.527 temperature=499.630 | | Etotal =-6493.168 grad(E)=38.048 E(BOND)=2111.642 E(ANGL)=1634.513 | | E(DIHE)=598.543 E(IMPR)=108.830 E(VDW )=636.166 E(ELEC)=-13022.424 | | E(HARM)=1398.762 E(CDIH)=8.269 E(NCS )=0.000 E(NOE )=32.532 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=19.770 E(kin)=56.860 temperature=4.753 | | Etotal =60.993 grad(E)=0.394 E(BOND)=52.856 E(ANGL)=36.817 | | E(DIHE)=2.099 E(IMPR)=4.755 E(VDW )=49.370 E(ELEC)=79.444 | | E(HARM)=16.377 E(CDIH)=4.129 E(NCS )=0.000 E(NOE )=3.266 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-863.847 E(kin)=5838.020 temperature=488.051 | | Etotal =-6701.867 grad(E)=37.531 E(BOND)=2073.491 E(ANGL)=1588.576 | | E(DIHE)=598.400 E(IMPR)=108.062 E(VDW )=607.352 E(ELEC)=-13066.357 | | E(HARM)=1345.451 E(CDIH)=7.952 E(NCS )=0.000 E(NOE )=35.206 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=725.630 E(kin)=237.320 temperature=19.840 | | Etotal =554.290 grad(E)=1.177 E(BOND)=114.517 E(ANGL)=89.451 | | E(DIHE)=3.600 E(IMPR)=4.468 E(VDW )=65.997 E(ELEC)=135.867 | | E(HARM)=331.906 E(CDIH)=3.815 E(NCS )=0.000 E(NOE )=4.769 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 395890 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 395698 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 395886 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-526.227 E(kin)=6092.901 temperature=509.359 | | Etotal =-6619.128 grad(E)=37.536 E(BOND)=2050.704 E(ANGL)=1580.624 | | E(DIHE)=597.385 E(IMPR)=106.236 E(VDW )=573.145 E(ELEC)=-12936.160 | | E(HARM)=1355.667 E(CDIH)=14.926 E(NCS )=0.000 E(NOE )=38.346 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-435.520 E(kin)=5995.002 temperature=501.175 | | Etotal =-6430.522 grad(E)=38.136 E(BOND)=2122.832 E(ANGL)=1632.975 | | E(DIHE)=600.612 E(IMPR)=105.062 E(VDW )=589.463 E(ELEC)=-12946.946 | | E(HARM)=1422.129 E(CDIH)=7.098 E(NCS )=0.000 E(NOE )=36.253 | | 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)=46.429 E(kin)=59.979 temperature=5.014 | | Etotal =83.012 grad(E)=0.421 E(BOND)=61.250 E(ANGL)=36.763 | | E(DIHE)=5.165 E(IMPR)=3.367 E(VDW )=24.297 E(ELEC)=47.035 | | E(HARM)=42.138 E(CDIH)=3.165 E(NCS )=0.000 E(NOE )=4.314 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-756.765 E(kin)=5877.266 temperature=491.332 | | Etotal =-6634.031 grad(E)=37.682 E(BOND)=2085.826 E(ANGL)=1599.676 | | E(DIHE)=598.953 E(IMPR)=107.312 E(VDW )=602.880 E(ELEC)=-13036.504 | | E(HARM)=1364.621 E(CDIH)=7.739 E(NCS )=0.000 E(NOE )=35.468 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=655.624 E(kin)=218.542 temperature=18.270 | | Etotal =495.940 grad(E)=1.073 E(BOND)=105.971 E(ANGL)=81.906 | | E(DIHE)=4.160 E(IMPR)=4.415 E(VDW )=58.943 E(ELEC)=130.658 | | E(HARM)=290.117 E(CDIH)=3.682 E(NCS )=0.000 E(NOE )=4.681 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 18.22770 -14.26415 -4.20499 velocity [A/ps] : 0.02941 0.05900 0.02807 ang. mom. [amu A/ps] : 88406.63452-143698.41352-136494.65730 kin. ener. [Kcal/mol] : 1.23108 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: 4013 atoms have been selected out of 4013 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4013 atoms have been selected out of 4013 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4013 atoms have been selected out of 4013 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, $kharm - 4)) X-PLOR> vector do (refx=x) (not resname ANI) X-PLOR> vector do (refy=y) (not resname ANI) X-PLOR> vector do (refz=z) (not resname ANI) X-PLOR> end loop heat X-PLOR> X-PLOR> X-PLOR> X-PLOR> ! refinement at high T: X-PLOR> constraints CONS> interaction (not resname ANI) (not resname ANI) weights * 1 dihed 3 end SELRPN: 4013 atoms have been selected out of 4013 SELRPN: 4013 atoms have been selected out of 4013 CONS> interaction ( resname ANI) ( resname ANI) weights * 1 end SELRPN: 0 atoms have been selected out of 4013 SELRPN: 0 atoms have been selected out of 4013 CONS> end X-PLOR> X-PLOR> vector do (harm = 0) (not resname ANI) SELRPN: 4013 atoms have been selected out of 4013 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4013 atoms have been selected out of 4013 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4013 atoms have been selected out of 4013 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4013 atoms have been selected out of 4013 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= 12039 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 18.22770 -14.26415 -4.20499 velocity [A/ps] : -0.02078 -0.01553 0.01256 ang. mom. [amu A/ps] : 33339.62603 -34543.43317-166381.21855 kin. ener. [Kcal/mol] : 0.19923 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 18.22770 -14.26415 -4.20499 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 10380 exclusions, 3543 interactions(1-4) and 6837 GB exclusions NBONDS: found 395858 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)=-715.019 E(kin)=6065.005 temperature=507.027 | | Etotal =-6780.024 grad(E)=37.059 E(BOND)=2050.704 E(ANGL)=1580.624 | | E(DIHE)=1792.156 E(IMPR)=106.236 E(VDW )=573.145 E(ELEC)=-12936.160 | | E(HARM)=0.000 E(CDIH)=14.926 E(NCS )=0.000 E(NOE )=38.346 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 396211 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 396583 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 396973 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 397245 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-700.938 E(kin)=5971.798 temperature=499.235 | | Etotal =-6672.736 grad(E)=37.746 E(BOND)=2080.981 E(ANGL)=1788.586 | | E(DIHE)=1504.509 E(IMPR)=124.340 E(VDW )=526.718 E(ELEC)=-12765.465 | | E(HARM)=0.000 E(CDIH)=7.160 E(NCS )=0.000 E(NOE )=60.435 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-689.845 E(kin)=5979.597 temperature=499.887 | | Etotal =-6669.442 grad(E)=37.210 E(BOND)=2056.649 E(ANGL)=1677.664 | | E(DIHE)=1659.291 E(IMPR)=116.471 E(VDW )=651.440 E(ELEC)=-12888.111 | | E(HARM)=0.000 E(CDIH)=11.172 E(NCS )=0.000 E(NOE )=45.983 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=56.179 E(kin)=69.266 temperature=5.791 | | Etotal =81.884 grad(E)=0.314 E(BOND)=48.280 E(ANGL)=57.086 | | E(DIHE)=78.880 E(IMPR)=6.480 E(VDW )=63.779 E(ELEC)=77.903 | | E(HARM)=0.000 E(CDIH)=2.754 E(NCS )=0.000 E(NOE )=7.656 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 397749 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 398397 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 399164 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 399773 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 400642 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-1010.623 E(kin)=5999.045 temperature=501.513 | | Etotal =-7009.668 grad(E)=36.772 E(BOND)=2023.834 E(ANGL)=1742.830 | | E(DIHE)=1413.112 E(IMPR)=132.154 E(VDW )=314.334 E(ELEC)=-12701.030 | | E(HARM)=0.000 E(CDIH)=5.153 E(NCS )=0.000 E(NOE )=59.947 | | 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)=-920.107 E(kin)=6018.915 temperature=503.174 | | Etotal =-6939.021 grad(E)=36.729 E(BOND)=1996.834 E(ANGL)=1717.269 | | E(DIHE)=1442.282 E(IMPR)=126.319 E(VDW )=363.761 E(ELEC)=-12650.096 | | E(HARM)=0.000 E(CDIH)=7.619 E(NCS )=0.000 E(NOE )=56.991 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=89.854 E(kin)=51.593 temperature=4.313 | | Etotal =77.169 grad(E)=0.379 E(BOND)=47.310 E(ANGL)=33.844 | | E(DIHE)=29.121 E(IMPR)=4.174 E(VDW )=52.548 E(ELEC)=53.577 | | E(HARM)=0.000 E(CDIH)=2.701 E(NCS )=0.000 E(NOE )=11.602 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-804.976 E(kin)=5999.256 temperature=501.531 | | Etotal =-6804.232 grad(E)=36.970 E(BOND)=2026.742 E(ANGL)=1697.467 | | E(DIHE)=1550.786 E(IMPR)=121.395 E(VDW )=507.600 E(ELEC)=-12769.104 | | E(HARM)=0.000 E(CDIH)=9.395 E(NCS )=0.000 E(NOE )=51.487 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=137.368 E(kin)=64.158 temperature=5.364 | | Etotal =156.519 grad(E)=0.423 E(BOND)=56.383 E(ANGL)=50.934 | | E(DIHE)=123.727 E(IMPR)=7.345 E(VDW )=155.256 E(ELEC)=136.501 | | E(HARM)=0.000 E(CDIH)=3.255 E(NCS )=0.000 E(NOE )=11.265 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 401189 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 402140 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 403217 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 404483 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 405818 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-1279.890 E(kin)=6059.033 temperature=506.528 | | Etotal =-7338.923 grad(E)=35.768 E(BOND)=1909.496 E(ANGL)=1678.149 | | E(DIHE)=1400.996 E(IMPR)=159.402 E(VDW )=454.732 E(ELEC)=-13023.856 | | E(HARM)=0.000 E(CDIH)=6.377 E(NCS )=0.000 E(NOE )=75.782 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1192.377 E(kin)=6014.112 temperature=502.772 | | Etotal =-7206.489 grad(E)=36.333 E(BOND)=1959.258 E(ANGL)=1736.081 | | E(DIHE)=1418.403 E(IMPR)=145.811 E(VDW )=358.158 E(ELEC)=-12888.882 | | E(HARM)=0.000 E(CDIH)=11.422 E(NCS )=0.000 E(NOE )=53.259 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=75.347 E(kin)=46.673 temperature=3.902 | | Etotal =69.326 grad(E)=0.323 E(BOND)=32.411 E(ANGL)=35.638 | | E(DIHE)=5.679 E(IMPR)=7.013 E(VDW )=49.465 E(ELEC)=101.131 | | E(HARM)=0.000 E(CDIH)=6.741 E(NCS )=0.000 E(NOE )=10.320 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-934.109 E(kin)=6004.208 temperature=501.945 | | Etotal =-6938.317 grad(E)=36.757 E(BOND)=2004.247 E(ANGL)=1710.338 | | E(DIHE)=1506.658 E(IMPR)=129.534 E(VDW )=457.786 E(ELEC)=-12809.030 | | E(HARM)=0.000 E(CDIH)=10.071 E(NCS )=0.000 E(NOE )=52.078 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=218.686 E(kin)=59.324 temperature=4.959 | | Etotal =232.147 grad(E)=0.494 E(BOND)=59.004 E(ANGL)=49.842 | | E(DIHE)=118.789 E(IMPR)=13.596 E(VDW )=147.811 E(ELEC)=137.909 | | E(HARM)=0.000 E(CDIH)=4.809 E(NCS )=0.000 E(NOE )=10.991 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 407260 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 408567 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 410139 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 411629 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-1419.531 E(kin)=6041.685 temperature=505.077 | | Etotal =-7461.215 grad(E)=35.541 E(BOND)=1907.791 E(ANGL)=1724.698 | | E(DIHE)=1377.584 E(IMPR)=163.697 E(VDW )=413.323 E(ELEC)=-13106.211 | | E(HARM)=0.000 E(CDIH)=6.834 E(NCS )=0.000 E(NOE )=51.069 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1373.070 E(kin)=5998.001 temperature=501.426 | | Etotal =-7371.071 grad(E)=36.075 E(BOND)=1939.410 E(ANGL)=1730.355 | | E(DIHE)=1389.727 E(IMPR)=159.221 E(VDW )=445.653 E(ELEC)=-13104.618 | | E(HARM)=0.000 E(CDIH)=9.940 E(NCS )=0.000 E(NOE )=59.241 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=37.348 E(kin)=36.328 temperature=3.037 | | Etotal =45.374 grad(E)=0.288 E(BOND)=32.280 E(ANGL)=32.463 | | E(DIHE)=9.068 E(IMPR)=4.134 E(VDW )=15.234 E(ELEC)=39.595 | | E(HARM)=0.000 E(CDIH)=2.832 E(NCS )=0.000 E(NOE )=7.889 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-1043.850 E(kin)=6002.656 temperature=501.815 | | Etotal =-7046.506 grad(E)=36.587 E(BOND)=1988.038 E(ANGL)=1715.342 | | E(DIHE)=1477.426 E(IMPR)=136.955 E(VDW )=454.753 E(ELEC)=-12882.927 | | E(HARM)=0.000 E(CDIH)=10.038 E(NCS )=0.000 E(NOE )=53.868 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=268.970 E(kin)=54.559 temperature=4.561 | | Etotal =275.768 grad(E)=0.540 E(BOND)=60.497 E(ANGL)=46.923 | | E(DIHE)=114.749 E(IMPR)=17.554 E(VDW )=128.342 E(ELEC)=176.177 | | E(HARM)=0.000 E(CDIH)=4.399 E(NCS )=0.000 E(NOE )=10.760 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 413381 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 415070 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 416851 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 418418 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 250 at 1.00000 ps -------------------------------- | E(kin)+E(total)=-1759.755 E(kin)=5991.666 temperature=500.896 | | Etotal =-7751.421 grad(E)=35.840 E(BOND)=1933.742 E(ANGL)=1674.339 | | E(DIHE)=1359.764 E(IMPR)=167.116 E(VDW )=348.121 E(ELEC)=-13285.969 | | E(HARM)=0.000 E(CDIH)=4.991 E(NCS )=0.000 E(NOE )=46.475 | | 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)=-1555.388 E(kin)=6022.856 temperature=503.503 | | Etotal =-7578.245 grad(E)=35.776 E(BOND)=1911.743 E(ANGL)=1722.324 | | E(DIHE)=1362.798 E(IMPR)=159.905 E(VDW )=416.718 E(ELEC)=-13213.666 | | E(HARM)=0.000 E(CDIH)=10.743 E(NCS )=0.000 E(NOE )=51.190 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=109.614 E(kin)=39.558 temperature=3.307 | | Etotal =128.503 grad(E)=0.309 E(BOND)=37.525 E(ANGL)=40.291 | | E(DIHE)=9.243 E(IMPR)=7.739 E(VDW )=21.258 E(ELEC)=61.760 | | E(HARM)=0.000 E(CDIH)=4.173 E(NCS )=0.000 E(NOE )=4.432 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 250 steps ----------------------------- | E(kin)+E(total)=-1146.157 E(kin)=6006.696 temperature=502.153 | | Etotal =-7152.854 grad(E)=36.425 E(BOND)=1972.779 E(ANGL)=1716.739 | | E(DIHE)=1454.500 E(IMPR)=141.545 E(VDW )=447.146 E(ELEC)=-12949.075 | | E(HARM)=0.000 E(CDIH)=10.179 E(NCS )=0.000 E(NOE )=53.333 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 250 steps ----------------------- | E(kin)+E(total)=319.604 E(kin)=52.532 temperature=4.392 | | Etotal =330.727 grad(E)=0.598 E(BOND)=64.349 E(ANGL)=45.759 | | E(DIHE)=112.487 E(IMPR)=18.514 E(VDW )=116.186 E(ELEC)=207.595 | | E(HARM)=0.000 E(CDIH)=4.364 E(NCS )=0.000 E(NOE )=9.884 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 420123 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 421668 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 423713 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 425777 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 427867 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 300 at 1.20000 ps -------------------------------- | E(kin)+E(total)=-1838.743 E(kin)=5977.814 temperature=499.738 | | Etotal =-7816.557 grad(E)=35.098 E(BOND)=1901.995 E(ANGL)=1682.082 | | E(DIHE)=1340.509 E(IMPR)=145.010 E(VDW )=358.480 E(ELEC)=-13300.538 | | E(HARM)=0.000 E(CDIH)=13.399 E(NCS )=0.000 E(NOE )=42.506 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1837.559 E(kin)=5988.815 temperature=500.658 | | Etotal =-7826.373 grad(E)=35.369 E(BOND)=1876.365 E(ANGL)=1658.543 | | E(DIHE)=1346.424 E(IMPR)=152.513 E(VDW )=355.533 E(ELEC)=-13284.645 | | E(HARM)=0.000 E(CDIH)=10.909 E(NCS )=0.000 E(NOE )=57.984 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=24.693 E(kin)=33.728 temperature=2.820 | | Etotal =32.358 grad(E)=0.235 E(BOND)=36.594 E(ANGL)=21.421 | | E(DIHE)=8.678 E(IMPR)=7.190 E(VDW )=14.306 E(ELEC)=28.768 | | E(HARM)=0.000 E(CDIH)=3.042 E(NCS )=0.000 E(NOE )=5.940 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 300 steps ----------------------------- | E(kin)+E(total)=-1261.391 E(kin)=6003.716 temperature=501.903 | | Etotal =-7265.107 grad(E)=36.249 E(BOND)=1956.710 E(ANGL)=1707.039 | | E(DIHE)=1436.488 E(IMPR)=143.373 E(VDW )=431.877 E(ELEC)=-13005.003 | | E(HARM)=0.000 E(CDIH)=10.301 E(NCS )=0.000 E(NOE )=54.108 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 300 steps ----------------------- | E(kin)+E(total)=389.381 E(kin)=50.335 temperature=4.208 | | Etotal =392.847 grad(E)=0.680 E(BOND)=70.463 E(ANGL)=47.872 | | E(DIHE)=110.359 E(IMPR)=17.634 E(VDW )=111.576 E(ELEC)=227.357 | | E(HARM)=0.000 E(CDIH)=4.182 E(NCS )=0.000 E(NOE )=9.503 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 429861 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 432129 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 433992 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 436264 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 350 at 1.40000 ps -------------------------------- | E(kin)+E(total)=-1902.022 E(kin)=6029.389 temperature=504.050 | | Etotal =-7931.411 grad(E)=34.831 E(BOND)=1891.610 E(ANGL)=1702.772 | | E(DIHE)=1345.468 E(IMPR)=145.728 E(VDW )=566.819 E(ELEC)=-13638.959 | | E(HARM)=0.000 E(CDIH)=11.409 E(NCS )=0.000 E(NOE )=43.741 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1873.614 E(kin)=5989.960 temperature=500.753 | | Etotal =-7863.573 grad(E)=35.206 E(BOND)=1869.805 E(ANGL)=1712.676 | | E(DIHE)=1335.364 E(IMPR)=146.960 E(VDW )=462.831 E(ELEC)=-13455.266 | | E(HARM)=0.000 E(CDIH)=13.356 E(NCS )=0.000 E(NOE )=50.700 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=44.094 E(kin)=49.342 temperature=4.125 | | Etotal =63.862 grad(E)=0.412 E(BOND)=33.917 E(ANGL)=28.731 | | E(DIHE)=7.091 E(IMPR)=5.218 E(VDW )=68.612 E(ELEC)=106.179 | | E(HARM)=0.000 E(CDIH)=3.511 E(NCS )=0.000 E(NOE )=6.386 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 350 steps ----------------------------- | E(kin)+E(total)=-1348.851 E(kin)=6001.751 temperature=501.739 | | Etotal =-7350.602 grad(E)=36.100 E(BOND)=1944.295 E(ANGL)=1707.845 | | E(DIHE)=1422.041 E(IMPR)=143.886 E(VDW )=436.299 E(ELEC)=-13069.326 | | E(HARM)=0.000 E(CDIH)=10.737 E(NCS )=0.000 E(NOE )=53.621 | | E(COUP)=0.000 E(CARB)=0.000 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)=419.680 E(kin)=50.425 temperature=4.215 | | Etotal =420.382 grad(E)=0.744 E(BOND)=73.108 E(ANGL)=45.675 | | E(DIHE)=108.160 E(IMPR)=16.493 E(VDW )=107.054 E(ELEC)=265.974 | | E(HARM)=0.000 E(CDIH)=4.230 E(NCS )=0.000 E(NOE )=9.201 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 438358 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 439841 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 441425 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 443291 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 445060 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 447198 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 400 at 1.60000 ps -------------------------------- | E(kin)+E(total)=-2082.368 E(kin)=5995.092 temperature=501.182 | | Etotal =-8077.460 grad(E)=35.055 E(BOND)=1846.344 E(ANGL)=1668.850 | | E(DIHE)=1316.067 E(IMPR)=167.221 E(VDW )=478.420 E(ELEC)=-13617.834 | | E(HARM)=0.000 E(CDIH)=10.543 E(NCS )=0.000 E(NOE )=52.930 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2004.920 E(kin)=6003.500 temperature=501.885 | | Etotal =-8008.421 grad(E)=35.030 E(BOND)=1854.975 E(ANGL)=1716.270 | | E(DIHE)=1326.586 E(IMPR)=159.485 E(VDW )=494.372 E(ELEC)=-13625.091 | | E(HARM)=0.000 E(CDIH)=10.733 E(NCS )=0.000 E(NOE )=54.249 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=50.612 E(kin)=41.804 temperature=3.495 | | Etotal =60.658 grad(E)=0.332 E(BOND)=38.709 E(ANGL)=26.959 | | E(DIHE)=11.347 E(IMPR)=5.888 E(VDW )=27.830 E(ELEC)=34.604 | | E(HARM)=0.000 E(CDIH)=3.308 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 | ------------------------------------------------------------------------------- --------------- averages for last 400 steps ----------------------------- | E(kin)+E(total)=-1430.860 E(kin)=6001.970 temperature=501.757 | | Etotal =-7432.829 grad(E)=35.966 E(BOND)=1933.130 E(ANGL)=1708.898 | | E(DIHE)=1410.109 E(IMPR)=145.836 E(VDW )=443.558 E(ELEC)=-13138.797 | | E(HARM)=0.000 E(CDIH)=10.737 E(NCS )=0.000 E(NOE )=53.700 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 400 steps ----------------------- | E(kin)+E(total)=448.902 E(kin)=49.433 temperature=4.133 | | Etotal =449.911 grad(E)=0.789 E(BOND)=75.740 E(ANGL)=43.864 | | E(DIHE)=106.061 E(IMPR)=16.400 E(VDW )=102.438 E(ELEC)=309.568 | | E(HARM)=0.000 E(CDIH)=4.126 E(NCS )=0.000 E(NOE )=8.904 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 449180 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 451394 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 453073 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 455482 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 450 at 1.80000 ps -------------------------------- | E(kin)+E(total)=-2137.678 E(kin)=5938.891 temperature=496.484 | | Etotal =-8076.568 grad(E)=35.317 E(BOND)=1907.866 E(ANGL)=1700.585 | | E(DIHE)=1327.888 E(IMPR)=164.771 E(VDW )=475.347 E(ELEC)=-13694.657 | | E(HARM)=0.000 E(CDIH)=14.389 E(NCS )=0.000 E(NOE )=27.242 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2142.249 E(kin)=5986.524 temperature=500.466 | | Etotal =-8128.773 grad(E)=34.893 E(BOND)=1843.707 E(ANGL)=1703.801 | | E(DIHE)=1316.380 E(IMPR)=174.048 E(VDW )=474.883 E(ELEC)=-13710.136 | | E(HARM)=0.000 E(CDIH)=11.683 E(NCS )=0.000 E(NOE )=56.861 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=22.373 E(kin)=35.908 temperature=3.002 | | Etotal =37.436 grad(E)=0.328 E(BOND)=37.236 E(ANGL)=25.560 | | E(DIHE)=6.113 E(IMPR)=4.108 E(VDW )=11.066 E(ELEC)=38.246 | | E(HARM)=0.000 E(CDIH)=2.932 E(NCS )=0.000 E(NOE )=11.097 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 450 steps ----------------------------- | E(kin)+E(total)=-1509.903 E(kin)=6000.253 temperature=501.614 | | Etotal =-7510.156 grad(E)=35.847 E(BOND)=1923.194 E(ANGL)=1708.331 | | E(DIHE)=1399.695 E(IMPR)=148.970 E(VDW )=447.039 E(ELEC)=-13202.279 | | E(HARM)=0.000 E(CDIH)=10.842 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 450 steps ----------------------- | E(kin)+E(total)=478.708 E(kin)=48.363 temperature=4.043 | | Etotal =477.410 grad(E)=0.824 E(BOND)=77.737 E(ANGL)=42.254 | | E(DIHE)=104.264 E(IMPR)=17.876 E(VDW )=97.150 E(ELEC)=342.909 | | E(HARM)=0.000 E(CDIH)=4.022 E(NCS )=0.000 E(NOE )=9.227 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 457424 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 459359 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 461365 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 463578 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 500 at 2.00000 ps -------------------------------- | E(kin)+E(total)=-2118.497 E(kin)=5963.479 temperature=498.540 | | Etotal =-8081.976 grad(E)=35.002 E(BOND)=1871.816 E(ANGL)=1719.924 | | E(DIHE)=1298.376 E(IMPR)=141.116 E(VDW )=384.375 E(ELEC)=-13560.069 | | E(HARM)=0.000 E(CDIH)=11.837 E(NCS )=0.000 E(NOE )=50.649 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2146.684 E(kin)=5978.941 temperature=499.832 | | Etotal =-8125.625 grad(E)=34.882 E(BOND)=1834.546 E(ANGL)=1713.902 | | E(DIHE)=1307.887 E(IMPR)=158.111 E(VDW )=438.980 E(ELEC)=-13637.577 | | E(HARM)=0.000 E(CDIH)=12.041 E(NCS )=0.000 E(NOE )=46.486 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=28.716 E(kin)=33.242 temperature=2.779 | | Etotal =43.084 grad(E)=0.243 E(BOND)=29.286 E(ANGL)=24.381 | | E(DIHE)=5.946 E(IMPR)=9.229 E(VDW )=31.519 E(ELEC)=46.384 | | E(HARM)=0.000 E(CDIH)=3.848 E(NCS )=0.000 E(NOE )=7.648 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 500 steps ----------------------------- | E(kin)+E(total)=-1573.581 E(kin)=5998.122 temperature=501.436 | | Etotal =-7571.703 grad(E)=35.750 E(BOND)=1914.329 E(ANGL)=1708.888 | | E(DIHE)=1390.514 E(IMPR)=149.884 E(VDW )=446.233 E(ELEC)=-13245.809 | | E(HARM)=0.000 E(CDIH)=10.962 E(NCS )=0.000 E(NOE )=53.294 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 500 steps ----------------------- | E(kin)+E(total)=492.769 E(kin)=47.502 temperature=3.971 | | Etotal =489.292 grad(E)=0.837 E(BOND)=78.941 E(ANGL)=40.854 | | E(DIHE)=102.694 E(IMPR)=17.425 E(VDW )=92.734 E(ELEC)=350.851 | | E(HARM)=0.000 E(CDIH)=4.021 E(NCS )=0.000 E(NOE )=9.361 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 465561 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 467171 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 468888 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 470261 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 471835 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 550 at 2.20000 ps -------------------------------- | E(kin)+E(total)=-2177.647 E(kin)=5984.150 temperature=500.268 | | Etotal =-8161.798 grad(E)=35.350 E(BOND)=1864.527 E(ANGL)=1687.594 | | E(DIHE)=1321.308 E(IMPR)=147.287 E(VDW )=478.714 E(ELEC)=-13733.097 | | E(HARM)=0.000 E(CDIH)=10.430 E(NCS )=0.000 E(NOE )=61.439 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2118.785 E(kin)=5989.895 temperature=500.748 | | Etotal =-8108.680 grad(E)=34.920 E(BOND)=1835.653 E(ANGL)=1707.996 | | E(DIHE)=1299.374 E(IMPR)=141.496 E(VDW )=395.246 E(ELEC)=-13555.342 | | E(HARM)=0.000 E(CDIH)=9.796 E(NCS )=0.000 E(NOE )=57.100 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=24.277 E(kin)=43.216 temperature=3.613 | | Etotal =54.790 grad(E)=0.438 E(BOND)=31.678 E(ANGL)=32.239 | | E(DIHE)=7.605 E(IMPR)=4.014 E(VDW )=37.786 E(ELEC)=68.907 | | E(HARM)=0.000 E(CDIH)=2.675 E(NCS )=0.000 E(NOE )=6.544 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 550 steps ----------------------------- | E(kin)+E(total)=-1623.145 E(kin)=5997.374 temperature=501.373 | | Etotal =-7620.519 grad(E)=35.675 E(BOND)=1907.177 E(ANGL)=1708.807 | | E(DIHE)=1382.229 E(IMPR)=149.122 E(VDW )=441.598 E(ELEC)=-13273.948 | | E(HARM)=0.000 E(CDIH)=10.856 E(NCS )=0.000 E(NOE )=53.640 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 550 steps ----------------------- | E(kin)+E(total)=495.345 E(kin)=47.188 temperature=3.945 | | Etotal =491.676 grad(E)=0.844 E(BOND)=79.171 E(ANGL)=40.149 | | E(DIHE)=101.385 E(IMPR)=16.832 E(VDW )=90.346 E(ELEC)=346.779 | | E(HARM)=0.000 E(CDIH)=3.932 E(NCS )=0.000 E(NOE )=9.206 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 473102 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 474367 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 475618 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 476947 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 600 at 2.40000 ps -------------------------------- | E(kin)+E(total)=-2277.485 E(kin)=5972.258 temperature=499.274 | | Etotal =-8249.744 grad(E)=34.737 E(BOND)=1828.310 E(ANGL)=1762.223 | | E(DIHE)=1341.591 E(IMPR)=161.423 E(VDW )=349.865 E(ELEC)=-13773.564 | | E(HARM)=0.000 E(CDIH)=10.686 E(NCS )=0.000 E(NOE )=69.722 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2230.526 E(kin)=5992.866 temperature=500.996 | | Etotal =-8223.391 grad(E)=34.709 E(BOND)=1824.966 E(ANGL)=1736.911 | | E(DIHE)=1332.391 E(IMPR)=156.465 E(VDW )=421.329 E(ELEC)=-13771.239 | | E(HARM)=0.000 E(CDIH)=12.019 E(NCS )=0.000 E(NOE )=63.765 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=25.927 E(kin)=45.159 temperature=3.775 | | Etotal =53.459 grad(E)=0.490 E(BOND)=34.923 E(ANGL)=51.677 | | E(DIHE)=10.665 E(IMPR)=9.546 E(VDW )=41.056 E(ELEC)=36.961 | | E(HARM)=0.000 E(CDIH)=3.190 E(NCS )=0.000 E(NOE )=8.488 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 600 steps ----------------------------- | E(kin)+E(total)=-1673.760 E(kin)=5996.998 temperature=501.342 | | Etotal =-7670.759 grad(E)=35.594 E(BOND)=1900.326 E(ANGL)=1711.149 | | E(DIHE)=1378.076 E(IMPR)=149.734 E(VDW )=439.909 E(ELEC)=-13315.389 | | E(HARM)=0.000 E(CDIH)=10.953 E(NCS )=0.000 E(NOE )=54.484 | | 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 600 steps ----------------------- | E(kin)+E(total)=503.146 E(kin)=47.038 temperature=3.932 | | Etotal =499.601 grad(E)=0.862 E(BOND)=79.772 E(ANGL)=41.958 | | E(DIHE)=98.090 E(IMPR)=16.475 E(VDW )=87.488 E(ELEC)=359.498 | | E(HARM)=0.000 E(CDIH)=3.889 E(NCS )=0.000 E(NOE )=9.567 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 478397 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 479654 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 480795 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 482118 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 650 at 2.60000 ps -------------------------------- | E(kin)+E(total)=-2120.565 E(kin)=5965.859 temperature=498.739 | | Etotal =-8086.424 grad(E)=34.711 E(BOND)=1815.361 E(ANGL)=1845.665 | | E(DIHE)=1339.451 E(IMPR)=160.974 E(VDW )=442.920 E(ELEC)=-13742.871 | | E(HARM)=0.000 E(CDIH)=12.195 E(NCS )=0.000 E(NOE )=39.881 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2218.382 E(kin)=5960.681 temperature=498.306 | | Etotal =-8179.063 grad(E)=34.657 E(BOND)=1814.962 E(ANGL)=1761.390 | | E(DIHE)=1346.614 E(IMPR)=158.799 E(VDW )=412.104 E(ELEC)=-13732.140 | | E(HARM)=0.000 E(CDIH)=11.210 E(NCS )=0.000 E(NOE )=47.998 | | 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)=52.839 E(kin)=22.836 temperature=1.909 | | Etotal =61.707 grad(E)=0.161 E(BOND)=27.429 E(ANGL)=31.370 | | E(DIHE)=6.961 E(IMPR)=3.580 E(VDW )=44.088 E(ELEC)=21.034 | | E(HARM)=0.000 E(CDIH)=2.718 E(NCS )=0.000 E(NOE )=9.982 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 650 steps ----------------------------- | E(kin)+E(total)=-1715.654 E(kin)=5994.205 temperature=501.108 | | Etotal =-7709.859 grad(E)=35.522 E(BOND)=1893.759 E(ANGL)=1715.014 | | E(DIHE)=1375.656 E(IMPR)=150.431 E(VDW )=437.770 E(ELEC)=-13347.447 | | E(HARM)=0.000 E(CDIH)=10.973 E(NCS )=0.000 E(NOE )=53.985 | | 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 650 steps ----------------------- | E(kin)+E(total)=504.934 E(kin)=46.650 temperature=3.900 | | Etotal =499.040 grad(E)=0.867 E(BOND)=80.308 E(ANGL)=43.359 | | E(DIHE)=94.634 E(IMPR)=16.042 E(VDW )=85.263 E(ELEC)=362.855 | | E(HARM)=0.000 E(CDIH)=3.812 E(NCS )=0.000 E(NOE )=9.754 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 483180 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 484347 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 485164 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 486109 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 486695 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 700 at 2.80000 ps -------------------------------- | E(kin)+E(total)=-2283.898 E(kin)=5942.161 temperature=496.757 | | Etotal =-8226.059 grad(E)=34.703 E(BOND)=1812.645 E(ANGL)=1733.755 | | E(DIHE)=1328.694 E(IMPR)=152.291 E(VDW )=473.033 E(ELEC)=-13783.301 | | E(HARM)=0.000 E(CDIH)=13.550 E(NCS )=0.000 E(NOE )=43.275 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2220.591 E(kin)=6000.726 temperature=501.653 | | Etotal =-8221.317 grad(E)=34.683 E(BOND)=1826.422 E(ANGL)=1732.124 | | E(DIHE)=1336.647 E(IMPR)=150.075 E(VDW )=478.798 E(ELEC)=-13806.272 | | E(HARM)=0.000 E(CDIH)=11.154 E(NCS )=0.000 E(NOE )=49.736 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=55.309 E(kin)=31.215 temperature=2.610 | | Etotal =53.850 grad(E)=0.260 E(BOND)=29.622 E(ANGL)=37.134 | | E(DIHE)=11.429 E(IMPR)=4.160 E(VDW )=24.998 E(ELEC)=34.190 | | E(HARM)=0.000 E(CDIH)=2.956 E(NCS )=0.000 E(NOE )=4.667 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 700 steps ----------------------------- | E(kin)+E(total)=-1751.721 E(kin)=5994.671 temperature=501.147 | | Etotal =-7746.392 grad(E)=35.462 E(BOND)=1888.950 E(ANGL)=1716.236 | | E(DIHE)=1372.869 E(IMPR)=150.406 E(VDW )=440.700 E(ELEC)=-13380.220 | | E(HARM)=0.000 E(CDIH)=10.986 E(NCS )=0.000 E(NOE )=53.682 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 700 steps ----------------------- | E(kin)+E(total)=503.861 E(kin)=45.751 temperature=3.825 | | Etotal =498.808 grad(E)=0.865 E(BOND)=79.700 E(ANGL)=43.169 | | E(DIHE)=91.794 E(IMPR)=15.499 E(VDW )=83.107 E(ELEC)=369.197 | | E(HARM)=0.000 E(CDIH)=3.758 E(NCS )=0.000 E(NOE )=9.544 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 487343 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 488035 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 488762 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 489398 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 489775 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 750 at 3.00000 ps -------------------------------- | E(kin)+E(total)=-2361.678 E(kin)=5974.045 temperature=499.423 | | Etotal =-8335.724 grad(E)=34.768 E(BOND)=1787.175 E(ANGL)=1742.738 | | E(DIHE)=1302.607 E(IMPR)=161.736 E(VDW )=304.281 E(ELEC)=-13713.788 | | E(HARM)=0.000 E(CDIH)=15.616 E(NCS )=0.000 E(NOE )=63.910 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2314.394 E(kin)=5991.515 temperature=500.883 | | Etotal =-8305.908 grad(E)=34.587 E(BOND)=1813.339 E(ANGL)=1742.734 | | E(DIHE)=1307.200 E(IMPR)=156.940 E(VDW )=390.605 E(ELEC)=-13783.146 | | E(HARM)=0.000 E(CDIH)=11.836 E(NCS )=0.000 E(NOE )=54.584 | | 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)=29.860 E(kin)=37.922 temperature=3.170 | | Etotal =45.958 grad(E)=0.208 E(BOND)=29.625 E(ANGL)=28.846 | | E(DIHE)=13.560 E(IMPR)=3.844 E(VDW )=52.188 E(ELEC)=50.924 | | E(HARM)=0.000 E(CDIH)=4.209 E(NCS )=0.000 E(NOE )=7.445 | | 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 750 steps ----------------------------- | E(kin)+E(total)=-1789.233 E(kin)=5994.460 temperature=501.130 | | Etotal =-7783.693 grad(E)=35.404 E(BOND)=1883.909 E(ANGL)=1718.003 | | E(DIHE)=1368.491 E(IMPR)=150.841 E(VDW )=437.361 E(ELEC)=-13407.082 | | E(HARM)=0.000 E(CDIH)=11.042 E(NCS )=0.000 E(NOE )=53.742 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 750 steps ----------------------- | E(kin)+E(total)=506.666 E(kin)=45.278 temperature=3.785 | | Etotal =501.839 grad(E)=0.866 E(BOND)=79.642 E(ANGL)=42.878 | | E(DIHE)=90.249 E(IMPR)=15.095 E(VDW )=82.365 E(ELEC)=370.801 | | E(HARM)=0.000 E(CDIH)=3.796 E(NCS )=0.000 E(NOE )=9.422 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 490453 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 491165 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 491586 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 492174 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 800 at 3.20000 ps -------------------------------- | E(kin)+E(total)=-2269.283 E(kin)=5947.950 temperature=497.241 | | Etotal =-8217.232 grad(E)=34.885 E(BOND)=1809.813 E(ANGL)=1676.735 | | E(DIHE)=1318.620 E(IMPR)=147.256 E(VDW )=351.472 E(ELEC)=-13585.295 | | E(HARM)=0.000 E(CDIH)=8.872 E(NCS )=0.000 E(NOE )=55.295 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2298.628 E(kin)=5968.223 temperature=498.936 | | Etotal =-8266.851 grad(E)=34.742 E(BOND)=1813.058 E(ANGL)=1736.732 | | E(DIHE)=1299.115 E(IMPR)=160.531 E(VDW )=315.481 E(ELEC)=-13653.808 | | E(HARM)=0.000 E(CDIH)=13.442 E(NCS )=0.000 E(NOE )=48.598 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=40.687 E(kin)=44.681 temperature=3.735 | | Etotal =54.824 grad(E)=0.322 E(BOND)=44.508 E(ANGL)=50.933 | | E(DIHE)=8.459 E(IMPR)=6.333 E(VDW )=23.763 E(ELEC)=53.046 | | E(HARM)=0.000 E(CDIH)=5.020 E(NCS )=0.000 E(NOE )=4.346 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 800 steps ----------------------------- | E(kin)+E(total)=-1821.070 E(kin)=5992.820 temperature=500.993 | | Etotal =-7813.890 grad(E)=35.363 E(BOND)=1879.481 E(ANGL)=1719.173 | | E(DIHE)=1364.155 E(IMPR)=151.447 E(VDW )=429.743 E(ELEC)=-13422.502 | | E(HARM)=0.000 E(CDIH)=11.192 E(NCS )=0.000 E(NOE )=53.420 | | 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 800 steps ----------------------- | E(kin)+E(total)=505.938 E(kin)=45.685 temperature=3.819 | | Etotal =499.968 grad(E)=0.857 E(BOND)=79.777 E(ANGL)=43.661 | | E(DIHE)=89.008 E(IMPR)=14.887 E(VDW )=85.239 E(ELEC)=364.202 | | E(HARM)=0.000 E(CDIH)=3.927 E(NCS )=0.000 E(NOE )=9.271 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 492689 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 493002 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 493420 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 493948 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 850 at 3.40000 ps -------------------------------- | E(kin)+E(total)=-2315.618 E(kin)=6022.085 temperature=503.439 | | Etotal =-8337.702 grad(E)=34.689 E(BOND)=1732.805 E(ANGL)=1758.897 | | E(DIHE)=1299.204 E(IMPR)=150.335 E(VDW )=291.990 E(ELEC)=-13643.093 | | E(HARM)=0.000 E(CDIH)=18.297 E(NCS )=0.000 E(NOE )=53.863 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2274.649 E(kin)=5988.502 temperature=500.632 | | Etotal =-8263.151 grad(E)=34.890 E(BOND)=1820.153 E(ANGL)=1724.289 | | E(DIHE)=1317.223 E(IMPR)=153.563 E(VDW )=343.173 E(ELEC)=-13680.343 | | E(HARM)=0.000 E(CDIH)=10.659 E(NCS )=0.000 E(NOE )=48.133 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=28.745 E(kin)=26.483 temperature=2.214 | | Etotal =40.765 grad(E)=0.203 E(BOND)=40.230 E(ANGL)=32.640 | | E(DIHE)=9.678 E(IMPR)=4.179 E(VDW )=18.604 E(ELEC)=30.568 | | E(HARM)=0.000 E(CDIH)=3.305 E(NCS )=0.000 E(NOE )=2.779 | | 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 850 steps ----------------------------- | E(kin)+E(total)=-1847.751 E(kin)=5992.566 temperature=500.971 | | Etotal =-7840.317 grad(E)=35.335 E(BOND)=1875.991 E(ANGL)=1719.474 | | E(DIHE)=1361.394 E(IMPR)=151.571 E(VDW )=424.651 E(ELEC)=-13437.669 | | E(HARM)=0.000 E(CDIH)=11.161 E(NCS )=0.000 E(NOE )=53.109 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 850 steps ----------------------- | E(kin)+E(total)=502.349 E(kin)=44.795 temperature=3.745 | | Etotal =496.524 grad(E)=0.840 E(BOND)=79.247 E(ANGL)=43.108 | | E(DIHE)=87.085 E(IMPR)=14.486 E(VDW )=85.285 E(ELEC)=358.575 | | E(HARM)=0.000 E(CDIH)=3.895 E(NCS )=0.000 E(NOE )=9.105 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 493866 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 494015 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 494147 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 494150 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 494106 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 900 at 3.60000 ps -------------------------------- | E(kin)+E(total)=-2214.751 E(kin)=5972.375 temperature=499.283 | | Etotal =-8187.126 grad(E)=35.186 E(BOND)=1765.367 E(ANGL)=1799.610 | | E(DIHE)=1324.848 E(IMPR)=151.129 E(VDW )=343.707 E(ELEC)=-13625.309 | | E(HARM)=0.000 E(CDIH)=4.970 E(NCS )=0.000 E(NOE )=48.551 | | 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)=-2264.490 E(kin)=5968.857 temperature=498.989 | | Etotal =-8233.347 grad(E)=34.866 E(BOND)=1815.950 E(ANGL)=1734.693 | | E(DIHE)=1313.821 E(IMPR)=152.432 E(VDW )=307.883 E(ELEC)=-13619.930 | | E(HARM)=0.000 E(CDIH)=10.701 E(NCS )=0.000 E(NOE )=51.103 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=47.321 E(kin)=41.059 temperature=3.432 | | Etotal =59.793 grad(E)=0.335 E(BOND)=41.210 E(ANGL)=28.925 | | E(DIHE)=10.175 E(IMPR)=3.099 E(VDW )=13.416 E(ELEC)=40.172 | | E(HARM)=0.000 E(CDIH)=2.719 E(NCS )=0.000 E(NOE )=3.898 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 900 steps ----------------------------- | E(kin)+E(total)=-1870.903 E(kin)=5991.249 temperature=500.861 | | Etotal =-7862.152 grad(E)=35.309 E(BOND)=1872.655 E(ANGL)=1720.320 | | E(DIHE)=1358.751 E(IMPR)=151.619 E(VDW )=418.164 E(ELEC)=-13447.795 | | E(HARM)=0.000 E(CDIH)=11.135 E(NCS )=0.000 E(NOE )=52.998 | | 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 900 steps ----------------------- | E(kin)+E(total)=497.566 E(kin)=44.925 temperature=3.756 | | Etotal =491.063 grad(E)=0.828 E(BOND)=78.833 E(ANGL)=42.587 | | E(DIHE)=85.364 E(IMPR)=14.099 E(VDW )=87.149 E(ELEC)=351.092 | | E(HARM)=0.000 E(CDIH)=3.840 E(NCS )=0.000 E(NOE )=8.908 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 494125 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 494054 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 494203 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 494076 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 950 at 3.80000 ps -------------------------------- | E(kin)+E(total)=-2251.609 E(kin)=6072.098 temperature=507.620 | | Etotal =-8323.707 grad(E)=34.733 E(BOND)=1740.793 E(ANGL)=1716.721 | | E(DIHE)=1347.840 E(IMPR)=156.874 E(VDW )=324.679 E(ELEC)=-13675.647 | | E(HARM)=0.000 E(CDIH)=13.420 E(NCS )=0.000 E(NOE )=51.613 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2237.576 E(kin)=5987.212 temperature=500.524 | | Etotal =-8224.788 grad(E)=34.941 E(BOND)=1820.970 E(ANGL)=1723.311 | | E(DIHE)=1331.669 E(IMPR)=151.283 E(VDW )=303.290 E(ELEC)=-13614.043 | | E(HARM)=0.000 E(CDIH)=9.419 E(NCS )=0.000 E(NOE )=49.312 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=11.322 E(kin)=31.818 temperature=2.660 | | Etotal =32.885 grad(E)=0.211 E(BOND)=30.236 E(ANGL)=26.088 | | E(DIHE)=11.615 E(IMPR)=4.401 E(VDW )=36.329 E(ELEC)=59.232 | | E(HARM)=0.000 E(CDIH)=5.116 E(NCS )=0.000 E(NOE )=6.730 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 950 steps ----------------------------- | E(kin)+E(total)=-1890.202 E(kin)=5991.037 temperature=500.843 | | Etotal =-7881.238 grad(E)=35.289 E(BOND)=1869.935 E(ANGL)=1720.477 | | E(DIHE)=1357.326 E(IMPR)=151.601 E(VDW )=412.118 E(ELEC)=-13456.545 | | E(HARM)=0.000 E(CDIH)=11.045 E(NCS )=0.000 E(NOE )=52.804 | | 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 950 steps ----------------------- | E(kin)+E(total)=491.175 E(kin)=44.341 temperature=3.707 | | Etotal =484.835 grad(E)=0.811 E(BOND)=77.903 E(ANGL)=41.887 | | E(DIHE)=83.349 E(IMPR)=13.760 E(VDW )=89.009 E(ELEC)=344.007 | | E(HARM)=0.000 E(CDIH)=3.937 E(NCS )=0.000 E(NOE )=8.845 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 493868 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 493717 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 493596 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 493167 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 493089 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1000 at 4.00000 ps -------------------------------- | E(kin)+E(total)=-2272.878 E(kin)=5953.753 temperature=497.727 | | Etotal =-8226.632 grad(E)=34.668 E(BOND)=1758.532 E(ANGL)=1753.542 | | E(DIHE)=1324.226 E(IMPR)=151.495 E(VDW )=192.390 E(ELEC)=-13471.965 | | E(HARM)=0.000 E(CDIH)=8.108 E(NCS )=0.000 E(NOE )=57.040 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2313.085 E(kin)=5980.576 temperature=499.969 | | Etotal =-8293.661 grad(E)=34.808 E(BOND)=1808.802 E(ANGL)=1705.237 | | E(DIHE)=1326.895 E(IMPR)=150.622 E(VDW )=250.902 E(ELEC)=-13596.421 | | E(HARM)=0.000 E(CDIH)=10.532 E(NCS )=0.000 E(NOE )=49.769 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=33.812 E(kin)=35.824 temperature=2.995 | | Etotal =46.511 grad(E)=0.206 E(BOND)=32.658 E(ANGL)=38.134 | | E(DIHE)=13.840 E(IMPR)=7.231 E(VDW )=41.728 E(ELEC)=63.187 | | E(HARM)=0.000 E(CDIH)=3.149 E(NCS )=0.000 E(NOE )=7.773 | | 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 1000 steps ----------------------------- | E(kin)+E(total)=-1911.346 E(kin)=5990.514 temperature=500.800 | | Etotal =-7901.860 grad(E)=35.265 E(BOND)=1866.878 E(ANGL)=1719.715 | | E(DIHE)=1355.805 E(IMPR)=151.552 E(VDW )=404.057 E(ELEC)=-13463.539 | | E(HARM)=0.000 E(CDIH)=11.019 E(NCS )=0.000 E(NOE )=52.652 | | 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 1000 steps ----------------------- | E(kin)+E(total)=487.587 E(kin)=44.014 temperature=3.679 | | Etotal =481.144 grad(E)=0.799 E(BOND)=77.436 E(ANGL)=41.839 | | E(DIHE)=81.568 E(IMPR)=13.510 E(VDW )=94.064 E(ELEC)=336.976 | | E(HARM)=0.000 E(CDIH)=3.903 E(NCS )=0.000 E(NOE )=8.819 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 492859 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 492557 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 492393 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 492224 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1050 at 4.20000 ps -------------------------------- | E(kin)+E(total)=-2208.213 E(kin)=6002.268 temperature=501.782 | | Etotal =-8210.480 grad(E)=34.930 E(BOND)=1828.597 E(ANGL)=1686.219 | | E(DIHE)=1307.973 E(IMPR)=149.702 E(VDW )=176.880 E(ELEC)=-13422.439 | | E(HARM)=0.000 E(CDIH)=9.224 E(NCS )=0.000 E(NOE )=53.364 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2241.292 E(kin)=5974.347 temperature=499.448 | | Etotal =-8215.639 grad(E)=34.853 E(BOND)=1807.770 E(ANGL)=1709.233 | | E(DIHE)=1313.612 E(IMPR)=158.930 E(VDW )=167.902 E(ELEC)=-13431.238 | | E(HARM)=0.000 E(CDIH)=8.341 E(NCS )=0.000 E(NOE )=49.811 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=16.967 E(kin)=37.458 temperature=3.131 | | Etotal =39.681 grad(E)=0.288 E(BOND)=40.938 E(ANGL)=32.605 | | E(DIHE)=7.377 E(IMPR)=7.593 E(VDW )=29.634 E(ELEC)=49.405 | | E(HARM)=0.000 E(CDIH)=2.754 E(NCS )=0.000 E(NOE )=4.388 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1050 steps ----------------------------- | E(kin)+E(total)=-1927.058 E(kin)=5989.744 temperature=500.735 | | Etotal =-7916.801 grad(E)=35.246 E(BOND)=1864.064 E(ANGL)=1719.216 | | E(DIHE)=1353.795 E(IMPR)=151.904 E(VDW )=392.812 E(ELEC)=-13462.000 | | E(HARM)=0.000 E(CDIH)=10.892 E(NCS )=0.000 E(NOE )=52.517 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1050 steps ----------------------- | E(kin)+E(total)=481.011 E(kin)=43.859 temperature=3.667 | | Etotal =474.359 grad(E)=0.787 E(BOND)=77.130 E(ANGL)=41.506 | | E(DIHE)=80.124 E(IMPR)=13.381 E(VDW )=104.870 E(ELEC)=329.103 | | E(HARM)=0.000 E(CDIH)=3.898 E(NCS )=0.000 E(NOE )=8.681 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 492107 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 491789 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 491589 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 491308 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 491001 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1100 at 4.40000 ps -------------------------------- | E(kin)+E(total)=-2234.779 E(kin)=6034.323 temperature=504.462 | | Etotal =-8269.102 grad(E)=34.732 E(BOND)=1794.614 E(ANGL)=1731.291 | | E(DIHE)=1306.224 E(IMPR)=143.158 E(VDW )=192.633 E(ELEC)=-13491.367 | | E(HARM)=0.000 E(CDIH)=5.183 E(NCS )=0.000 E(NOE )=49.162 | | 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)=-2245.312 E(kin)=5984.405 temperature=500.289 | | Etotal =-8229.717 grad(E)=34.953 E(BOND)=1816.648 E(ANGL)=1701.131 | | E(DIHE)=1317.764 E(IMPR)=153.104 E(VDW )=148.537 E(ELEC)=-13432.360 | | E(HARM)=0.000 E(CDIH)=10.448 E(NCS )=0.000 E(NOE )=55.010 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=23.101 E(kin)=39.350 temperature=3.290 | | Etotal =40.835 grad(E)=0.266 E(BOND)=40.977 E(ANGL)=42.392 | | E(DIHE)=7.542 E(IMPR)=4.806 E(VDW )=20.320 E(ELEC)=27.453 | | E(HARM)=0.000 E(CDIH)=3.480 E(NCS )=0.000 E(NOE )=5.196 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1100 steps ----------------------------- | E(kin)+E(total)=-1941.524 E(kin)=5989.501 temperature=500.715 | | Etotal =-7931.025 grad(E)=35.232 E(BOND)=1861.908 E(ANGL)=1718.394 | | E(DIHE)=1352.158 E(IMPR)=151.958 E(VDW )=381.708 E(ELEC)=-13460.653 | | E(HARM)=0.000 E(CDIH)=10.872 E(NCS )=0.000 E(NOE )=52.630 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1100 steps ----------------------- | E(kin)+E(total)=474.630 E(kin)=43.679 temperature=3.651 | | Etotal =468.094 grad(E)=0.773 E(BOND)=76.502 E(ANGL)=41.717 | | E(DIHE)=78.657 E(IMPR)=13.116 E(VDW )=114.480 E(ELEC)=321.649 | | E(HARM)=0.000 E(CDIH)=3.881 E(NCS )=0.000 E(NOE )=8.569 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 490763 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 490411 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 490218 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 489833 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1150 at 4.60000 ps -------------------------------- | E(kin)+E(total)=-2306.239 E(kin)=5999.111 temperature=501.518 | | Etotal =-8305.350 grad(E)=35.314 E(BOND)=1866.231 E(ANGL)=1702.982 | | E(DIHE)=1297.867 E(IMPR)=150.022 E(VDW )=238.953 E(ELEC)=-13623.016 | | E(HARM)=0.000 E(CDIH)=8.130 E(NCS )=0.000 E(NOE )=53.481 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2285.334 E(kin)=5990.120 temperature=500.767 | | Etotal =-8275.454 grad(E)=35.039 E(BOND)=1833.084 E(ANGL)=1699.801 | | E(DIHE)=1301.267 E(IMPR)=148.726 E(VDW )=245.125 E(ELEC)=-13565.870 | | E(HARM)=0.000 E(CDIH)=10.249 E(NCS )=0.000 E(NOE )=52.162 | | 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)=19.726 E(kin)=27.490 temperature=2.298 | | Etotal =28.985 grad(E)=0.192 E(BOND)=34.465 E(ANGL)=34.871 | | E(DIHE)=5.543 E(IMPR)=3.829 E(VDW )=33.065 E(ELEC)=33.077 | | E(HARM)=0.000 E(CDIH)=3.599 E(NCS )=0.000 E(NOE )=5.762 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1150 steps ----------------------------- | E(kin)+E(total)=-1956.472 E(kin)=5989.528 temperature=500.717 | | Etotal =-7946.000 grad(E)=35.224 E(BOND)=1860.655 E(ANGL)=1717.585 | | E(DIHE)=1349.945 E(IMPR)=151.818 E(VDW )=375.770 E(ELEC)=-13465.228 | | E(HARM)=0.000 E(CDIH)=10.845 E(NCS )=0.000 E(NOE )=52.610 | | 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 1150 steps ----------------------- | E(kin)+E(total)=469.480 E(kin)=43.101 temperature=3.603 | | Etotal =463.202 grad(E)=0.758 E(BOND)=75.394 E(ANGL)=41.616 | | E(DIHE)=77.634 E(IMPR)=12.869 E(VDW )=115.582 E(ELEC)=315.385 | | E(HARM)=0.000 E(CDIH)=3.871 E(NCS )=0.000 E(NOE )=8.467 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 489655 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 489594 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 489415 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 489415 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 489327 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1200 at 4.80000 ps -------------------------------- | E(kin)+E(total)=-2232.334 E(kin)=5966.101 temperature=498.759 | | Etotal =-8198.435 grad(E)=35.464 E(BOND)=1847.499 E(ANGL)=1742.091 | | E(DIHE)=1318.397 E(IMPR)=143.806 E(VDW )=278.328 E(ELEC)=-13592.871 | | E(HARM)=0.000 E(CDIH)=11.783 E(NCS )=0.000 E(NOE )=52.532 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2325.735 E(kin)=5971.093 temperature=499.176 | | Etotal =-8296.828 grad(E)=34.971 E(BOND)=1824.450 E(ANGL)=1691.099 | | E(DIHE)=1309.178 E(IMPR)=152.161 E(VDW )=243.352 E(ELEC)=-13580.657 | | E(HARM)=0.000 E(CDIH)=8.938 E(NCS )=0.000 E(NOE )=54.650 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=39.245 E(kin)=45.348 temperature=3.791 | | Etotal =63.813 grad(E)=0.203 E(BOND)=42.714 E(ANGL)=35.994 | | E(DIHE)=9.636 E(IMPR)=4.948 E(VDW )=28.348 E(ELEC)=45.909 | | E(HARM)=0.000 E(CDIH)=2.189 E(NCS )=0.000 E(NOE )=3.412 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1200 steps ----------------------------- | E(kin)+E(total)=-1971.858 E(kin)=5988.760 temperature=500.653 | | Etotal =-7960.618 grad(E)=35.213 E(BOND)=1859.147 E(ANGL)=1716.482 | | E(DIHE)=1348.246 E(IMPR)=151.832 E(VDW )=370.252 E(ELEC)=-13470.037 | | E(HARM)=0.000 E(CDIH)=10.765 E(NCS )=0.000 E(NOE )=52.695 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1200 steps ----------------------- | E(kin)+E(total)=465.550 E(kin)=43.354 temperature=3.624 | | Etotal =459.021 grad(E)=0.745 E(BOND)=74.671 E(ANGL)=41.734 | | E(DIHE)=76.460 E(IMPR)=12.639 E(VDW )=116.345 E(ELEC)=309.747 | | E(HARM)=0.000 E(CDIH)=3.835 E(NCS )=0.000 E(NOE )=8.328 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 489056 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 488898 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 488350 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 488037 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1250 at 5.00000 ps -------------------------------- | E(kin)+E(total)=-2157.736 E(kin)=6023.844 temperature=503.586 | | Etotal =-8181.580 grad(E)=35.102 E(BOND)=1877.345 E(ANGL)=1697.785 | | E(DIHE)=1306.097 E(IMPR)=154.183 E(VDW )=289.004 E(ELEC)=-13572.294 | | E(HARM)=0.000 E(CDIH)=13.102 E(NCS )=0.000 E(NOE )=53.198 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2189.183 E(kin)=5972.832 temperature=499.322 | | Etotal =-8162.015 grad(E)=35.226 E(BOND)=1840.669 E(ANGL)=1723.304 | | E(DIHE)=1321.262 E(IMPR)=150.184 E(VDW )=289.921 E(ELEC)=-13551.083 | | E(HARM)=0.000 E(CDIH)=9.258 E(NCS )=0.000 E(NOE )=54.469 | | 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 50 steps ----------------------- | E(kin)+E(total)=44.326 E(kin)=35.173 temperature=2.940 | | Etotal =52.463 grad(E)=0.185 E(BOND)=37.415 E(ANGL)=31.586 | | E(DIHE)=7.704 E(IMPR)=4.845 E(VDW )=23.407 E(ELEC)=49.228 | | E(HARM)=0.000 E(CDIH)=3.267 E(NCS )=0.000 E(NOE )=6.083 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1250 steps ----------------------------- | E(kin)+E(total)=-1980.551 E(kin)=5988.123 temperature=500.600 | | Etotal =-7968.674 grad(E)=35.214 E(BOND)=1858.408 E(ANGL)=1716.755 | | E(DIHE)=1347.167 E(IMPR)=151.766 E(VDW )=367.039 E(ELEC)=-13473.279 | | E(HARM)=0.000 E(CDIH)=10.705 E(NCS )=0.000 E(NOE )=52.766 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1250 steps ----------------------- | E(kin)+E(total)=458.213 E(kin)=43.170 temperature=3.609 | | Etotal =451.597 grad(E)=0.731 E(BOND)=73.633 E(ANGL)=41.398 | | E(DIHE)=75.117 E(IMPR)=12.426 E(VDW )=115.171 E(ELEC)=304.064 | | E(HARM)=0.000 E(CDIH)=3.825 E(NCS )=0.000 E(NOE )=8.257 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 487747 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 487369 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 487245 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 487080 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 486570 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1300 at 5.20000 ps -------------------------------- | E(kin)+E(total)=-2228.180 E(kin)=6023.273 temperature=503.538 | | Etotal =-8251.454 grad(E)=35.126 E(BOND)=1877.840 E(ANGL)=1666.774 | | E(DIHE)=1305.194 E(IMPR)=154.457 E(VDW )=227.379 E(ELEC)=-13540.938 | | E(HARM)=0.000 E(CDIH)=11.194 E(NCS )=0.000 E(NOE )=46.646 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2206.874 E(kin)=5989.270 temperature=500.696 | | Etotal =-8196.144 grad(E)=35.226 E(BOND)=1838.941 E(ANGL)=1728.561 | | E(DIHE)=1305.399 E(IMPR)=162.606 E(VDW )=268.397 E(ELEC)=-13559.305 | | E(HARM)=0.000 E(CDIH)=9.980 E(NCS )=0.000 E(NOE )=49.278 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=30.185 E(kin)=33.128 temperature=2.769 | | Etotal =41.629 grad(E)=0.233 E(BOND)=41.580 E(ANGL)=27.300 | | E(DIHE)=6.341 E(IMPR)=3.335 E(VDW )=36.431 E(ELEC)=45.352 | | E(HARM)=0.000 E(CDIH)=3.717 E(NCS )=0.000 E(NOE )=7.502 | | 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 1300 steps ----------------------------- | E(kin)+E(total)=-1989.256 E(kin)=5988.167 temperature=500.603 | | Etotal =-7977.423 grad(E)=35.214 E(BOND)=1857.659 E(ANGL)=1717.209 | | E(DIHE)=1345.560 E(IMPR)=152.183 E(VDW )=363.245 E(ELEC)=-13476.588 | | E(HARM)=0.000 E(CDIH)=10.677 E(NCS )=0.000 E(NOE )=52.632 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1300 steps ----------------------- | E(kin)+E(total)=451.457 E(kin)=42.828 temperature=3.580 | | Etotal =445.058 grad(E)=0.719 E(BOND)=72.759 E(ANGL)=41.008 | | E(DIHE)=74.106 E(IMPR)=12.379 E(VDW )=114.740 E(ELEC)=298.750 | | E(HARM)=0.000 E(CDIH)=3.823 E(NCS )=0.000 E(NOE )=8.257 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 486435 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 486140 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 486004 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 485687 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1350 at 5.40000 ps -------------------------------- | E(kin)+E(total)=-2300.731 E(kin)=6032.214 temperature=504.286 | | Etotal =-8332.945 grad(E)=34.774 E(BOND)=1858.724 E(ANGL)=1670.419 | | E(DIHE)=1310.148 E(IMPR)=147.539 E(VDW )=342.229 E(ELEC)=-13723.170 | | E(HARM)=0.000 E(CDIH)=7.484 E(NCS )=0.000 E(NOE )=53.682 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2253.409 E(kin)=5989.204 temperature=500.690 | | Etotal =-8242.613 grad(E)=35.227 E(BOND)=1836.150 E(ANGL)=1704.411 | | E(DIHE)=1300.735 E(IMPR)=149.795 E(VDW )=284.783 E(ELEC)=-13580.153 | | E(HARM)=0.000 E(CDIH)=12.294 E(NCS )=0.000 E(NOE )=49.373 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=22.558 E(kin)=43.228 temperature=3.614 | | Etotal =48.881 grad(E)=0.341 E(BOND)=49.748 E(ANGL)=31.441 | | E(DIHE)=5.860 E(IMPR)=4.464 E(VDW )=51.662 E(ELEC)=72.467 | | E(HARM)=0.000 E(CDIH)=3.472 E(NCS )=0.000 E(NOE )=5.848 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 1350 steps ----------------------------- | E(kin)+E(total)=-1999.039 E(kin)=5988.205 temperature=500.607 | | Etotal =-7987.244 grad(E)=35.215 E(BOND)=1856.862 E(ANGL)=1716.735 | | E(DIHE)=1343.900 E(IMPR)=152.095 E(VDW )=360.339 E(ELEC)=-13480.424 | | E(HARM)=0.000 E(CDIH)=10.737 E(NCS )=0.000 E(NOE )=52.511 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1350 steps ----------------------- | E(kin)+E(total)=445.839 E(kin)=42.843 temperature=3.582 | | Etotal =439.701 grad(E)=0.708 E(BOND)=72.152 E(ANGL)=40.766 | | E(DIHE)=73.220 E(IMPR)=12.186 E(VDW )=114.000 E(ELEC)=294.148 | | E(HARM)=0.000 E(CDIH)=3.823 E(NCS )=0.000 E(NOE )=8.203 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 485340 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 484759 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 484417 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 483876 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1400 at 5.60000 ps -------------------------------- | E(kin)+E(total)=-2178.322 E(kin)=6006.348 temperature=502.123 | | Etotal =-8184.669 grad(E)=34.930 E(BOND)=1839.619 E(ANGL)=1770.231 | | E(DIHE)=1296.704 E(IMPR)=139.403 E(VDW )=216.858 E(ELEC)=-13498.006 | | E(HARM)=0.000 E(CDIH)=8.240 E(NCS )=0.000 E(NOE )=42.282 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2260.325 E(kin)=5965.816 temperature=498.735 | | Etotal =-8226.141 grad(E)=35.218 E(BOND)=1832.757 E(ANGL)=1724.937 | | E(DIHE)=1306.376 E(IMPR)=141.757 E(VDW )=230.922 E(ELEC)=-13522.567 | | E(HARM)=0.000 E(CDIH)=11.348 E(NCS )=0.000 E(NOE )=48.330 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=57.651 E(kin)=43.064 temperature=3.600 | | Etotal =74.199 grad(E)=0.313 E(BOND)=47.510 E(ANGL)=38.651 | | E(DIHE)=8.743 E(IMPR)=4.716 E(VDW )=75.228 E(ELEC)=115.370 | | E(HARM)=0.000 E(CDIH)=2.057 E(NCS )=0.000 E(NOE )=5.850 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1400 steps ----------------------------- | E(kin)+E(total)=-2008.371 E(kin)=5987.406 temperature=500.540 | | Etotal =-7995.777 grad(E)=35.215 E(BOND)=1856.001 E(ANGL)=1717.028 | | E(DIHE)=1342.560 E(IMPR)=151.726 E(VDW )=355.717 E(ELEC)=-13481.929 | | E(HARM)=0.000 E(CDIH)=10.759 E(NCS )=0.000 E(NOE )=52.362 | | 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 1400 steps ----------------------- | E(kin)+E(total)=440.617 E(kin)=43.052 temperature=3.599 | | Etotal =434.274 grad(E)=0.698 E(BOND)=71.558 E(ANGL)=40.720 | | E(DIHE)=72.256 E(IMPR)=12.152 E(VDW )=115.372 E(ELEC)=289.775 | | E(HARM)=0.000 E(CDIH)=3.776 E(NCS )=0.000 E(NOE )=8.168 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 483616 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 483453 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 483329 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 483038 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 482654 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1450 at 5.80000 ps -------------------------------- | E(kin)+E(total)=-2148.719 E(kin)=5934.396 temperature=496.108 | | Etotal =-8083.116 grad(E)=35.311 E(BOND)=1916.499 E(ANGL)=1760.401 | | E(DIHE)=1293.800 E(IMPR)=155.614 E(VDW )=202.187 E(ELEC)=-13475.198 | | E(HARM)=0.000 E(CDIH)=12.297 E(NCS )=0.000 E(NOE )=51.286 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2207.038 E(kin)=5975.789 temperature=499.569 | | Etotal =-8182.827 grad(E)=35.244 E(BOND)=1843.286 E(ANGL)=1738.700 | | E(DIHE)=1286.234 E(IMPR)=152.737 E(VDW )=219.943 E(ELEC)=-13484.744 | | E(HARM)=0.000 E(CDIH)=11.999 E(NCS )=0.000 E(NOE )=49.018 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=38.759 E(kin)=44.361 temperature=3.709 | | Etotal =60.233 grad(E)=0.266 E(BOND)=44.174 E(ANGL)=33.980 | | E(DIHE)=6.919 E(IMPR)=6.366 E(VDW )=33.073 E(ELEC)=73.901 | | E(HARM)=0.000 E(CDIH)=3.210 E(NCS )=0.000 E(NOE )=7.421 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1450 steps ----------------------------- | E(kin)+E(total)=-2015.221 E(kin)=5987.005 temperature=500.506 | | Etotal =-8002.227 grad(E)=35.216 E(BOND)=1855.563 E(ANGL)=1717.775 | | E(DIHE)=1340.618 E(IMPR)=151.760 E(VDW )=351.035 E(ELEC)=-13482.026 | | E(HARM)=0.000 E(CDIH)=10.801 E(NCS )=0.000 E(NOE )=52.246 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1450 steps ----------------------- | E(kin)+E(total)=434.528 E(kin)=43.150 temperature=3.607 | | Etotal =428.230 grad(E)=0.688 E(BOND)=70.829 E(ANGL)=40.699 | | E(DIHE)=71.751 E(IMPR)=12.000 E(VDW )=116.204 E(ELEC)=285.066 | | E(HARM)=0.000 E(CDIH)=3.765 E(NCS )=0.000 E(NOE )=8.166 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 482461 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 482402 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 482284 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 482111 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1500 at 6.00000 ps -------------------------------- | E(kin)+E(total)=-2221.219 E(kin)=6022.903 temperature=503.507 | | Etotal =-8244.122 grad(E)=34.878 E(BOND)=1893.515 E(ANGL)=1641.565 | | E(DIHE)=1296.107 E(IMPR)=160.349 E(VDW )=253.814 E(ELEC)=-13552.709 | | E(HARM)=0.000 E(CDIH)=4.999 E(NCS )=0.000 E(NOE )=58.238 | | 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)=-2145.535 E(kin)=5992.620 temperature=500.976 | | Etotal =-8138.155 grad(E)=35.307 E(BOND)=1853.446 E(ANGL)=1735.206 | | E(DIHE)=1285.494 E(IMPR)=151.647 E(VDW )=260.806 E(ELEC)=-13488.569 | | E(HARM)=0.000 E(CDIH)=11.075 E(NCS )=0.000 E(NOE )=52.740 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=32.246 E(kin)=33.055 temperature=2.763 | | Etotal =52.671 grad(E)=0.258 E(BOND)=45.748 E(ANGL)=35.717 | | E(DIHE)=12.189 E(IMPR)=3.034 E(VDW )=18.144 E(ELEC)=34.625 | | E(HARM)=0.000 E(CDIH)=3.412 E(NCS )=0.000 E(NOE )=4.069 | | 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 1500 steps ----------------------------- | E(kin)+E(total)=-2019.565 E(kin)=5987.192 temperature=500.522 | | Etotal =-8006.757 grad(E)=35.219 E(BOND)=1855.492 E(ANGL)=1718.356 | | E(DIHE)=1338.780 E(IMPR)=151.757 E(VDW )=348.028 E(ELEC)=-13482.244 | | E(HARM)=0.000 E(CDIH)=10.811 E(NCS )=0.000 E(NOE )=52.263 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1500 steps ----------------------- | E(kin)+E(total)=427.905 E(kin)=42.864 temperature=3.583 | | Etotal =421.848 grad(E)=0.678 E(BOND)=70.138 E(ANGL)=40.664 | | E(DIHE)=71.270 E(IMPR)=11.812 E(VDW )=115.440 E(ELEC)=280.348 | | E(HARM)=0.000 E(CDIH)=3.754 E(NCS )=0.000 E(NOE )=8.064 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 481900 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 481793 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 481682 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 481322 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1550 at 6.20000 ps -------------------------------- | E(kin)+E(total)=-2215.947 E(kin)=6027.236 temperature=503.870 | | Etotal =-8243.182 grad(E)=34.956 E(BOND)=1862.739 E(ANGL)=1715.325 | | E(DIHE)=1299.188 E(IMPR)=137.853 E(VDW )=280.391 E(ELEC)=-13603.433 | | E(HARM)=0.000 E(CDIH)=18.453 E(NCS )=0.000 E(NOE )=46.304 | | 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)=-2206.320 E(kin)=5979.869 temperature=499.910 | | Etotal =-8186.188 grad(E)=35.239 E(BOND)=1845.806 E(ANGL)=1698.610 | | E(DIHE)=1311.142 E(IMPR)=154.822 E(VDW )=267.435 E(ELEC)=-13521.472 | | E(HARM)=0.000 E(CDIH)=12.211 E(NCS )=0.000 E(NOE )=45.257 | | 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)=19.620 E(kin)=43.997 temperature=3.678 | | Etotal =44.135 grad(E)=0.275 E(BOND)=46.226 E(ANGL)=31.113 | | E(DIHE)=13.641 E(IMPR)=8.787 E(VDW )=16.955 E(ELEC)=48.606 | | E(HARM)=0.000 E(CDIH)=4.178 E(NCS )=0.000 E(NOE )=5.619 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1550 steps ----------------------------- | E(kin)+E(total)=-2025.589 E(kin)=5986.956 temperature=500.502 | | Etotal =-8012.546 grad(E)=35.220 E(BOND)=1855.180 E(ANGL)=1717.719 | | E(DIHE)=1337.889 E(IMPR)=151.856 E(VDW )=345.428 E(ELEC)=-13483.509 | | E(HARM)=0.000 E(CDIH)=10.856 E(NCS )=0.000 E(NOE )=52.037 | | 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 1550 steps ----------------------- | E(kin)+E(total)=422.252 E(kin)=42.920 temperature=3.588 | | Etotal =416.273 grad(E)=0.669 E(BOND)=69.517 E(ANGL)=40.541 | | E(DIHE)=70.324 E(IMPR)=11.739 E(VDW )=114.493 E(ELEC)=276.015 | | E(HARM)=0.000 E(CDIH)=3.776 E(NCS )=0.000 E(NOE )=8.092 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 481057 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 481104 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 480730 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 480528 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1600 at 6.40000 ps -------------------------------- | E(kin)+E(total)=-2148.655 E(kin)=5935.961 temperature=496.239 | | Etotal =-8084.616 grad(E)=35.796 E(BOND)=1889.358 E(ANGL)=1776.903 | | E(DIHE)=1278.130 E(IMPR)=153.650 E(VDW )=157.217 E(ELEC)=-13408.348 | | E(HARM)=0.000 E(CDIH)=6.914 E(NCS )=0.000 E(NOE )=61.560 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2199.338 E(kin)=5972.230 temperature=499.271 | | Etotal =-8171.568 grad(E)=35.298 E(BOND)=1847.590 E(ANGL)=1712.875 | | E(DIHE)=1298.213 E(IMPR)=148.554 E(VDW )=234.156 E(ELEC)=-13470.272 | | E(HARM)=0.000 E(CDIH)=10.058 E(NCS )=0.000 E(NOE )=47.258 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=28.203 E(kin)=43.297 temperature=3.620 | | Etotal =49.436 grad(E)=0.201 E(BOND)=43.313 E(ANGL)=42.603 | | E(DIHE)=11.067 E(IMPR)=9.265 E(VDW )=48.777 E(ELEC)=61.225 | | E(HARM)=0.000 E(CDIH)=3.509 E(NCS )=0.000 E(NOE )=8.324 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1600 steps ----------------------------- | E(kin)+E(total)=-2031.019 E(kin)=5986.496 temperature=500.464 | | Etotal =-8017.515 grad(E)=35.222 E(BOND)=1854.943 E(ANGL)=1717.568 | | E(DIHE)=1336.649 E(IMPR)=151.752 E(VDW )=341.951 E(ELEC)=-13483.096 | | E(HARM)=0.000 E(CDIH)=10.831 E(NCS )=0.000 E(NOE )=51.887 | | 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 1600 steps ----------------------- | E(kin)+E(total)=416.730 E(kin)=43.008 temperature=3.595 | | Etotal =410.743 grad(E)=0.659 E(BOND)=68.862 E(ANGL)=40.616 | | E(DIHE)=69.587 E(IMPR)=11.683 E(VDW )=114.665 E(ELEC)=271.893 | | E(HARM)=0.000 E(CDIH)=3.771 E(NCS )=0.000 E(NOE )=8.142 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 480434 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 480298 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 480240 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 480221 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 480183 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1650 at 6.60000 ps -------------------------------- | E(kin)+E(total)=-2014.246 E(kin)=5987.710 temperature=500.565 | | Etotal =-8001.956 grad(E)=35.521 E(BOND)=1852.200 E(ANGL)=1763.912 | | E(DIHE)=1284.241 E(IMPR)=146.900 E(VDW )=255.640 E(ELEC)=-13372.757 | | E(HARM)=0.000 E(CDIH)=4.681 E(NCS )=0.000 E(NOE )=63.227 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2111.061 E(kin)=5964.583 temperature=498.632 | | Etotal =-8075.644 grad(E)=35.458 E(BOND)=1861.368 E(ANGL)=1752.531 | | E(DIHE)=1274.908 E(IMPR)=146.833 E(VDW )=218.047 E(ELEC)=-13387.764 | | E(HARM)=0.000 E(CDIH)=9.383 E(NCS )=0.000 E(NOE )=49.052 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=54.246 E(kin)=33.867 temperature=2.831 | | Etotal =69.395 grad(E)=0.245 E(BOND)=41.660 E(ANGL)=29.246 | | E(DIHE)=6.308 E(IMPR)=4.256 E(VDW )=35.372 E(ELEC)=33.046 | | E(HARM)=0.000 E(CDIH)=3.734 E(NCS )=0.000 E(NOE )=6.438 | | 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 1650 steps ----------------------------- | E(kin)+E(total)=-2033.445 E(kin)=5985.832 temperature=500.408 | | Etotal =-8019.277 grad(E)=35.229 E(BOND)=1855.137 E(ANGL)=1718.627 | | E(DIHE)=1334.778 E(IMPR)=151.603 E(VDW )=338.196 E(ELEC)=-13480.207 | | E(HARM)=0.000 E(CDIH)=10.787 E(NCS )=0.000 E(NOE )=51.802 | | 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 1650 steps ----------------------- | E(kin)+E(total)=410.705 E(kin)=42.925 temperature=3.588 | | Etotal =404.775 grad(E)=0.652 E(BOND)=68.206 E(ANGL)=40.762 | | E(DIHE)=69.346 E(IMPR)=11.560 E(VDW )=115.060 E(ELEC)=268.302 | | E(HARM)=0.000 E(CDIH)=3.778 E(NCS )=0.000 E(NOE )=8.110 | | 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 479910 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 479765 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 479855 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 479681 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1700 at 6.80000 ps -------------------------------- | E(kin)+E(total)=-2281.659 E(kin)=5980.454 temperature=499.959 | | Etotal =-8262.113 grad(E)=35.040 E(BOND)=1826.037 E(ANGL)=1781.194 | | E(DIHE)=1280.942 E(IMPR)=150.447 E(VDW )=292.722 E(ELEC)=-13660.112 | | E(HARM)=0.000 E(CDIH)=12.096 E(NCS )=0.000 E(NOE )=54.561 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2165.833 E(kin)=6013.965 temperature=502.760 | | Etotal =-8179.797 grad(E)=35.326 E(BOND)=1852.939 E(ANGL)=1743.272 | | E(DIHE)=1274.212 E(IMPR)=151.875 E(VDW )=259.675 E(ELEC)=-13531.154 | | E(HARM)=0.000 E(CDIH)=11.119 E(NCS )=0.000 E(NOE )=58.264 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=89.453 E(kin)=40.063 temperature=3.349 | | Etotal =89.649 grad(E)=0.450 E(BOND)=43.470 E(ANGL)=34.316 | | E(DIHE)=8.540 E(IMPR)=6.132 E(VDW )=32.571 E(ELEC)=75.665 | | E(HARM)=0.000 E(CDIH)=3.863 E(NCS )=0.000 E(NOE )=8.179 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1700 steps ----------------------------- | E(kin)+E(total)=-2037.338 E(kin)=5986.659 temperature=500.477 | | Etotal =-8023.998 grad(E)=35.232 E(BOND)=1855.073 E(ANGL)=1719.352 | | E(DIHE)=1332.997 E(IMPR)=151.611 E(VDW )=335.887 E(ELEC)=-13481.705 | | E(HARM)=0.000 E(CDIH)=10.797 E(NCS )=0.000 E(NOE )=51.992 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1700 steps ----------------------- | E(kin)+E(total)=405.529 E(kin)=43.106 temperature=3.604 | | Etotal =399.995 grad(E)=0.647 E(BOND)=67.609 E(ANGL)=40.800 | | E(DIHE)=69.096 E(IMPR)=11.437 E(VDW )=114.265 E(ELEC)=264.785 | | E(HARM)=0.000 E(CDIH)=3.781 E(NCS )=0.000 E(NOE )=8.185 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 479697 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 479746 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 479420 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 479463 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1750 at 7.00000 ps -------------------------------- | E(kin)+E(total)=-2383.955 E(kin)=5921.720 temperature=495.049 | | Etotal =-8305.675 grad(E)=35.340 E(BOND)=1825.679 E(ANGL)=1657.273 | | E(DIHE)=1300.792 E(IMPR)=149.651 E(VDW )=316.530 E(ELEC)=-13628.229 | | E(HARM)=0.000 E(CDIH)=13.783 E(NCS )=0.000 E(NOE )=58.845 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2348.739 E(kin)=5992.660 temperature=500.979 | | Etotal =-8341.399 grad(E)=35.051 E(BOND)=1834.534 E(ANGL)=1702.204 | | E(DIHE)=1284.937 E(IMPR)=153.583 E(VDW )=293.397 E(ELEC)=-13679.160 | | E(HARM)=0.000 E(CDIH)=11.256 E(NCS )=0.000 E(NOE )=57.849 | | 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 50 steps ----------------------- | E(kin)+E(total)=39.364 E(kin)=32.906 temperature=2.751 | | Etotal =44.113 grad(E)=0.230 E(BOND)=42.132 E(ANGL)=31.286 | | E(DIHE)=5.003 E(IMPR)=2.993 E(VDW )=19.515 E(ELEC)=53.656 | | E(HARM)=0.000 E(CDIH)=4.214 E(NCS )=0.000 E(NOE )=9.420 | | 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 1750 steps ----------------------------- | E(kin)+E(total)=-2046.236 E(kin)=5986.831 temperature=500.492 | | Etotal =-8033.066 grad(E)=35.227 E(BOND)=1854.486 E(ANGL)=1718.862 | | E(DIHE)=1331.624 E(IMPR)=151.668 E(VDW )=334.673 E(ELEC)=-13487.347 | | E(HARM)=0.000 E(CDIH)=10.810 E(NCS )=0.000 E(NOE )=52.159 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1750 steps ----------------------- | E(kin)+E(total)=403.101 E(kin)=42.860 temperature=3.583 | | Etotal =397.840 grad(E)=0.640 E(BOND)=67.102 E(ANGL)=40.659 | | E(DIHE)=68.576 E(IMPR)=11.289 E(VDW )=112.892 E(ELEC)=263.196 | | E(HARM)=0.000 E(CDIH)=3.795 E(NCS )=0.000 E(NOE )=8.281 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 479547 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 479689 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 479784 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 480051 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 480282 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1800 at 7.20000 ps -------------------------------- | E(kin)+E(total)=-2204.192 E(kin)=5949.282 temperature=497.353 | | Etotal =-8153.474 grad(E)=35.477 E(BOND)=1807.410 E(ANGL)=1757.347 | | E(DIHE)=1282.412 E(IMPR)=135.507 E(VDW )=248.705 E(ELEC)=-13446.436 | | E(HARM)=0.000 E(CDIH)=11.072 E(NCS )=0.000 E(NOE )=50.509 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2263.240 E(kin)=5959.378 temperature=498.197 | | Etotal =-8222.618 grad(E)=35.187 E(BOND)=1836.118 E(ANGL)=1699.495 | | E(DIHE)=1294.455 E(IMPR)=147.587 E(VDW )=269.443 E(ELEC)=-13534.485 | | E(HARM)=0.000 E(CDIH)=11.340 E(NCS )=0.000 E(NOE )=53.429 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=51.507 E(kin)=38.447 temperature=3.214 | | Etotal =51.988 grad(E)=0.274 E(BOND)=41.884 E(ANGL)=40.780 | | E(DIHE)=9.091 E(IMPR)=7.127 E(VDW )=25.941 E(ELEC)=51.117 | | E(HARM)=0.000 E(CDIH)=3.721 E(NCS )=0.000 E(NOE )=7.554 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1800 steps ----------------------------- | E(kin)+E(total)=-2052.263 E(kin)=5986.068 temperature=500.428 | | Etotal =-8038.332 grad(E)=35.226 E(BOND)=1853.976 E(ANGL)=1718.324 | | E(DIHE)=1330.591 E(IMPR)=151.554 E(VDW )=332.861 E(ELEC)=-13488.656 | | E(HARM)=0.000 E(CDIH)=10.825 E(NCS )=0.000 E(NOE )=52.194 | | 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 1800 steps ----------------------- | E(kin)+E(total)=399.152 E(kin)=42.981 temperature=3.593 | | Etotal =393.605 grad(E)=0.632 E(BOND)=66.600 E(ANGL)=40.787 | | E(DIHE)=67.909 E(IMPR)=11.214 E(VDW )=111.911 E(ELEC)=259.770 | | E(HARM)=0.000 E(CDIH)=3.794 E(NCS )=0.000 E(NOE )=8.264 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 480434 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 480575 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 480899 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 480979 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1850 at 7.40000 ps -------------------------------- | E(kin)+E(total)=-2238.565 E(kin)=5975.593 temperature=499.552 | | Etotal =-8214.158 grad(E)=35.995 E(BOND)=1821.160 E(ANGL)=1777.842 | | E(DIHE)=1280.898 E(IMPR)=146.957 E(VDW )=256.971 E(ELEC)=-13560.437 | | E(HARM)=0.000 E(CDIH)=10.185 E(NCS )=0.000 E(NOE )=52.265 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2184.031 E(kin)=5987.533 temperature=500.550 | | Etotal =-8171.564 grad(E)=35.320 E(BOND)=1844.243 E(ANGL)=1708.342 | | E(DIHE)=1288.451 E(IMPR)=137.803 E(VDW )=254.723 E(ELEC)=-13466.692 | | E(HARM)=0.000 E(CDIH)=10.439 E(NCS )=0.000 E(NOE )=51.128 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=29.780 E(kin)=42.433 temperature=3.547 | | Etotal =54.954 grad(E)=0.374 E(BOND)=43.816 E(ANGL)=42.865 | | E(DIHE)=11.111 E(IMPR)=5.967 E(VDW )=17.145 E(ELEC)=54.815 | | E(HARM)=0.000 E(CDIH)=2.958 E(NCS )=0.000 E(NOE )=6.217 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1850 steps ----------------------------- | E(kin)+E(total)=-2055.825 E(kin)=5986.108 temperature=500.431 | | Etotal =-8041.933 grad(E)=35.228 E(BOND)=1853.713 E(ANGL)=1718.054 | | E(DIHE)=1329.452 E(IMPR)=151.183 E(VDW )=330.749 E(ELEC)=-13488.063 | | E(HARM)=0.000 E(CDIH)=10.814 E(NCS )=0.000 E(NOE )=52.165 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1850 steps ----------------------- | E(kin)+E(total)=394.331 E(kin)=42.967 temperature=3.592 | | Etotal =388.956 grad(E)=0.627 E(BOND)=66.106 E(ANGL)=40.877 | | E(DIHE)=67.358 E(IMPR)=11.326 E(VDW )=111.149 E(ELEC)=256.419 | | E(HARM)=0.000 E(CDIH)=3.774 E(NCS )=0.000 E(NOE )=8.217 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 480880 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 480972 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 481200 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 481188 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1900 at 7.60000 ps -------------------------------- | E(kin)+E(total)=-2238.081 E(kin)=6011.852 temperature=502.583 | | Etotal =-8249.933 grad(E)=35.282 E(BOND)=1757.682 E(ANGL)=1701.540 | | E(DIHE)=1290.432 E(IMPR)=141.332 E(VDW )=273.693 E(ELEC)=-13475.655 | | E(HARM)=0.000 E(CDIH)=17.376 E(NCS )=0.000 E(NOE )=43.667 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2259.800 E(kin)=5980.540 temperature=499.966 | | Etotal =-8240.340 grad(E)=35.209 E(BOND)=1835.705 E(ANGL)=1722.814 | | E(DIHE)=1286.390 E(IMPR)=141.600 E(VDW )=246.513 E(ELEC)=-13538.005 | | E(HARM)=0.000 E(CDIH)=12.421 E(NCS )=0.000 E(NOE )=52.222 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=21.142 E(kin)=32.395 temperature=2.708 | | Etotal =38.237 grad(E)=0.280 E(BOND)=41.427 E(ANGL)=32.946 | | E(DIHE)=4.824 E(IMPR)=2.755 E(VDW )=16.338 E(ELEC)=39.716 | | E(HARM)=0.000 E(CDIH)=4.204 E(NCS )=0.000 E(NOE )=8.242 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 1900 steps ----------------------------- | E(kin)+E(total)=-2061.192 E(kin)=5985.961 temperature=500.419 | | Etotal =-8047.154 grad(E)=35.228 E(BOND)=1853.239 E(ANGL)=1718.180 | | E(DIHE)=1328.319 E(IMPR)=150.930 E(VDW )=328.532 E(ELEC)=-13489.377 | | E(HARM)=0.000 E(CDIH)=10.856 E(NCS )=0.000 E(NOE )=52.167 | | 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 1900 steps ----------------------- | E(kin)+E(total)=390.490 E(kin)=42.732 temperature=3.572 | | Etotal =385.165 grad(E)=0.620 E(BOND)=65.639 E(ANGL)=40.695 | | E(DIHE)=66.827 E(IMPR)=11.290 E(VDW )=110.534 E(ELEC)=253.231 | | E(HARM)=0.000 E(CDIH)=3.795 E(NCS )=0.000 E(NOE )=8.218 | | 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 481407 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 481505 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 481511 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 481768 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1950 at 7.80000 ps -------------------------------- | E(kin)+E(total)=-2190.253 E(kin)=5986.756 temperature=500.486 | | Etotal =-8177.009 grad(E)=35.202 E(BOND)=1798.679 E(ANGL)=1694.568 | | E(DIHE)=1293.571 E(IMPR)=138.787 E(VDW )=165.100 E(ELEC)=-13327.656 | | E(HARM)=0.000 E(CDIH)=9.026 E(NCS )=0.000 E(NOE )=50.916 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2202.639 E(kin)=5974.317 temperature=499.446 | | Etotal =-8176.955 grad(E)=35.271 E(BOND)=1838.144 E(ANGL)=1728.987 | | E(DIHE)=1288.874 E(IMPR)=145.132 E(VDW )=231.361 E(ELEC)=-13468.197 | | E(HARM)=0.000 E(CDIH)=10.259 E(NCS )=0.000 E(NOE )=48.485 | | 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)=19.267 E(kin)=35.102 temperature=2.935 | | Etotal =34.465 grad(E)=0.217 E(BOND)=38.258 E(ANGL)=22.268 | | E(DIHE)=4.073 E(IMPR)=4.121 E(VDW )=25.342 E(ELEC)=49.188 | | E(HARM)=0.000 E(CDIH)=3.585 E(NCS )=0.000 E(NOE )=3.735 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1950 steps ----------------------------- | E(kin)+E(total)=-2064.819 E(kin)=5985.663 temperature=500.394 | | Etotal =-8050.482 grad(E)=35.229 E(BOND)=1852.852 E(ANGL)=1718.457 | | E(DIHE)=1327.308 E(IMPR)=150.782 E(VDW )=326.040 E(ELEC)=-13488.834 | | E(HARM)=0.000 E(CDIH)=10.841 E(NCS )=0.000 E(NOE )=52.072 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1950 steps ----------------------- | E(kin)+E(total)=386.112 E(kin)=42.593 temperature=3.561 | | Etotal =380.789 grad(E)=0.613 E(BOND)=65.125 E(ANGL)=40.364 | | E(DIHE)=66.261 E(IMPR)=11.201 E(VDW )=110.259 E(ELEC)=250.110 | | E(HARM)=0.000 E(CDIH)=3.791 E(NCS )=0.000 E(NOE )=8.155 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 481856 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 481738 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 481924 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 481986 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 482164 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 2000 at 8.00000 ps -------------------------------- | E(kin)+E(total)=-2267.101 E(kin)=5944.046 temperature=496.915 | | Etotal =-8211.147 grad(E)=35.431 E(BOND)=1775.681 E(ANGL)=1758.455 | | E(DIHE)=1274.156 E(IMPR)=147.159 E(VDW )=247.987 E(ELEC)=-13479.020 | | E(HARM)=0.000 E(CDIH)=10.552 E(NCS )=0.000 E(NOE )=53.884 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2200.995 E(kin)=5989.603 temperature=500.724 | | Etotal =-8190.598 grad(E)=35.383 E(BOND)=1846.174 E(ANGL)=1708.416 | | E(DIHE)=1272.535 E(IMPR)=142.556 E(VDW )=196.858 E(ELEC)=-13423.283 | | E(HARM)=0.000 E(CDIH)=11.936 E(NCS )=0.000 E(NOE )=54.209 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=45.864 E(kin)=42.376 temperature=3.543 | | Etotal =63.150 grad(E)=0.286 E(BOND)=41.819 E(ANGL)=32.373 | | E(DIHE)=10.263 E(IMPR)=7.635 E(VDW )=42.422 E(ELEC)=96.508 | | E(HARM)=0.000 E(CDIH)=4.058 E(NCS )=0.000 E(NOE )=6.465 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 2000 steps ----------------------------- | E(kin)+E(total)=-2068.224 E(kin)=5985.761 temperature=500.402 | | Etotal =-8053.985 grad(E)=35.233 E(BOND)=1852.685 E(ANGL)=1718.206 | | E(DIHE)=1325.938 E(IMPR)=150.576 E(VDW )=322.811 E(ELEC)=-13487.195 | | E(HARM)=0.000 E(CDIH)=10.868 E(NCS )=0.000 E(NOE )=52.126 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 2000 steps ----------------------- | E(kin)+E(total)=381.916 E(kin)=42.592 temperature=3.561 | | Etotal =376.767 grad(E)=0.608 E(BOND)=64.653 E(ANGL)=40.214 | | E(DIHE)=66.004 E(IMPR)=11.200 E(VDW )=110.927 E(ELEC)=247.646 | | E(HARM)=0.000 E(CDIH)=3.801 E(NCS )=0.000 E(NOE )=8.123 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 18.22770 -14.26415 -4.20499 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: 4013 atoms have been selected out of 4013 SELRPN: 4013 atoms have been selected out of 4013 CONS> interaction ( resname ANI) ( resname ANI) weights * 1 end SELRPN: 0 atoms have been selected out of 4013 SELRPN: 0 atoms have been selected out of 4013 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 4013 SELRPN: 695 atoms have been selected out of 4013 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 4013 SELRPN: 695 atoms have been selected out of 4013 SELRPN: 695 atoms have been selected out of 4013 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4013 atoms have been selected out of 4013 SELRPN: 4013 atoms have been selected out of 4013 SELRPN: 4013 atoms have been selected out of 4013 SELRPN: 4013 atoms have been selected out of 4013 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 4013 SELRPN: 7 atoms have been selected out of 4013 SELRPN: 7 atoms have been selected out of 4013 SELRPN: 7 atoms have been selected out of 4013 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 4013 SELRPN: 8 atoms have been selected out of 4013 SELRPN: 8 atoms have been selected out of 4013 SELRPN: 8 atoms have been selected out of 4013 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 4013 SELRPN: 10 atoms have been selected out of 4013 SELRPN: 10 atoms have been selected out of 4013 SELRPN: 10 atoms have been selected out of 4013 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 4013 SELRPN: 3 atoms have been selected out of 4013 SELRPN: 3 atoms have been selected out of 4013 SELRPN: 3 atoms have been selected out of 4013 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 81 atoms have been selected out of 4013 SELRPN: 90 atoms have been selected out of 4013 SELRPN: 90 atoms have been selected out of 4013 SELRPN: 81 atoms have been selected out of 4013 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 89 atoms have been selected out of 4013 SELRPN: 90 atoms have been selected out of 4013 SELRPN: 90 atoms have been selected out of 4013 SELRPN: 90 atoms have been selected out of 4013 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 87 atoms have been selected out of 4013 SELRPN: 90 atoms have been selected out of 4013 SELRPN: 90 atoms have been selected out of 4013 SELRPN: 90 atoms have been selected out of 4013 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 90 atoms have been selected out of 4013 SELRPN: 90 atoms have been selected out of 4013 SELRPN: 90 atoms have been selected out of 4013 SELRPN: 90 atoms have been selected out of 4013 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 21 atoms have been selected out of 4013 SELRPN: 90 atoms have been selected out of 4013 SELRPN: 90 atoms have been selected out of 4013 SELRPN: 90 atoms have been selected out of 4013 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4013 atoms have been selected out of 4013 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4013 atoms have been selected out of 4013 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4013 atoms have been selected out of 4013 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= 12039 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 18.22770 -14.26415 -4.20499 velocity [A/ps] : -0.07439 0.00872 -0.04850 ang. mom. [amu A/ps] :-128605.72486 44963.27516 217819.66605 kin. ener. [Kcal/mol] : 1.90919 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 18.22770 -14.26415 -4.20499 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 10380 exclusions, 3543 interactions(1-4) and 6837 GB exclusions NBONDS: found 482117 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)=-1375.425 E(kin)=5912.835 temperature=494.306 | | Etotal =-7288.261 grad(E)=34.964 E(BOND)=1742.002 E(ANGL)=1806.719 | | E(DIHE)=2123.593 E(IMPR)=206.023 E(VDW )=247.987 E(ELEC)=-13479.020 | | E(HARM)=0.000 E(CDIH)=10.552 E(NCS )=0.000 E(NOE )=53.884 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 482354 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 482303 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 482503 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 482823 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-1405.351 E(kin)=6018.694 temperature=503.156 | | Etotal =-7424.045 grad(E)=35.287 E(BOND)=1815.181 E(ANGL)=1695.701 | | E(DIHE)=2044.440 E(IMPR)=191.009 E(VDW )=258.655 E(ELEC)=-13495.357 | | E(HARM)=0.000 E(CDIH)=9.526 E(NCS )=0.000 E(NOE )=56.800 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1332.471 E(kin)=5987.657 temperature=500.561 | | Etotal =-7320.128 grad(E)=35.873 E(BOND)=1885.676 E(ANGL)=1759.790 | | E(DIHE)=2046.866 E(IMPR)=194.624 E(VDW )=256.376 E(ELEC)=-13529.280 | | E(HARM)=0.000 E(CDIH)=11.228 E(NCS )=0.000 E(NOE )=54.590 | | 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)=40.529 E(kin)=63.020 temperature=5.268 | | Etotal =77.900 grad(E)=0.607 E(BOND)=47.224 E(ANGL)=32.655 | | E(DIHE)=22.816 E(IMPR)=4.131 E(VDW )=10.495 E(ELEC)=33.568 | | E(HARM)=0.000 E(CDIH)=3.246 E(NCS )=0.000 E(NOE )=5.411 | | 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 482823 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 482721 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 482923 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 482964 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-1347.962 E(kin)=6011.184 temperature=502.528 | | Etotal =-7359.146 grad(E)=36.000 E(BOND)=1875.565 E(ANGL)=1743.596 | | E(DIHE)=2022.983 E(IMPR)=189.811 E(VDW )=291.207 E(ELEC)=-13544.660 | | E(HARM)=0.000 E(CDIH)=12.095 E(NCS )=0.000 E(NOE )=50.256 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1334.214 E(kin)=5975.201 temperature=499.520 | | Etotal =-7309.415 grad(E)=35.873 E(BOND)=1893.156 E(ANGL)=1758.973 | | E(DIHE)=2028.720 E(IMPR)=185.394 E(VDW )=301.216 E(ELEC)=-13542.073 | | E(HARM)=0.000 E(CDIH)=10.398 E(NCS )=0.000 E(NOE )=54.802 | | 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 50 steps ----------------------- | E(kin)+E(total)=41.545 E(kin)=45.918 temperature=3.839 | | Etotal =54.666 grad(E)=0.313 E(BOND)=35.109 E(ANGL)=39.624 | | E(DIHE)=8.935 E(IMPR)=5.232 E(VDW )=16.933 E(ELEC)=27.077 | | E(HARM)=0.000 E(CDIH)=3.766 E(NCS )=0.000 E(NOE )=6.698 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-1333.343 E(kin)=5981.429 temperature=500.040 | | Etotal =-7314.772 grad(E)=35.873 E(BOND)=1889.416 E(ANGL)=1759.382 | | E(DIHE)=2037.793 E(IMPR)=190.009 E(VDW )=278.796 E(ELEC)=-13535.677 | | E(HARM)=0.000 E(CDIH)=10.813 E(NCS )=0.000 E(NOE )=54.696 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=41.049 E(kin)=55.487 temperature=4.639 | | Etotal =67.506 grad(E)=0.483 E(BOND)=41.778 E(ANGL)=36.310 | | E(DIHE)=19.558 E(IMPR)=6.597 E(VDW )=26.478 E(ELEC)=31.159 | | E(HARM)=0.000 E(CDIH)=3.540 E(NCS )=0.000 E(NOE )=6.090 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 482930 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 482891 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 482889 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 482899 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 482973 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-1374.780 E(kin)=6004.537 temperature=501.972 | | Etotal =-7379.317 grad(E)=35.569 E(BOND)=1883.162 E(ANGL)=1684.498 | | E(DIHE)=2002.841 E(IMPR)=166.000 E(VDW )=263.701 E(ELEC)=-13447.782 | | E(HARM)=0.000 E(CDIH)=8.287 E(NCS )=0.000 E(NOE )=59.976 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1384.779 E(kin)=5983.775 temperature=500.236 | | Etotal =-7368.554 grad(E)=35.750 E(BOND)=1882.557 E(ANGL)=1734.304 | | E(DIHE)=2010.123 E(IMPR)=179.026 E(VDW )=269.146 E(ELEC)=-13509.654 | | E(HARM)=0.000 E(CDIH)=10.152 E(NCS )=0.000 E(NOE )=55.792 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=22.147 E(kin)=43.908 temperature=3.671 | | Etotal =43.183 grad(E)=0.188 E(BOND)=39.709 E(ANGL)=28.651 | | E(DIHE)=5.367 E(IMPR)=9.245 E(VDW )=20.018 E(ELEC)=51.481 | | E(HARM)=0.000 E(CDIH)=3.818 E(NCS )=0.000 E(NOE )=4.201 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-1350.488 E(kin)=5982.211 temperature=500.106 | | Etotal =-7332.699 grad(E)=35.832 E(BOND)=1887.130 E(ANGL)=1751.022 | | E(DIHE)=2028.570 E(IMPR)=186.348 E(VDW )=275.579 E(ELEC)=-13527.002 | | E(HARM)=0.000 E(CDIH)=10.593 E(NCS )=0.000 E(NOE )=55.061 | | 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 150 steps ----------------------- | E(kin)+E(total)=43.299 E(kin)=51.927 temperature=4.341 | | Etotal =65.593 grad(E)=0.413 E(BOND)=41.227 E(ANGL)=35.949 | | E(DIHE)=20.851 E(IMPR)=9.182 E(VDW )=24.933 E(ELEC)=41.002 | | E(HARM)=0.000 E(CDIH)=3.648 E(NCS )=0.000 E(NOE )=5.556 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 482951 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 482892 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 483089 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 483401 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-1353.165 E(kin)=5996.472 temperature=501.298 | | Etotal =-7349.637 grad(E)=35.584 E(BOND)=1928.234 E(ANGL)=1722.939 | | E(DIHE)=2018.539 E(IMPR)=176.626 E(VDW )=242.329 E(ELEC)=-13517.337 | | E(HARM)=0.000 E(CDIH)=17.146 E(NCS )=0.000 E(NOE )=61.887 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1404.599 E(kin)=5977.362 temperature=499.700 | | Etotal =-7381.961 grad(E)=35.673 E(BOND)=1882.953 E(ANGL)=1715.163 | | E(DIHE)=2028.624 E(IMPR)=172.516 E(VDW )=258.100 E(ELEC)=-13509.201 | | E(HARM)=0.000 E(CDIH)=11.418 E(NCS )=0.000 E(NOE )=58.466 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=30.696 E(kin)=38.417 temperature=3.212 | | Etotal =51.470 grad(E)=0.346 E(BOND)=42.015 E(ANGL)=28.919 | | E(DIHE)=11.949 E(IMPR)=3.160 E(VDW )=12.789 E(ELEC)=50.229 | | E(HARM)=0.000 E(CDIH)=2.687 E(NCS )=0.000 E(NOE )=6.943 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-1364.016 E(kin)=5980.999 temperature=500.004 | | Etotal =-7345.015 grad(E)=35.792 E(BOND)=1886.085 E(ANGL)=1742.057 | | E(DIHE)=2028.583 E(IMPR)=182.890 E(VDW )=271.209 E(ELEC)=-13522.552 | | E(HARM)=0.000 E(CDIH)=10.799 E(NCS )=0.000 E(NOE )=55.912 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=46.805 E(kin)=48.946 temperature=4.092 | | Etotal =65.910 grad(E)=0.403 E(BOND)=41.465 E(ANGL)=37.675 | | E(DIHE)=19.020 E(IMPR)=10.080 E(VDW )=23.757 E(ELEC)=44.171 | | E(HARM)=0.000 E(CDIH)=3.452 E(NCS )=0.000 E(NOE )=6.114 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 18.22770 -14.26415 -4.20499 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 4013 SELRPN: 695 atoms have been selected out of 4013 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 4013 SELRPN: 695 atoms have been selected out of 4013 SELRPN: 695 atoms have been selected out of 4013 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4013 atoms have been selected out of 4013 SELRPN: 4013 atoms have been selected out of 4013 SELRPN: 4013 atoms have been selected out of 4013 SELRPN: 4013 atoms have been selected out of 4013 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 4013 SELRPN: 7 atoms have been selected out of 4013 SELRPN: 7 atoms have been selected out of 4013 SELRPN: 7 atoms have been selected out of 4013 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 4013 SELRPN: 8 atoms have been selected out of 4013 SELRPN: 8 atoms have been selected out of 4013 SELRPN: 8 atoms have been selected out of 4013 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 4013 SELRPN: 10 atoms have been selected out of 4013 SELRPN: 10 atoms have been selected out of 4013 SELRPN: 10 atoms have been selected out of 4013 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 4013 SELRPN: 3 atoms have been selected out of 4013 SELRPN: 3 atoms have been selected out of 4013 SELRPN: 3 atoms have been selected out of 4013 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 81 atoms have been selected out of 4013 SELRPN: 90 atoms have been selected out of 4013 SELRPN: 90 atoms have been selected out of 4013 SELRPN: 81 atoms have been selected out of 4013 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 89 atoms have been selected out of 4013 SELRPN: 90 atoms have been selected out of 4013 SELRPN: 90 atoms have been selected out of 4013 SELRPN: 90 atoms have been selected out of 4013 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 87 atoms have been selected out of 4013 SELRPN: 90 atoms have been selected out of 4013 SELRPN: 90 atoms have been selected out of 4013 SELRPN: 90 atoms have been selected out of 4013 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 90 atoms have been selected out of 4013 SELRPN: 90 atoms have been selected out of 4013 SELRPN: 90 atoms have been selected out of 4013 SELRPN: 90 atoms have been selected out of 4013 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 21 atoms have been selected out of 4013 SELRPN: 90 atoms have been selected out of 4013 SELRPN: 90 atoms have been selected out of 4013 SELRPN: 90 atoms have been selected out of 4013 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4013 atoms have been selected out of 4013 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4013 atoms have been selected out of 4013 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4013 atoms have been selected out of 4013 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= 12039 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 18.22770 -14.26415 -4.20499 velocity [A/ps] : 0.01682 -0.01189 -0.01259 ang. mom. [amu A/ps] : 13974.23954 -9204.48097 68566.48714 kin. ener. [Kcal/mol] : 0.13973 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 18.22770 -14.26415 -4.20499 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)=-1559.258 E(kin)=5707.826 temperature=477.167 | | Etotal =-7267.084 grad(E)=35.100 E(BOND)=1893.179 E(ANGL)=1769.898 | | E(DIHE)=2018.539 E(IMPR)=247.276 E(VDW )=242.329 E(ELEC)=-13517.337 | | E(HARM)=0.000 E(CDIH)=17.146 E(NCS )=0.000 E(NOE )=61.887 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 483651 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 483334 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 483259 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 483386 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-1901.037 E(kin)=5678.213 temperature=474.692 | | Etotal =-7579.250 grad(E)=34.421 E(BOND)=1796.955 E(ANGL)=1616.466 | | E(DIHE)=2030.260 E(IMPR)=199.472 E(VDW )=215.901 E(ELEC)=-13492.562 | | E(HARM)=0.000 E(CDIH)=6.246 E(NCS )=0.000 E(NOE )=48.013 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1790.946 E(kin)=5723.110 temperature=478.445 | | Etotal =-7514.056 grad(E)=34.539 E(BOND)=1833.934 E(ANGL)=1661.937 | | E(DIHE)=2026.592 E(IMPR)=215.425 E(VDW )=203.488 E(ELEC)=-13518.000 | | E(HARM)=0.000 E(CDIH)=12.751 E(NCS )=0.000 E(NOE )=49.816 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=104.480 E(kin)=42.338 temperature=3.539 | | Etotal =83.214 grad(E)=0.216 E(BOND)=31.604 E(ANGL)=49.538 | | E(DIHE)=9.204 E(IMPR)=14.611 E(VDW )=17.843 E(ELEC)=29.109 | | E(HARM)=0.000 E(CDIH)=5.908 E(NCS )=0.000 E(NOE )=8.019 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 483552 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 483555 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 483912 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 484198 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-1919.607 E(kin)=5689.990 temperature=475.676 | | Etotal =-7609.597 grad(E)=34.215 E(BOND)=1797.816 E(ANGL)=1615.226 | | E(DIHE)=2014.492 E(IMPR)=211.228 E(VDW )=270.706 E(ELEC)=-13589.295 | | E(HARM)=0.000 E(CDIH)=14.141 E(NCS )=0.000 E(NOE )=56.090 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1902.943 E(kin)=5684.641 temperature=475.229 | | Etotal =-7587.584 grad(E)=34.306 E(BOND)=1810.268 E(ANGL)=1636.429 | | E(DIHE)=2013.577 E(IMPR)=201.551 E(VDW )=187.418 E(ELEC)=-13505.218 | | E(HARM)=0.000 E(CDIH)=10.715 E(NCS )=0.000 E(NOE )=57.677 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=18.924 E(kin)=36.176 temperature=3.024 | | Etotal =38.658 grad(E)=0.224 E(BOND)=29.705 E(ANGL)=32.414 | | E(DIHE)=9.468 E(IMPR)=8.034 E(VDW )=39.915 E(ELEC)=64.544 | | E(HARM)=0.000 E(CDIH)=4.780 E(NCS )=0.000 E(NOE )=4.673 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-1846.945 E(kin)=5703.876 temperature=476.837 | | Etotal =-7550.820 grad(E)=34.422 E(BOND)=1822.101 E(ANGL)=1649.183 | | E(DIHE)=2020.085 E(IMPR)=208.488 E(VDW )=195.453 E(ELEC)=-13511.609 | | E(HARM)=0.000 E(CDIH)=11.733 E(NCS )=0.000 E(NOE )=53.746 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=93.664 E(kin)=43.824 temperature=3.664 | | Etotal =74.573 grad(E)=0.249 E(BOND)=32.873 E(ANGL)=43.761 | | E(DIHE)=11.381 E(IMPR)=13.680 E(VDW )=31.943 E(ELEC)=50.472 | | E(HARM)=0.000 E(CDIH)=5.469 E(NCS )=0.000 E(NOE )=7.650 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 484293 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 484410 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 484481 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 484747 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-2124.157 E(kin)=5644.820 temperature=471.900 | | Etotal =-7768.977 grad(E)=34.361 E(BOND)=1860.538 E(ANGL)=1626.045 | | E(DIHE)=2025.276 E(IMPR)=201.143 E(VDW )=309.036 E(ELEC)=-13842.382 | | E(HARM)=0.000 E(CDIH)=5.330 E(NCS )=0.000 E(NOE )=46.036 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1980.036 E(kin)=5706.891 temperature=477.089 | | Etotal =-7686.927 grad(E)=34.160 E(BOND)=1802.190 E(ANGL)=1641.332 | | E(DIHE)=2013.372 E(IMPR)=211.295 E(VDW )=287.973 E(ELEC)=-13704.031 | | E(HARM)=0.000 E(CDIH)=8.089 E(NCS )=0.000 E(NOE )=52.854 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=68.727 E(kin)=34.151 temperature=2.855 | | Etotal =87.570 grad(E)=0.211 E(BOND)=41.106 E(ANGL)=22.277 | | E(DIHE)=9.375 E(IMPR)=11.225 E(VDW )=16.715 E(ELEC)=79.309 | | E(HARM)=0.000 E(CDIH)=3.071 E(NCS )=0.000 E(NOE )=3.303 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-1891.308 E(kin)=5704.881 temperature=476.921 | | Etotal =-7596.189 grad(E)=34.335 E(BOND)=1815.464 E(ANGL)=1646.566 | | E(DIHE)=2017.847 E(IMPR)=209.424 E(VDW )=226.293 E(ELEC)=-13575.750 | | E(HARM)=0.000 E(CDIH)=10.518 E(NCS )=0.000 E(NOE )=53.449 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=106.580 E(kin)=40.880 temperature=3.417 | | Etotal =101.884 grad(E)=0.268 E(BOND)=37.037 E(ANGL)=38.155 | | E(DIHE)=11.210 E(IMPR)=12.981 E(VDW )=51.726 E(ELEC)=109.649 | | E(HARM)=0.000 E(CDIH)=5.103 E(NCS )=0.000 E(NOE )=6.544 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 485126 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 485062 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 484964 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 485360 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-2054.006 E(kin)=5639.767 temperature=471.478 | | Etotal =-7693.774 grad(E)=33.404 E(BOND)=1771.434 E(ANGL)=1658.766 | | E(DIHE)=2023.890 E(IMPR)=207.616 E(VDW )=344.296 E(ELEC)=-13763.990 | | E(HARM)=0.000 E(CDIH)=8.517 E(NCS )=0.000 E(NOE )=55.698 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2092.310 E(kin)=5670.237 temperature=474.025 | | Etotal =-7762.547 grad(E)=33.973 E(BOND)=1787.964 E(ANGL)=1655.879 | | E(DIHE)=2009.830 E(IMPR)=202.689 E(VDW )=323.943 E(ELEC)=-13803.724 | | E(HARM)=0.000 E(CDIH)=9.141 E(NCS )=0.000 E(NOE )=51.731 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=24.945 E(kin)=51.165 temperature=4.277 | | Etotal =57.570 grad(E)=0.451 E(BOND)=38.366 E(ANGL)=29.830 | | E(DIHE)=7.281 E(IMPR)=9.289 E(VDW )=14.519 E(ELEC)=18.592 | | E(HARM)=0.000 E(CDIH)=2.844 E(NCS )=0.000 E(NOE )=4.621 | | E(COUP)=0.000 E(CARB)=0.000 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)=-1941.559 E(kin)=5696.220 temperature=476.197 | | Etotal =-7637.778 grad(E)=34.244 E(BOND)=1808.589 E(ANGL)=1648.894 | | E(DIHE)=2015.843 E(IMPR)=207.740 E(VDW )=250.705 E(ELEC)=-13632.743 | | E(HARM)=0.000 E(CDIH)=10.174 E(NCS )=0.000 E(NOE )=53.019 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=127.477 E(kin)=46.183 temperature=3.861 | | Etotal =117.486 grad(E)=0.359 E(BOND)=39.225 E(ANGL)=36.477 | | E(DIHE)=10.934 E(IMPR)=12.508 E(VDW )=62.027 E(ELEC)=137.290 | | E(HARM)=0.000 E(CDIH)=4.680 E(NCS )=0.000 E(NOE )=6.165 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 18.22770 -14.26415 -4.20499 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 4013 SELRPN: 695 atoms have been selected out of 4013 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 4013 SELRPN: 695 atoms have been selected out of 4013 SELRPN: 695 atoms have been selected out of 4013 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4013 atoms have been selected out of 4013 SELRPN: 4013 atoms have been selected out of 4013 SELRPN: 4013 atoms have been selected out of 4013 SELRPN: 4013 atoms have been selected out of 4013 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 4013 SELRPN: 7 atoms have been selected out of 4013 SELRPN: 7 atoms have been selected out of 4013 SELRPN: 7 atoms have been selected out of 4013 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 4013 SELRPN: 8 atoms have been selected out of 4013 SELRPN: 8 atoms have been selected out of 4013 SELRPN: 8 atoms have been selected out of 4013 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 4013 SELRPN: 10 atoms have been selected out of 4013 SELRPN: 10 atoms have been selected out of 4013 SELRPN: 10 atoms have been selected out of 4013 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 4013 SELRPN: 3 atoms have been selected out of 4013 SELRPN: 3 atoms have been selected out of 4013 SELRPN: 3 atoms have been selected out of 4013 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 81 atoms have been selected out of 4013 SELRPN: 90 atoms have been selected out of 4013 SELRPN: 90 atoms have been selected out of 4013 SELRPN: 81 atoms have been selected out of 4013 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 89 atoms have been selected out of 4013 SELRPN: 90 atoms have been selected out of 4013 SELRPN: 90 atoms have been selected out of 4013 SELRPN: 90 atoms have been selected out of 4013 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 87 atoms have been selected out of 4013 SELRPN: 90 atoms have been selected out of 4013 SELRPN: 90 atoms have been selected out of 4013 SELRPN: 90 atoms have been selected out of 4013 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 90 atoms have been selected out of 4013 SELRPN: 90 atoms have been selected out of 4013 SELRPN: 90 atoms have been selected out of 4013 SELRPN: 90 atoms have been selected out of 4013 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 21 atoms have been selected out of 4013 SELRPN: 90 atoms have been selected out of 4013 SELRPN: 90 atoms have been selected out of 4013 SELRPN: 90 atoms have been selected out of 4013 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4013 atoms have been selected out of 4013 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4013 atoms have been selected out of 4013 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4013 atoms have been selected out of 4013 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= 12039 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 18.22770 -14.26415 -4.20499 velocity [A/ps] : -0.01049 -0.01792 0.00611 ang. mom. [amu A/ps] : 21441.74543 -26027.95455 -55446.51460 kin. ener. [Kcal/mol] : 0.11230 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 18.22770 -14.26415 -4.20499 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)=-2161.015 E(kin)=5432.540 temperature=454.154 | | Etotal =-7593.555 grad(E)=33.016 E(BOND)=1740.234 E(ANGL)=1707.138 | | E(DIHE)=2023.890 E(IMPR)=290.663 E(VDW )=344.296 E(ELEC)=-13763.990 | | E(HARM)=0.000 E(CDIH)=8.517 E(NCS )=0.000 E(NOE )=55.698 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 485433 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 485215 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 485267 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 485197 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-2602.200 E(kin)=5391.636 temperature=450.734 | | Etotal =-7993.836 grad(E)=32.766 E(BOND)=1723.165 E(ANGL)=1485.072 | | E(DIHE)=2033.914 E(IMPR)=242.813 E(VDW )=271.480 E(ELEC)=-13805.195 | | E(HARM)=0.000 E(CDIH)=10.073 E(NCS )=0.000 E(NOE )=44.843 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2471.102 E(kin)=5437.461 temperature=454.565 | | Etotal =-7908.563 grad(E)=32.779 E(BOND)=1725.491 E(ANGL)=1556.657 | | E(DIHE)=2016.295 E(IMPR)=246.118 E(VDW )=301.169 E(ELEC)=-13817.281 | | E(HARM)=0.000 E(CDIH)=9.455 E(NCS )=0.000 E(NOE )=53.533 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=146.513 E(kin)=56.623 temperature=4.734 | | Etotal =117.729 grad(E)=0.330 E(BOND)=45.616 E(ANGL)=46.750 | | E(DIHE)=9.280 E(IMPR)=14.798 E(VDW )=34.173 E(ELEC)=20.198 | | E(HARM)=0.000 E(CDIH)=4.972 E(NCS )=0.000 E(NOE )=3.912 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 485010 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 485038 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 484926 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 484892 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-2682.425 E(kin)=5390.674 temperature=450.654 | | Etotal =-8073.099 grad(E)=32.500 E(BOND)=1705.686 E(ANGL)=1503.364 | | E(DIHE)=2016.298 E(IMPR)=231.751 E(VDW )=332.188 E(ELEC)=-13926.611 | | E(HARM)=0.000 E(CDIH)=12.283 E(NCS )=0.000 E(NOE )=51.942 | | 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)=-2637.644 E(kin)=5392.021 temperature=450.766 | | Etotal =-8029.665 grad(E)=32.510 E(BOND)=1704.284 E(ANGL)=1524.751 | | E(DIHE)=2010.145 E(IMPR)=236.454 E(VDW )=295.449 E(ELEC)=-13862.348 | | E(HARM)=0.000 E(CDIH)=9.719 E(NCS )=0.000 E(NOE )=51.881 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=39.842 E(kin)=33.147 temperature=2.771 | | Etotal =51.856 grad(E)=0.239 E(BOND)=29.937 E(ANGL)=31.045 | | E(DIHE)=13.598 E(IMPR)=7.277 E(VDW )=25.024 E(ELEC)=65.163 | | E(HARM)=0.000 E(CDIH)=3.227 E(NCS )=0.000 E(NOE )=4.779 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-2554.373 E(kin)=5414.741 temperature=452.666 | | Etotal =-7969.114 grad(E)=32.645 E(BOND)=1714.887 E(ANGL)=1540.704 | | E(DIHE)=2013.220 E(IMPR)=241.286 E(VDW )=298.309 E(ELEC)=-13839.814 | | E(HARM)=0.000 E(CDIH)=9.587 E(NCS )=0.000 E(NOE )=52.707 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=135.870 E(kin)=51.659 temperature=4.319 | | Etotal =109.275 grad(E)=0.318 E(BOND)=40.012 E(ANGL)=42.769 | | E(DIHE)=12.040 E(IMPR)=12.622 E(VDW )=30.086 E(ELEC)=53.243 | | E(HARM)=0.000 E(CDIH)=4.193 E(NCS )=0.000 E(NOE )=4.445 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 485036 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 485080 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 484968 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 485125 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-2783.041 E(kin)=5382.377 temperature=449.960 | | Etotal =-8165.418 grad(E)=31.981 E(BOND)=1675.843 E(ANGL)=1501.453 | | E(DIHE)=2022.151 E(IMPR)=244.741 E(VDW )=248.285 E(ELEC)=-13934.115 | | E(HARM)=0.000 E(CDIH)=9.394 E(NCS )=0.000 E(NOE )=66.832 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2711.725 E(kin)=5394.429 temperature=450.968 | | Etotal =-8106.154 grad(E)=32.446 E(BOND)=1696.643 E(ANGL)=1508.133 | | E(DIHE)=2005.353 E(IMPR)=226.043 E(VDW )=246.514 E(ELEC)=-13855.345 | | E(HARM)=0.000 E(CDIH)=10.812 E(NCS )=0.000 E(NOE )=55.693 | | 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)=40.705 E(kin)=35.594 temperature=2.976 | | Etotal =56.591 grad(E)=0.336 E(BOND)=23.918 E(ANGL)=28.312 | | E(DIHE)=9.523 E(IMPR)=10.642 E(VDW )=53.078 E(ELEC)=50.018 | | E(HARM)=0.000 E(CDIH)=4.184 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 150 steps ----------------------------- | E(kin)+E(total)=-2606.824 E(kin)=5407.970 temperature=452.100 | | Etotal =-8014.794 grad(E)=32.578 E(BOND)=1708.806 E(ANGL)=1529.847 | | E(DIHE)=2010.597 E(IMPR)=236.205 E(VDW )=281.044 E(ELEC)=-13844.991 | | E(HARM)=0.000 E(CDIH)=9.996 E(NCS )=0.000 E(NOE )=53.703 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=135.505 E(kin)=47.886 temperature=4.003 | | Etotal =114.898 grad(E)=0.337 E(BOND)=36.496 E(ANGL)=41.502 | | E(DIHE)=11.859 E(IMPR)=13.986 E(VDW )=46.246 E(ELEC)=52.701 | | E(HARM)=0.000 E(CDIH)=4.230 E(NCS )=0.000 E(NOE )=5.397 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 485151 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 485384 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 485475 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 485758 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 485925 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-2698.372 E(kin)=5367.093 temperature=448.682 | | Etotal =-8065.464 grad(E)=32.193 E(BOND)=1724.876 E(ANGL)=1472.433 | | E(DIHE)=2003.675 E(IMPR)=211.218 E(VDW )=342.402 E(ELEC)=-13894.348 | | E(HARM)=0.000 E(CDIH)=17.159 E(NCS )=0.000 E(NOE )=57.119 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2727.353 E(kin)=5371.816 temperature=449.077 | | Etotal =-8099.168 grad(E)=32.443 E(BOND)=1699.463 E(ANGL)=1505.876 | | E(DIHE)=2008.790 E(IMPR)=227.854 E(VDW )=333.570 E(ELEC)=-13936.134 | | E(HARM)=0.000 E(CDIH)=9.578 E(NCS )=0.000 E(NOE )=51.834 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=22.706 E(kin)=36.878 temperature=3.083 | | Etotal =39.956 grad(E)=0.312 E(BOND)=24.402 E(ANGL)=30.844 | | E(DIHE)=9.632 E(IMPR)=11.781 E(VDW )=51.995 E(ELEC)=30.650 | | E(HARM)=0.000 E(CDIH)=3.763 E(NCS )=0.000 E(NOE )=4.789 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-2636.956 E(kin)=5398.931 temperature=451.344 | | Etotal =-8035.887 grad(E)=32.545 E(BOND)=1706.470 E(ANGL)=1523.854 | | E(DIHE)=2010.146 E(IMPR)=234.117 E(VDW )=294.176 E(ELEC)=-13867.777 | | E(HARM)=0.000 E(CDIH)=9.891 E(NCS )=0.000 E(NOE )=53.235 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=128.934 E(kin)=48.010 temperature=4.014 | | Etotal =107.866 grad(E)=0.336 E(BOND)=34.120 E(ANGL)=40.465 | | E(DIHE)=11.370 E(IMPR)=13.945 E(VDW )=52.888 E(ELEC)=62.253 | | E(HARM)=0.000 E(CDIH)=4.122 E(NCS )=0.000 E(NOE )=5.313 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 18.22770 -14.26415 -4.20499 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 4013 SELRPN: 695 atoms have been selected out of 4013 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 4013 SELRPN: 695 atoms have been selected out of 4013 SELRPN: 695 atoms have been selected out of 4013 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4013 atoms have been selected out of 4013 SELRPN: 4013 atoms have been selected out of 4013 SELRPN: 4013 atoms have been selected out of 4013 SELRPN: 4013 atoms have been selected out of 4013 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 4013 SELRPN: 7 atoms have been selected out of 4013 SELRPN: 7 atoms have been selected out of 4013 SELRPN: 7 atoms have been selected out of 4013 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 4013 SELRPN: 8 atoms have been selected out of 4013 SELRPN: 8 atoms have been selected out of 4013 SELRPN: 8 atoms have been selected out of 4013 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 4013 SELRPN: 10 atoms have been selected out of 4013 SELRPN: 10 atoms have been selected out of 4013 SELRPN: 10 atoms have been selected out of 4013 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 4013 SELRPN: 3 atoms have been selected out of 4013 SELRPN: 3 atoms have been selected out of 4013 SELRPN: 3 atoms have been selected out of 4013 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 81 atoms have been selected out of 4013 SELRPN: 90 atoms have been selected out of 4013 SELRPN: 90 atoms have been selected out of 4013 SELRPN: 81 atoms have been selected out of 4013 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 89 atoms have been selected out of 4013 SELRPN: 90 atoms have been selected out of 4013 SELRPN: 90 atoms have been selected out of 4013 SELRPN: 90 atoms have been selected out of 4013 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 87 atoms have been selected out of 4013 SELRPN: 90 atoms have been selected out of 4013 SELRPN: 90 atoms have been selected out of 4013 SELRPN: 90 atoms have been selected out of 4013 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 90 atoms have been selected out of 4013 SELRPN: 90 atoms have been selected out of 4013 SELRPN: 90 atoms have been selected out of 4013 SELRPN: 90 atoms have been selected out of 4013 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 21 atoms have been selected out of 4013 SELRPN: 90 atoms have been selected out of 4013 SELRPN: 90 atoms have been selected out of 4013 SELRPN: 90 atoms have been selected out of 4013 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4013 atoms have been selected out of 4013 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4013 atoms have been selected out of 4013 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4013 atoms have been selected out of 4013 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= 12039 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 18.22770 -14.26415 -4.20499 velocity [A/ps] : 0.07974 -0.04923 0.00257 ang. mom. [amu A/ps] : 5263.43436 75742.65082 47615.77646 kin. ener. [Kcal/mol] : 2.10727 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 18.22770 -14.26415 -4.20499 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)=-2939.340 E(kin)=5030.051 temperature=420.506 | | Etotal =-7969.390 grad(E)=31.853 E(BOND)=1693.168 E(ANGL)=1515.729 | | E(DIHE)=2003.675 E(IMPR)=295.706 E(VDW )=342.402 E(ELEC)=-13894.348 | | E(HARM)=0.000 E(CDIH)=17.159 E(NCS )=0.000 E(NOE )=57.119 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 485941 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 486329 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 486343 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 486547 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-3234.057 E(kin)=5128.165 temperature=428.708 | | Etotal =-8362.222 grad(E)=31.642 E(BOND)=1663.430 E(ANGL)=1455.075 | | E(DIHE)=2015.418 E(IMPR)=254.091 E(VDW )=315.153 E(ELEC)=-14126.629 | | E(HARM)=0.000 E(CDIH)=1.320 E(NCS )=0.000 E(NOE )=59.920 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3064.582 E(kin)=5122.202 temperature=428.210 | | Etotal =-8186.784 grad(E)=32.053 E(BOND)=1667.558 E(ANGL)=1500.641 | | E(DIHE)=2009.127 E(IMPR)=254.189 E(VDW )=341.316 E(ELEC)=-14018.710 | | E(HARM)=0.000 E(CDIH)=8.291 E(NCS )=0.000 E(NOE )=50.804 | | 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)=102.253 E(kin)=43.289 temperature=3.619 | | Etotal =113.311 grad(E)=0.341 E(BOND)=27.839 E(ANGL)=34.860 | | E(DIHE)=8.114 E(IMPR)=16.398 E(VDW )=23.345 E(ELEC)=85.642 | | E(HARM)=0.000 E(CDIH)=2.814 E(NCS )=0.000 E(NOE )=3.647 | | 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 486773 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 486948 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 487234 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 487699 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-3211.024 E(kin)=5099.839 temperature=426.340 | | Etotal =-8310.864 grad(E)=31.802 E(BOND)=1668.243 E(ANGL)=1510.407 | | E(DIHE)=2002.887 E(IMPR)=238.496 E(VDW )=339.492 E(ELEC)=-14142.957 | | E(HARM)=0.000 E(CDIH)=6.780 E(NCS )=0.000 E(NOE )=65.788 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3269.789 E(kin)=5080.715 temperature=424.742 | | Etotal =-8350.503 grad(E)=31.753 E(BOND)=1639.163 E(ANGL)=1464.636 | | E(DIHE)=2005.783 E(IMPR)=247.949 E(VDW )=277.890 E(ELEC)=-14046.721 | | E(HARM)=0.000 E(CDIH)=7.261 E(NCS )=0.000 E(NOE )=53.535 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=40.379 E(kin)=39.190 temperature=3.276 | | Etotal =55.734 grad(E)=0.239 E(BOND)=23.794 E(ANGL)=29.726 | | E(DIHE)=5.786 E(IMPR)=9.369 E(VDW )=39.642 E(ELEC)=44.691 | | E(HARM)=0.000 E(CDIH)=1.704 E(NCS )=0.000 E(NOE )=7.267 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-3167.185 E(kin)=5101.459 temperature=426.476 | | Etotal =-8268.644 grad(E)=31.903 E(BOND)=1653.360 E(ANGL)=1482.638 | | E(DIHE)=2007.455 E(IMPR)=251.069 E(VDW )=309.603 E(ELEC)=-14032.715 | | E(HARM)=0.000 E(CDIH)=7.776 E(NCS )=0.000 E(NOE )=52.170 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=128.726 E(kin)=46.208 temperature=3.863 | | Etotal =121.135 grad(E)=0.330 E(BOND)=29.532 E(ANGL)=37.061 | | E(DIHE)=7.242 E(IMPR)=13.714 E(VDW )=45.431 E(ELEC)=69.728 | | E(HARM)=0.000 E(CDIH)=2.382 E(NCS )=0.000 E(NOE )=5.909 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 488155 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 488552 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 489083 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-3340.376 E(kin)=5095.869 temperature=426.008 | | Etotal =-8436.245 grad(E)=31.976 E(BOND)=1669.564 E(ANGL)=1422.971 | | E(DIHE)=1996.419 E(IMPR)=245.341 E(VDW )=333.994 E(ELEC)=-14164.582 | | E(HARM)=0.000 E(CDIH)=9.418 E(NCS )=0.000 E(NOE )=50.630 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3292.346 E(kin)=5100.241 temperature=426.374 | | Etotal =-8392.587 grad(E)=31.793 E(BOND)=1646.293 E(ANGL)=1466.184 | | E(DIHE)=1996.314 E(IMPR)=249.171 E(VDW )=313.828 E(ELEC)=-14121.134 | | E(HARM)=0.000 E(CDIH)=7.951 E(NCS )=0.000 E(NOE )=48.806 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=34.958 E(kin)=30.975 temperature=2.589 | | Etotal =40.263 grad(E)=0.327 E(BOND)=29.685 E(ANGL)=36.532 | | E(DIHE)=5.631 E(IMPR)=7.700 E(VDW )=8.757 E(ELEC)=30.751 | | E(HARM)=0.000 E(CDIH)=1.967 E(NCS )=0.000 E(NOE )=6.206 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-3208.905 E(kin)=5101.053 temperature=426.442 | | Etotal =-8309.958 grad(E)=31.866 E(BOND)=1651.005 E(ANGL)=1477.153 | | E(DIHE)=2003.741 E(IMPR)=250.436 E(VDW )=311.011 E(ELEC)=-14062.188 | | E(HARM)=0.000 E(CDIH)=7.834 E(NCS )=0.000 E(NOE )=51.048 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=122.211 E(kin)=41.757 temperature=3.491 | | Etotal =117.203 grad(E)=0.333 E(BOND)=29.770 E(ANGL)=37.692 | | E(DIHE)=8.551 E(IMPR)=12.081 E(VDW )=37.490 E(ELEC)=72.759 | | E(HARM)=0.000 E(CDIH)=2.254 E(NCS )=0.000 E(NOE )=6.215 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 489571 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 490082 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 490678 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 491241 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-3326.963 E(kin)=5076.732 temperature=424.409 | | Etotal =-8403.695 grad(E)=31.907 E(BOND)=1621.597 E(ANGL)=1514.300 | | E(DIHE)=2011.288 E(IMPR)=239.233 E(VDW )=356.226 E(ELEC)=-14208.790 | | E(HARM)=0.000 E(CDIH)=10.705 E(NCS )=0.000 E(NOE )=51.746 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3323.917 E(kin)=5081.991 temperature=424.848 | | Etotal =-8405.908 grad(E)=31.754 E(BOND)=1645.280 E(ANGL)=1469.705 | | E(DIHE)=1995.903 E(IMPR)=238.546 E(VDW )=368.416 E(ELEC)=-14181.619 | | E(HARM)=0.000 E(CDIH)=6.057 E(NCS )=0.000 E(NOE )=51.804 | | 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)=15.097 E(kin)=32.931 temperature=2.753 | | Etotal =33.923 grad(E)=0.257 E(BOND)=23.417 E(ANGL)=28.699 | | E(DIHE)=6.793 E(IMPR)=8.903 E(VDW )=17.246 E(ELEC)=29.058 | | E(HARM)=0.000 E(CDIH)=2.024 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-3237.658 E(kin)=5096.287 temperature=426.043 | | Etotal =-8333.946 grad(E)=31.838 E(BOND)=1649.573 E(ANGL)=1475.291 | | E(DIHE)=2001.782 E(IMPR)=247.464 E(VDW )=325.363 E(ELEC)=-14092.046 | | E(HARM)=0.000 E(CDIH)=7.390 E(NCS )=0.000 E(NOE )=51.237 | | 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 200 steps ----------------------- | E(kin)+E(total)=117.213 E(kin)=40.583 temperature=3.393 | | Etotal =110.979 grad(E)=0.320 E(BOND)=28.424 E(ANGL)=35.803 | | E(DIHE)=8.826 E(IMPR)=12.481 E(VDW )=41.789 E(ELEC)=82.801 | | E(HARM)=0.000 E(CDIH)=2.330 E(NCS )=0.000 E(NOE )=5.826 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 18.22770 -14.26415 -4.20499 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 4013 SELRPN: 695 atoms have been selected out of 4013 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 4013 SELRPN: 695 atoms have been selected out of 4013 SELRPN: 695 atoms have been selected out of 4013 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4013 atoms have been selected out of 4013 SELRPN: 4013 atoms have been selected out of 4013 SELRPN: 4013 atoms have been selected out of 4013 SELRPN: 4013 atoms have been selected out of 4013 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 4013 SELRPN: 7 atoms have been selected out of 4013 SELRPN: 7 atoms have been selected out of 4013 SELRPN: 7 atoms have been selected out of 4013 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 4013 SELRPN: 8 atoms have been selected out of 4013 SELRPN: 8 atoms have been selected out of 4013 SELRPN: 8 atoms have been selected out of 4013 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 4013 SELRPN: 10 atoms have been selected out of 4013 SELRPN: 10 atoms have been selected out of 4013 SELRPN: 10 atoms have been selected out of 4013 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 4013 SELRPN: 3 atoms have been selected out of 4013 SELRPN: 3 atoms have been selected out of 4013 SELRPN: 3 atoms have been selected out of 4013 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 81 atoms have been selected out of 4013 SELRPN: 90 atoms have been selected out of 4013 SELRPN: 90 atoms have been selected out of 4013 SELRPN: 81 atoms have been selected out of 4013 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 89 atoms have been selected out of 4013 SELRPN: 90 atoms have been selected out of 4013 SELRPN: 90 atoms have been selected out of 4013 SELRPN: 90 atoms have been selected out of 4013 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 87 atoms have been selected out of 4013 SELRPN: 90 atoms have been selected out of 4013 SELRPN: 90 atoms have been selected out of 4013 SELRPN: 90 atoms have been selected out of 4013 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 90 atoms have been selected out of 4013 SELRPN: 90 atoms have been selected out of 4013 SELRPN: 90 atoms have been selected out of 4013 SELRPN: 90 atoms have been selected out of 4013 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 21 atoms have been selected out of 4013 SELRPN: 90 atoms have been selected out of 4013 SELRPN: 90 atoms have been selected out of 4013 SELRPN: 90 atoms have been selected out of 4013 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4013 atoms have been selected out of 4013 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4013 atoms have been selected out of 4013 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4013 atoms have been selected out of 4013 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= 12039 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 18.22770 -14.26415 -4.20499 velocity [A/ps] : -0.00212 0.02778 0.03970 ang. mom. [amu A/ps] : -36944.87889 -43012.41182-100902.62686 kin. ener. [Kcal/mol] : 0.56405 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 18.22770 -14.26415 -4.20499 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)=-3427.850 E(kin)=4864.137 temperature=406.636 | | Etotal =-8291.988 grad(E)=31.686 E(BOND)=1594.589 E(ANGL)=1557.321 | | E(DIHE)=2011.288 E(IMPR)=334.926 E(VDW )=356.226 E(ELEC)=-14208.790 | | E(HARM)=0.000 E(CDIH)=10.705 E(NCS )=0.000 E(NOE )=51.746 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 491940 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 491621 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 491683 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 491727 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-3831.817 E(kin)=4823.862 temperature=403.269 | | Etotal =-8655.678 grad(E)=30.612 E(BOND)=1595.868 E(ANGL)=1373.453 | | E(DIHE)=1997.785 E(IMPR)=258.525 E(VDW )=297.537 E(ELEC)=-14228.486 | | E(HARM)=0.000 E(CDIH)=7.027 E(NCS )=0.000 E(NOE )=42.612 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3677.753 E(kin)=4833.693 temperature=404.091 | | Etotal =-8511.446 grad(E)=31.095 E(BOND)=1586.742 E(ANGL)=1417.704 | | E(DIHE)=2018.515 E(IMPR)=282.419 E(VDW )=325.398 E(ELEC)=-14198.129 | | E(HARM)=0.000 E(CDIH)=7.693 E(NCS )=0.000 E(NOE )=48.212 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=108.033 E(kin)=39.302 temperature=3.286 | | Etotal =92.919 grad(E)=0.368 E(BOND)=33.709 E(ANGL)=47.729 | | E(DIHE)=10.641 E(IMPR)=20.583 E(VDW )=12.520 E(ELEC)=32.975 | | E(HARM)=0.000 E(CDIH)=1.932 E(NCS )=0.000 E(NOE )=6.477 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 491830 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 491898 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 492195 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 492248 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-3915.933 E(kin)=4857.146 temperature=406.052 | | Etotal =-8773.079 grad(E)=30.279 E(BOND)=1599.353 E(ANGL)=1358.299 | | E(DIHE)=1997.897 E(IMPR)=268.156 E(VDW )=324.288 E(ELEC)=-14389.766 | | E(HARM)=0.000 E(CDIH)=3.525 E(NCS )=0.000 E(NOE )=65.169 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3886.054 E(kin)=4795.267 temperature=400.878 | | Etotal =-8681.321 grad(E)=30.750 E(BOND)=1566.913 E(ANGL)=1379.987 | | E(DIHE)=2003.625 E(IMPR)=253.791 E(VDW )=283.495 E(ELEC)=-14229.709 | | E(HARM)=0.000 E(CDIH)=8.079 E(NCS )=0.000 E(NOE )=52.499 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=17.578 E(kin)=32.766 temperature=2.739 | | Etotal =36.376 grad(E)=0.385 E(BOND)=39.799 E(ANGL)=31.715 | | E(DIHE)=9.424 E(IMPR)=9.104 E(VDW )=30.562 E(ELEC)=67.058 | | E(HARM)=0.000 E(CDIH)=2.382 E(NCS )=0.000 E(NOE )=5.929 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-3781.904 E(kin)=4814.480 temperature=402.485 | | Etotal =-8596.384 grad(E)=30.922 E(BOND)=1576.827 E(ANGL)=1398.845 | | E(DIHE)=2011.070 E(IMPR)=268.105 E(VDW )=304.446 E(ELEC)=-14213.919 | | E(HARM)=0.000 E(CDIH)=7.886 E(NCS )=0.000 E(NOE )=50.355 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=129.759 E(kin)=40.967 temperature=3.425 | | Etotal =110.422 grad(E)=0.414 E(BOND)=38.189 E(ANGL)=44.694 | | E(DIHE)=12.508 E(IMPR)=21.405 E(VDW )=31.374 E(ELEC)=55.149 | | E(HARM)=0.000 E(CDIH)=2.177 E(NCS )=0.000 E(NOE )=6.569 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 492535 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 492911 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 493505 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 493892 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-3988.115 E(kin)=4820.185 temperature=402.962 | | Etotal =-8808.301 grad(E)=30.358 E(BOND)=1592.161 E(ANGL)=1347.235 | | E(DIHE)=2013.598 E(IMPR)=251.172 E(VDW )=413.965 E(ELEC)=-14476.306 | | E(HARM)=0.000 E(CDIH)=9.901 E(NCS )=0.000 E(NOE )=39.974 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3977.666 E(kin)=4792.806 temperature=400.673 | | Etotal =-8770.472 grad(E)=30.591 E(BOND)=1561.123 E(ANGL)=1395.240 | | E(DIHE)=2007.572 E(IMPR)=258.724 E(VDW )=374.877 E(ELEC)=-14427.139 | | E(HARM)=0.000 E(CDIH)=8.538 E(NCS )=0.000 E(NOE )=50.594 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=31.704 E(kin)=32.658 temperature=2.730 | | Etotal =38.901 grad(E)=0.178 E(BOND)=33.399 E(ANGL)=24.808 | | E(DIHE)=8.257 E(IMPR)=11.369 E(VDW )=45.519 E(ELEC)=62.084 | | E(HARM)=0.000 E(CDIH)=3.077 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 150 steps ----------------------------- | E(kin)+E(total)=-3847.158 E(kin)=4807.255 temperature=401.881 | | Etotal =-8654.413 grad(E)=30.812 E(BOND)=1571.592 E(ANGL)=1397.644 | | E(DIHE)=2009.904 E(IMPR)=264.978 E(VDW )=327.923 E(ELEC)=-14284.992 | | E(HARM)=0.000 E(CDIH)=8.103 E(NCS )=0.000 E(NOE )=50.435 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=141.690 E(kin)=39.734 temperature=3.322 | | Etotal =123.967 grad(E)=0.386 E(BOND)=37.402 E(ANGL)=39.240 | | E(DIHE)=11.391 E(IMPR)=19.186 E(VDW )=49.490 E(ELEC)=115.824 | | E(HARM)=0.000 E(CDIH)=2.532 E(NCS )=0.000 E(NOE )=7.126 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 494110 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 494425 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 494638 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-4094.055 E(kin)=4820.809 temperature=403.014 | | Etotal =-8914.865 grad(E)=30.373 E(BOND)=1587.474 E(ANGL)=1338.427 | | E(DIHE)=1998.177 E(IMPR)=220.268 E(VDW )=390.925 E(ELEC)=-14510.564 | | E(HARM)=0.000 E(CDIH)=9.048 E(NCS )=0.000 E(NOE )=51.380 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4061.266 E(kin)=4798.395 temperature=401.140 | | Etotal =-8859.661 grad(E)=30.450 E(BOND)=1558.724 E(ANGL)=1369.381 | | E(DIHE)=2008.257 E(IMPR)=233.149 E(VDW )=400.162 E(ELEC)=-14485.135 | | E(HARM)=0.000 E(CDIH)=8.666 E(NCS )=0.000 E(NOE )=47.135 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=27.568 E(kin)=27.765 temperature=2.321 | | Etotal =30.005 grad(E)=0.157 E(BOND)=31.322 E(ANGL)=21.665 | | E(DIHE)=8.911 E(IMPR)=10.495 E(VDW )=14.755 E(ELEC)=31.165 | | E(HARM)=0.000 E(CDIH)=2.557 E(NCS )=0.000 E(NOE )=5.111 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-3900.685 E(kin)=4805.040 temperature=401.696 | | Etotal =-8705.725 grad(E)=30.721 E(BOND)=1568.375 E(ANGL)=1390.578 | | E(DIHE)=2009.492 E(IMPR)=257.021 E(VDW )=345.983 E(ELEC)=-14335.028 | | E(HARM)=0.000 E(CDIH)=8.244 E(NCS )=0.000 E(NOE )=49.610 | | 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 200 steps ----------------------- | E(kin)+E(total)=154.410 E(kin)=37.303 temperature=3.118 | | Etotal =140.178 grad(E)=0.378 E(BOND)=36.408 E(ANGL)=37.708 | | E(DIHE)=10.848 E(IMPR)=22.216 E(VDW )=53.571 E(ELEC)=133.473 | | E(HARM)=0.000 E(CDIH)=2.550 E(NCS )=0.000 E(NOE )=6.831 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 18.22770 -14.26415 -4.20499 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 4013 SELRPN: 695 atoms have been selected out of 4013 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 4013 SELRPN: 695 atoms have been selected out of 4013 SELRPN: 695 atoms have been selected out of 4013 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4013 atoms have been selected out of 4013 SELRPN: 4013 atoms have been selected out of 4013 SELRPN: 4013 atoms have been selected out of 4013 SELRPN: 4013 atoms have been selected out of 4013 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 4013 SELRPN: 7 atoms have been selected out of 4013 SELRPN: 7 atoms have been selected out of 4013 SELRPN: 7 atoms have been selected out of 4013 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 4013 SELRPN: 8 atoms have been selected out of 4013 SELRPN: 8 atoms have been selected out of 4013 SELRPN: 8 atoms have been selected out of 4013 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 4013 SELRPN: 10 atoms have been selected out of 4013 SELRPN: 10 atoms have been selected out of 4013 SELRPN: 10 atoms have been selected out of 4013 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 4013 SELRPN: 3 atoms have been selected out of 4013 SELRPN: 3 atoms have been selected out of 4013 SELRPN: 3 atoms have been selected out of 4013 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 81 atoms have been selected out of 4013 SELRPN: 90 atoms have been selected out of 4013 SELRPN: 90 atoms have been selected out of 4013 SELRPN: 81 atoms have been selected out of 4013 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 89 atoms have been selected out of 4013 SELRPN: 90 atoms have been selected out of 4013 SELRPN: 90 atoms have been selected out of 4013 SELRPN: 90 atoms have been selected out of 4013 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 87 atoms have been selected out of 4013 SELRPN: 90 atoms have been selected out of 4013 SELRPN: 90 atoms have been selected out of 4013 SELRPN: 90 atoms have been selected out of 4013 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 90 atoms have been selected out of 4013 SELRPN: 90 atoms have been selected out of 4013 SELRPN: 90 atoms have been selected out of 4013 SELRPN: 90 atoms have been selected out of 4013 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 21 atoms have been selected out of 4013 SELRPN: 90 atoms have been selected out of 4013 SELRPN: 90 atoms have been selected out of 4013 SELRPN: 90 atoms have been selected out of 4013 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4013 atoms have been selected out of 4013 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4013 atoms have been selected out of 4013 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4013 atoms have been selected out of 4013 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= 12039 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 18.22770 -14.26415 -4.20499 velocity [A/ps] : 0.07808 0.02664 -0.04500 ang. mom. [amu A/ps] : -95944.81001-278119.07282-147801.88704 kin. ener. [Kcal/mol] : 2.11773 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 18.22770 -14.26415 -4.20499 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)=-4323.169 E(kin)=4490.533 temperature=375.403 | | Etotal =-8813.702 grad(E)=30.188 E(BOND)=1560.220 E(ANGL)=1378.737 | | E(DIHE)=1998.177 E(IMPR)=308.375 E(VDW )=390.925 E(ELEC)=-14510.564 | | E(HARM)=0.000 E(CDIH)=9.048 E(NCS )=0.000 E(NOE )=51.380 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 494895 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 494653 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 494747 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-4539.407 E(kin)=4497.507 temperature=375.986 | | Etotal =-9036.914 grad(E)=29.876 E(BOND)=1574.815 E(ANGL)=1293.277 | | E(DIHE)=2012.926 E(IMPR)=233.057 E(VDW )=388.099 E(ELEC)=-14593.887 | | E(HARM)=0.000 E(CDIH)=6.478 E(NCS )=0.000 E(NOE )=48.321 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4445.851 E(kin)=4512.497 temperature=377.239 | | Etotal =-8958.348 grad(E)=30.394 E(BOND)=1544.504 E(ANGL)=1339.324 | | E(DIHE)=2008.698 E(IMPR)=264.523 E(VDW )=377.545 E(ELEC)=-14549.413 | | E(HARM)=0.000 E(CDIH)=6.877 E(NCS )=0.000 E(NOE )=49.594 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=68.614 E(kin)=33.558 temperature=2.805 | | Etotal =66.717 grad(E)=0.292 E(BOND)=38.908 E(ANGL)=25.590 | | E(DIHE)=8.747 E(IMPR)=21.121 E(VDW )=22.846 E(ELEC)=48.610 | | E(HARM)=0.000 E(CDIH)=2.345 E(NCS )=0.000 E(NOE )=5.054 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 494694 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 494580 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 494255 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 494390 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-4595.850 E(kin)=4499.644 temperature=376.165 | | Etotal =-9095.494 grad(E)=29.903 E(BOND)=1583.334 E(ANGL)=1274.207 | | E(DIHE)=2007.473 E(IMPR)=246.144 E(VDW )=433.857 E(ELEC)=-14719.803 | | E(HARM)=0.000 E(CDIH)=12.861 E(NCS )=0.000 E(NOE )=66.433 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4544.064 E(kin)=4493.230 temperature=375.629 | | Etotal =-9037.294 grad(E)=30.162 E(BOND)=1528.441 E(ANGL)=1349.732 | | E(DIHE)=2007.043 E(IMPR)=240.510 E(VDW )=407.941 E(ELEC)=-14629.159 | | E(HARM)=0.000 E(CDIH)=7.483 E(NCS )=0.000 E(NOE )=50.715 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=19.300 E(kin)=35.860 temperature=2.998 | | Etotal =42.685 grad(E)=0.269 E(BOND)=41.591 E(ANGL)=23.715 | | E(DIHE)=6.746 E(IMPR)=7.105 E(VDW )=26.320 E(ELEC)=43.275 | | E(HARM)=0.000 E(CDIH)=2.968 E(NCS )=0.000 E(NOE )=6.336 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-4494.958 E(kin)=4502.863 temperature=376.434 | | Etotal =-8997.821 grad(E)=30.278 E(BOND)=1536.473 E(ANGL)=1344.528 | | E(DIHE)=2007.870 E(IMPR)=252.517 E(VDW )=392.743 E(ELEC)=-14589.286 | | E(HARM)=0.000 E(CDIH)=7.180 E(NCS )=0.000 E(NOE )=50.154 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=70.368 E(kin)=36.039 temperature=3.013 | | Etotal =68.518 grad(E)=0.304 E(BOND)=41.064 E(ANGL)=25.213 | | E(DIHE)=7.855 E(IMPR)=19.810 E(VDW )=28.954 E(ELEC)=60.891 | | E(HARM)=0.000 E(CDIH)=2.692 E(NCS )=0.000 E(NOE )=5.759 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 494368 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 494543 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 495123 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 495501 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-4685.016 E(kin)=4480.839 temperature=374.593 | | Etotal =-9165.855 grad(E)=29.765 E(BOND)=1541.005 E(ANGL)=1281.613 | | E(DIHE)=2008.393 E(IMPR)=241.214 E(VDW )=492.616 E(ELEC)=-14804.515 | | E(HARM)=0.000 E(CDIH)=6.744 E(NCS )=0.000 E(NOE )=67.076 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4664.215 E(kin)=4496.354 temperature=375.890 | | Etotal =-9160.570 grad(E)=29.922 E(BOND)=1520.925 E(ANGL)=1312.243 | | E(DIHE)=1997.486 E(IMPR)=242.829 E(VDW )=433.913 E(ELEC)=-14731.829 | | E(HARM)=0.000 E(CDIH)=7.704 E(NCS )=0.000 E(NOE )=56.160 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=31.377 E(kin)=35.572 temperature=2.974 | | Etotal =39.874 grad(E)=0.334 E(BOND)=43.713 E(ANGL)=36.773 | | E(DIHE)=8.041 E(IMPR)=9.687 E(VDW )=35.002 E(ELEC)=33.336 | | E(HARM)=0.000 E(CDIH)=3.228 E(NCS )=0.000 E(NOE )=6.540 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-4551.377 E(kin)=4500.694 temperature=376.253 | | Etotal =-9052.071 grad(E)=30.159 E(BOND)=1531.290 E(ANGL)=1333.766 | | E(DIHE)=2004.409 E(IMPR)=249.288 E(VDW )=406.467 E(ELEC)=-14636.801 | | E(HARM)=0.000 E(CDIH)=7.355 E(NCS )=0.000 E(NOE )=52.156 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=99.978 E(kin)=36.015 temperature=3.011 | | Etotal =97.703 grad(E)=0.356 E(BOND)=42.601 E(ANGL)=33.259 | | E(DIHE)=9.309 E(IMPR)=17.713 E(VDW )=36.660 E(ELEC)=85.775 | | E(HARM)=0.000 E(CDIH)=2.892 E(NCS )=0.000 E(NOE )=6.662 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 495858 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 496161 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 496651 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 497438 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-4709.463 E(kin)=4466.247 temperature=373.373 | | Etotal =-9175.710 grad(E)=30.056 E(BOND)=1503.092 E(ANGL)=1348.428 | | E(DIHE)=2017.842 E(IMPR)=240.660 E(VDW )=433.351 E(ELEC)=-14794.817 | | E(HARM)=0.000 E(CDIH)=12.359 E(NCS )=0.000 E(NOE )=63.375 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4719.667 E(kin)=4488.679 temperature=375.248 | | Etotal =-9208.346 grad(E)=29.866 E(BOND)=1502.555 E(ANGL)=1323.134 | | E(DIHE)=2007.828 E(IMPR)=240.698 E(VDW )=429.717 E(ELEC)=-14776.064 | | E(HARM)=0.000 E(CDIH)=8.000 E(NCS )=0.000 E(NOE )=55.786 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=32.339 E(kin)=36.774 temperature=3.074 | | Etotal =46.003 grad(E)=0.325 E(BOND)=39.467 E(ANGL)=21.326 | | E(DIHE)=8.919 E(IMPR)=8.505 E(VDW )=26.441 E(ELEC)=32.147 | | E(HARM)=0.000 E(CDIH)=2.928 E(NCS )=0.000 E(NOE )=5.752 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-4593.449 E(kin)=4497.690 temperature=376.001 | | Etotal =-9091.140 grad(E)=30.086 E(BOND)=1524.106 E(ANGL)=1331.108 | | E(DIHE)=2005.263 E(IMPR)=247.140 E(VDW )=412.279 E(ELEC)=-14671.616 | | E(HARM)=0.000 E(CDIH)=7.516 E(NCS )=0.000 E(NOE )=53.064 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=114.317 E(kin)=36.578 temperature=3.058 | | Etotal =110.759 grad(E)=0.371 E(BOND)=43.651 E(ANGL)=31.057 | | E(DIHE)=9.331 E(IMPR)=16.347 E(VDW )=35.834 E(ELEC)=97.020 | | E(HARM)=0.000 E(CDIH)=2.915 E(NCS )=0.000 E(NOE )=6.635 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 18.22770 -14.26415 -4.20499 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 4013 SELRPN: 695 atoms have been selected out of 4013 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 4013 SELRPN: 695 atoms have been selected out of 4013 SELRPN: 695 atoms have been selected out of 4013 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4013 atoms have been selected out of 4013 SELRPN: 4013 atoms have been selected out of 4013 SELRPN: 4013 atoms have been selected out of 4013 SELRPN: 4013 atoms have been selected out of 4013 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 4013 SELRPN: 7 atoms have been selected out of 4013 SELRPN: 7 atoms have been selected out of 4013 SELRPN: 7 atoms have been selected out of 4013 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 4013 SELRPN: 8 atoms have been selected out of 4013 SELRPN: 8 atoms have been selected out of 4013 SELRPN: 8 atoms have been selected out of 4013 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 4013 SELRPN: 10 atoms have been selected out of 4013 SELRPN: 10 atoms have been selected out of 4013 SELRPN: 10 atoms have been selected out of 4013 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 4013 SELRPN: 3 atoms have been selected out of 4013 SELRPN: 3 atoms have been selected out of 4013 SELRPN: 3 atoms have been selected out of 4013 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 81 atoms have been selected out of 4013 SELRPN: 90 atoms have been selected out of 4013 SELRPN: 90 atoms have been selected out of 4013 SELRPN: 81 atoms have been selected out of 4013 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 89 atoms have been selected out of 4013 SELRPN: 90 atoms have been selected out of 4013 SELRPN: 90 atoms have been selected out of 4013 SELRPN: 90 atoms have been selected out of 4013 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 87 atoms have been selected out of 4013 SELRPN: 90 atoms have been selected out of 4013 SELRPN: 90 atoms have been selected out of 4013 SELRPN: 90 atoms have been selected out of 4013 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 90 atoms have been selected out of 4013 SELRPN: 90 atoms have been selected out of 4013 SELRPN: 90 atoms have been selected out of 4013 SELRPN: 90 atoms have been selected out of 4013 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 21 atoms have been selected out of 4013 SELRPN: 90 atoms have been selected out of 4013 SELRPN: 90 atoms have been selected out of 4013 SELRPN: 90 atoms have been selected out of 4013 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4013 atoms have been selected out of 4013 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4013 atoms have been selected out of 4013 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4013 atoms have been selected out of 4013 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= 12039 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 18.22770 -14.26415 -4.20499 velocity [A/ps] : -0.02212 -0.04172 0.02282 ang. mom. [amu A/ps] : -24457.83198 -21924.66455 124853.13325 kin. ener. [Kcal/mol] : 0.65941 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 18.22770 -14.26415 -4.20499 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)=-4821.490 E(kin)=4241.317 temperature=354.569 | | Etotal =-9062.807 grad(E)=30.002 E(BOND)=1478.778 E(ANGL)=1389.381 | | E(DIHE)=2017.842 E(IMPR)=336.924 E(VDW )=433.351 E(ELEC)=-14794.817 | | E(HARM)=0.000 E(CDIH)=12.359 E(NCS )=0.000 E(NOE )=63.375 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 497775 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 498056 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 498365 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-5315.795 E(kin)=4192.081 temperature=350.453 | | Etotal =-9507.877 grad(E)=29.014 E(BOND)=1437.528 E(ANGL)=1235.613 | | E(DIHE)=1993.876 E(IMPR)=234.214 E(VDW )=468.674 E(ELEC)=-14948.764 | | E(HARM)=0.000 E(CDIH)=8.351 E(NCS )=0.000 E(NOE )=62.631 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5165.746 E(kin)=4245.972 temperature=354.958 | | Etotal =-9411.718 grad(E)=29.330 E(BOND)=1460.357 E(ANGL)=1278.731 | | E(DIHE)=2011.256 E(IMPR)=264.117 E(VDW )=440.105 E(ELEC)=-14931.469 | | E(HARM)=0.000 E(CDIH)=7.678 E(NCS )=0.000 E(NOE )=57.505 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=161.864 E(kin)=52.346 temperature=4.376 | | Etotal =126.722 grad(E)=0.329 E(BOND)=33.306 E(ANGL)=36.621 | | E(DIHE)=10.370 E(IMPR)=24.586 E(VDW )=10.102 E(ELEC)=57.816 | | E(HARM)=0.000 E(CDIH)=2.356 E(NCS )=0.000 E(NOE )=5.205 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 498742 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 499096 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 499620 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-5433.138 E(kin)=4184.667 temperature=349.833 | | Etotal =-9617.805 grad(E)=28.783 E(BOND)=1486.727 E(ANGL)=1217.317 | | E(DIHE)=2020.829 E(IMPR)=260.602 E(VDW )=515.214 E(ELEC)=-15178.245 | | E(HARM)=0.000 E(CDIH)=4.517 E(NCS )=0.000 E(NOE )=55.233 | | 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)=-5349.468 E(kin)=4201.077 temperature=351.205 | | Etotal =-9550.545 grad(E)=28.993 E(BOND)=1446.670 E(ANGL)=1248.674 | | E(DIHE)=2000.883 E(IMPR)=236.659 E(VDW )=499.553 E(ELEC)=-15043.219 | | E(HARM)=0.000 E(CDIH)=5.577 E(NCS )=0.000 E(NOE )=54.658 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=34.492 E(kin)=36.055 temperature=3.014 | | Etotal =53.654 grad(E)=0.242 E(BOND)=34.177 E(ANGL)=22.212 | | E(DIHE)=11.622 E(IMPR)=10.053 E(VDW )=22.482 E(ELEC)=62.946 | | E(HARM)=0.000 E(CDIH)=1.970 E(NCS )=0.000 E(NOE )=6.075 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-5257.607 E(kin)=4223.525 temperature=353.082 | | Etotal =-9481.132 grad(E)=29.161 E(BOND)=1453.514 E(ANGL)=1263.702 | | E(DIHE)=2006.069 E(IMPR)=250.388 E(VDW )=469.829 E(ELEC)=-14987.344 | | E(HARM)=0.000 E(CDIH)=6.628 E(NCS )=0.000 E(NOE )=56.081 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=148.772 E(kin)=50.239 temperature=4.200 | | Etotal =119.527 grad(E)=0.334 E(BOND)=34.431 E(ANGL)=33.810 | | E(DIHE)=12.174 E(IMPR)=23.265 E(VDW )=34.456 E(ELEC)=82.307 | | E(HARM)=0.000 E(CDIH)=2.412 E(NCS )=0.000 E(NOE )=5.833 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 499665 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 500489 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 501056 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 501677 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-5426.650 E(kin)=4191.446 temperature=350.400 | | Etotal =-9618.097 grad(E)=28.725 E(BOND)=1441.805 E(ANGL)=1215.856 | | E(DIHE)=2021.953 E(IMPR)=218.632 E(VDW )=454.517 E(ELEC)=-15028.673 | | E(HARM)=0.000 E(CDIH)=8.657 E(NCS )=0.000 E(NOE )=49.157 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5410.197 E(kin)=4185.983 temperature=349.943 | | Etotal =-9596.180 grad(E)=28.889 E(BOND)=1444.992 E(ANGL)=1247.458 | | E(DIHE)=2011.478 E(IMPR)=233.190 E(VDW )=464.619 E(ELEC)=-15050.963 | | E(HARM)=0.000 E(CDIH)=6.337 E(NCS )=0.000 E(NOE )=46.709 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=23.874 E(kin)=29.907 temperature=2.500 | | Etotal =35.723 grad(E)=0.214 E(BOND)=32.843 E(ANGL)=29.477 | | E(DIHE)=8.028 E(IMPR)=12.716 E(VDW )=54.086 E(ELEC)=70.084 | | E(HARM)=0.000 E(CDIH)=1.313 E(NCS )=0.000 E(NOE )=3.573 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-5308.470 E(kin)=4211.011 temperature=352.035 | | Etotal =-9519.481 grad(E)=29.070 E(BOND)=1450.673 E(ANGL)=1258.288 | | E(DIHE)=2007.872 E(IMPR)=244.656 E(VDW )=468.093 E(ELEC)=-15008.550 | | E(HARM)=0.000 E(CDIH)=6.531 E(NCS )=0.000 E(NOE )=52.957 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=141.843 E(kin)=47.895 temperature=4.004 | | Etotal =113.540 grad(E)=0.326 E(BOND)=34.147 E(ANGL)=33.322 | | E(DIHE)=11.260 E(IMPR)=21.920 E(VDW )=42.103 E(ELEC)=83.982 | | E(HARM)=0.000 E(CDIH)=2.115 E(NCS )=0.000 E(NOE )=6.816 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 502267 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 503150 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 503685 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-5502.631 E(kin)=4201.403 temperature=351.232 | | Etotal =-9704.034 grad(E)=28.972 E(BOND)=1441.268 E(ANGL)=1238.937 | | E(DIHE)=2024.000 E(IMPR)=230.244 E(VDW )=490.273 E(ELEC)=-15184.265 | | E(HARM)=0.000 E(CDIH)=8.827 E(NCS )=0.000 E(NOE )=46.683 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5447.892 E(kin)=4197.491 temperature=350.905 | | Etotal =-9645.383 grad(E)=28.849 E(BOND)=1435.197 E(ANGL)=1254.316 | | E(DIHE)=2022.736 E(IMPR)=240.017 E(VDW )=487.188 E(ELEC)=-15139.207 | | E(HARM)=0.000 E(CDIH)=6.462 E(NCS )=0.000 E(NOE )=47.908 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=30.621 E(kin)=34.278 temperature=2.866 | | Etotal =48.420 grad(E)=0.275 E(BOND)=24.520 E(ANGL)=19.876 | | E(DIHE)=7.076 E(IMPR)=9.445 E(VDW )=23.352 E(ELEC)=57.080 | | E(HARM)=0.000 E(CDIH)=1.888 E(NCS )=0.000 E(NOE )=5.814 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-5343.326 E(kin)=4207.631 temperature=351.753 | | Etotal =-9550.957 grad(E)=29.015 E(BOND)=1446.804 E(ANGL)=1257.295 | | E(DIHE)=2011.588 E(IMPR)=243.496 E(VDW )=472.866 E(ELEC)=-15041.215 | | E(HARM)=0.000 E(CDIH)=6.514 E(NCS )=0.000 E(NOE )=51.695 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=137.727 E(kin)=45.260 temperature=3.784 | | Etotal =115.007 grad(E)=0.328 E(BOND)=32.707 E(ANGL)=30.569 | | E(DIHE)=12.208 E(IMPR)=19.664 E(VDW )=39.169 E(ELEC)=96.463 | | E(HARM)=0.000 E(CDIH)=2.061 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] : 18.22770 -14.26415 -4.20499 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 4013 SELRPN: 695 atoms have been selected out of 4013 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 4013 SELRPN: 695 atoms have been selected out of 4013 SELRPN: 695 atoms have been selected out of 4013 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4013 atoms have been selected out of 4013 SELRPN: 4013 atoms have been selected out of 4013 SELRPN: 4013 atoms have been selected out of 4013 SELRPN: 4013 atoms have been selected out of 4013 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 4013 SELRPN: 7 atoms have been selected out of 4013 SELRPN: 7 atoms have been selected out of 4013 SELRPN: 7 atoms have been selected out of 4013 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 4013 SELRPN: 8 atoms have been selected out of 4013 SELRPN: 8 atoms have been selected out of 4013 SELRPN: 8 atoms have been selected out of 4013 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 4013 SELRPN: 10 atoms have been selected out of 4013 SELRPN: 10 atoms have been selected out of 4013 SELRPN: 10 atoms have been selected out of 4013 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 4013 SELRPN: 3 atoms have been selected out of 4013 SELRPN: 3 atoms have been selected out of 4013 SELRPN: 3 atoms have been selected out of 4013 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 81 atoms have been selected out of 4013 SELRPN: 90 atoms have been selected out of 4013 SELRPN: 90 atoms have been selected out of 4013 SELRPN: 81 atoms have been selected out of 4013 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 89 atoms have been selected out of 4013 SELRPN: 90 atoms have been selected out of 4013 SELRPN: 90 atoms have been selected out of 4013 SELRPN: 90 atoms have been selected out of 4013 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 87 atoms have been selected out of 4013 SELRPN: 90 atoms have been selected out of 4013 SELRPN: 90 atoms have been selected out of 4013 SELRPN: 90 atoms have been selected out of 4013 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 90 atoms have been selected out of 4013 SELRPN: 90 atoms have been selected out of 4013 SELRPN: 90 atoms have been selected out of 4013 SELRPN: 90 atoms have been selected out of 4013 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 21 atoms have been selected out of 4013 SELRPN: 90 atoms have been selected out of 4013 SELRPN: 90 atoms have been selected out of 4013 SELRPN: 90 atoms have been selected out of 4013 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4013 atoms have been selected out of 4013 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4013 atoms have been selected out of 4013 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4013 atoms have been selected out of 4013 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= 12039 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 18.22770 -14.26415 -4.20499 velocity [A/ps] : 0.01245 -0.02471 0.00348 ang. mom. [amu A/ps] : 67450.50775 -90.55866 112422.33156 kin. ener. [Kcal/mol] : 0.18650 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 18.22770 -14.26415 -4.20499 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)=-5712.711 E(kin)=3885.247 temperature=324.802 | | Etotal =-9597.958 grad(E)=28.982 E(BOND)=1417.517 E(ANGL)=1276.667 | | E(DIHE)=2024.000 E(IMPR)=322.342 E(VDW )=490.273 E(ELEC)=-15184.265 | | E(HARM)=0.000 E(CDIH)=8.827 E(NCS )=0.000 E(NOE )=46.683 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 504171 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 504612 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 504910 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 505165 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-6010.349 E(kin)=3917.207 temperature=327.474 | | Etotal =-9927.557 grad(E)=27.955 E(BOND)=1371.040 E(ANGL)=1239.157 | | E(DIHE)=2025.044 E(IMPR)=228.255 E(VDW )=517.091 E(ELEC)=-15355.873 | | E(HARM)=0.000 E(CDIH)=6.639 E(NCS )=0.000 E(NOE )=41.090 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5892.054 E(kin)=3924.181 temperature=328.057 | | Etotal =-9816.234 grad(E)=28.335 E(BOND)=1385.388 E(ANGL)=1230.337 | | E(DIHE)=2032.701 E(IMPR)=244.398 E(VDW )=501.298 E(ELEC)=-15266.776 | | E(HARM)=0.000 E(CDIH)=6.415 E(NCS )=0.000 E(NOE )=50.005 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=91.100 E(kin)=33.854 temperature=2.830 | | Etotal =82.480 grad(E)=0.233 E(BOND)=34.165 E(ANGL)=22.537 | | E(DIHE)=5.318 E(IMPR)=18.719 E(VDW )=11.060 E(ELEC)=49.100 | | E(HARM)=0.000 E(CDIH)=1.632 E(NCS )=0.000 E(NOE )=5.758 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 505827 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 506337 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 506940 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-6096.154 E(kin)=3853.467 temperature=322.145 | | Etotal =-9949.622 grad(E)=28.174 E(BOND)=1396.139 E(ANGL)=1193.835 | | E(DIHE)=2025.902 E(IMPR)=241.489 E(VDW )=583.703 E(ELEC)=-15438.352 | | E(HARM)=0.000 E(CDIH)=4.882 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6076.756 E(kin)=3897.192 temperature=325.801 | | Etotal =-9973.948 grad(E)=28.014 E(BOND)=1362.922 E(ANGL)=1187.449 | | E(DIHE)=2026.084 E(IMPR)=233.293 E(VDW )=534.190 E(ELEC)=-15370.860 | | E(HARM)=0.000 E(CDIH)=6.250 E(NCS )=0.000 E(NOE )=46.723 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=46.239 E(kin)=35.600 temperature=2.976 | | Etotal =51.370 grad(E)=0.203 E(BOND)=38.139 E(ANGL)=24.741 | | E(DIHE)=5.233 E(IMPR)=11.675 E(VDW )=20.112 E(ELEC)=39.233 | | E(HARM)=0.000 E(CDIH)=1.536 E(NCS )=0.000 E(NOE )=5.314 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-5984.405 E(kin)=3910.687 temperature=326.929 | | Etotal =-9895.091 grad(E)=28.174 E(BOND)=1374.155 E(ANGL)=1208.893 | | E(DIHE)=2029.393 E(IMPR)=238.846 E(VDW )=517.744 E(ELEC)=-15318.818 | | E(HARM)=0.000 E(CDIH)=6.332 E(NCS )=0.000 E(NOE )=48.364 | | 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 100 steps ----------------------- | E(kin)+E(total)=117.249 E(kin)=37.267 temperature=3.115 | | Etotal =104.591 grad(E)=0.271 E(BOND)=37.909 E(ANGL)=31.935 | | E(DIHE)=6.228 E(IMPR)=16.558 E(VDW )=23.106 E(ELEC)=68.435 | | E(HARM)=0.000 E(CDIH)=1.587 E(NCS )=0.000 E(NOE )=5.778 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 507650 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 508159 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 508625 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-6217.975 E(kin)=3890.105 temperature=325.208 | | Etotal =-10108.080 grad(E)=27.750 E(BOND)=1357.110 E(ANGL)=1173.676 | | E(DIHE)=2022.506 E(IMPR)=233.810 E(VDW )=605.279 E(ELEC)=-15576.581 | | E(HARM)=0.000 E(CDIH)=7.767 E(NCS )=0.000 E(NOE )=68.353 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6116.532 E(kin)=3903.490 temperature=326.327 | | Etotal =-10020.022 grad(E)=27.914 E(BOND)=1357.535 E(ANGL)=1182.495 | | E(DIHE)=2023.344 E(IMPR)=228.506 E(VDW )=588.871 E(ELEC)=-15459.408 | | E(HARM)=0.000 E(CDIH)=6.456 E(NCS )=0.000 E(NOE )=52.179 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=43.961 E(kin)=29.948 temperature=2.504 | | Etotal =61.656 grad(E)=0.205 E(BOND)=35.875 E(ANGL)=20.881 | | E(DIHE)=6.370 E(IMPR)=7.028 E(VDW )=19.057 E(ELEC)=51.603 | | E(HARM)=0.000 E(CDIH)=1.414 E(NCS )=0.000 E(NOE )=8.124 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-6028.447 E(kin)=3908.288 temperature=326.728 | | Etotal =-9936.735 grad(E)=28.087 E(BOND)=1368.615 E(ANGL)=1200.093 | | E(DIHE)=2027.376 E(IMPR)=235.399 E(VDW )=541.453 E(ELEC)=-15365.681 | | E(HARM)=0.000 E(CDIH)=6.374 E(NCS )=0.000 E(NOE )=49.636 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=116.998 E(kin)=35.162 temperature=2.939 | | Etotal =109.674 grad(E)=0.279 E(BOND)=38.059 E(ANGL)=31.307 | | E(DIHE)=6.893 E(IMPR)=14.934 E(VDW )=40.015 E(ELEC)=91.664 | | E(HARM)=0.000 E(CDIH)=1.533 E(NCS )=0.000 E(NOE )=6.891 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 509368 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 510120 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 510873 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-6166.050 E(kin)=3937.121 temperature=329.139 | | Etotal =-10103.171 grad(E)=27.392 E(BOND)=1363.438 E(ANGL)=1156.274 | | E(DIHE)=2018.304 E(IMPR)=244.537 E(VDW )=593.016 E(ELEC)=-15523.770 | | E(HARM)=0.000 E(CDIH)=8.339 E(NCS )=0.000 E(NOE )=36.691 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6195.570 E(kin)=3881.511 temperature=324.490 | | Etotal =-10077.080 grad(E)=27.806 E(BOND)=1352.120 E(ANGL)=1181.434 | | E(DIHE)=2027.648 E(IMPR)=225.710 E(VDW )=602.552 E(ELEC)=-15524.278 | | E(HARM)=0.000 E(CDIH)=7.273 E(NCS )=0.000 E(NOE )=50.461 | | 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 50 steps ----------------------- | E(kin)+E(total)=39.808 E(kin)=33.336 temperature=2.787 | | Etotal =49.772 grad(E)=0.259 E(BOND)=26.761 E(ANGL)=24.255 | | E(DIHE)=7.810 E(IMPR)=8.725 E(VDW )=11.771 E(ELEC)=36.034 | | E(HARM)=0.000 E(CDIH)=2.577 E(NCS )=0.000 E(NOE )=8.170 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-6070.228 E(kin)=3901.594 temperature=326.168 | | Etotal =-9971.821 grad(E)=28.017 E(BOND)=1364.491 E(ANGL)=1195.428 | | E(DIHE)=2027.444 E(IMPR)=232.977 E(VDW )=556.728 E(ELEC)=-15405.330 | | E(HARM)=0.000 E(CDIH)=6.598 E(NCS )=0.000 E(NOE )=49.842 | | 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 200 steps ----------------------- | E(kin)+E(total)=126.093 E(kin)=36.599 temperature=3.060 | | Etotal =115.472 grad(E)=0.300 E(BOND)=36.282 E(ANGL)=30.780 | | E(DIHE)=7.134 E(IMPR)=14.279 E(VDW )=43.994 E(ELEC)=106.501 | | E(HARM)=0.000 E(CDIH)=1.890 E(NCS )=0.000 E(NOE )=7.241 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 18.22770 -14.26415 -4.20499 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 4013 SELRPN: 695 atoms have been selected out of 4013 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 4013 SELRPN: 695 atoms have been selected out of 4013 SELRPN: 695 atoms have been selected out of 4013 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4013 atoms have been selected out of 4013 SELRPN: 4013 atoms have been selected out of 4013 SELRPN: 4013 atoms have been selected out of 4013 SELRPN: 4013 atoms have been selected out of 4013 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 4013 SELRPN: 7 atoms have been selected out of 4013 SELRPN: 7 atoms have been selected out of 4013 SELRPN: 7 atoms have been selected out of 4013 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 4013 SELRPN: 8 atoms have been selected out of 4013 SELRPN: 8 atoms have been selected out of 4013 SELRPN: 8 atoms have been selected out of 4013 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 4013 SELRPN: 10 atoms have been selected out of 4013 SELRPN: 10 atoms have been selected out of 4013 SELRPN: 10 atoms have been selected out of 4013 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 4013 SELRPN: 3 atoms have been selected out of 4013 SELRPN: 3 atoms have been selected out of 4013 SELRPN: 3 atoms have been selected out of 4013 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 81 atoms have been selected out of 4013 SELRPN: 90 atoms have been selected out of 4013 SELRPN: 90 atoms have been selected out of 4013 SELRPN: 81 atoms have been selected out of 4013 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 89 atoms have been selected out of 4013 SELRPN: 90 atoms have been selected out of 4013 SELRPN: 90 atoms have been selected out of 4013 SELRPN: 90 atoms have been selected out of 4013 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 87 atoms have been selected out of 4013 SELRPN: 90 atoms have been selected out of 4013 SELRPN: 90 atoms have been selected out of 4013 SELRPN: 90 atoms have been selected out of 4013 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 90 atoms have been selected out of 4013 SELRPN: 90 atoms have been selected out of 4013 SELRPN: 90 atoms have been selected out of 4013 SELRPN: 90 atoms have been selected out of 4013 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 21 atoms have been selected out of 4013 SELRPN: 90 atoms have been selected out of 4013 SELRPN: 90 atoms have been selected out of 4013 SELRPN: 90 atoms have been selected out of 4013 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4013 atoms have been selected out of 4013 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4013 atoms have been selected out of 4013 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4013 atoms have been selected out of 4013 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= 12039 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 18.22770 -14.26415 -4.20499 velocity [A/ps] : 0.04973 0.03683 0.00395 ang. mom. [amu A/ps] : 102827.72669 19956.66765-149900.17837 kin. ener. [Kcal/mol] : 0.92191 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 18.22770 -14.26415 -4.20499 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-6409.055 E(kin)=3581.742 temperature=299.429 | | Etotal =-9990.797 grad(E)=27.516 E(BOND)=1341.766 E(ANGL)=1195.184 | | E(DIHE)=2018.304 E(IMPR)=339.674 E(VDW )=593.016 E(ELEC)=-15523.770 | | E(HARM)=0.000 E(CDIH)=8.339 E(NCS )=0.000 E(NOE )=36.691 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 511251 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 510948 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 510588 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 510297 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-6708.808 E(kin)=3576.983 temperature=299.031 | | Etotal =-10285.792 grad(E)=26.415 E(BOND)=1325.308 E(ANGL)=1073.497 | | E(DIHE)=2020.576 E(IMPR)=241.985 E(VDW )=592.799 E(ELEC)=-15615.659 | | E(HARM)=0.000 E(CDIH)=7.622 E(NCS )=0.000 E(NOE )=68.081 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6613.098 E(kin)=3624.176 temperature=302.977 | | Etotal =-10237.274 grad(E)=26.938 E(BOND)=1303.116 E(ANGL)=1123.551 | | E(DIHE)=2026.213 E(IMPR)=245.364 E(VDW )=584.160 E(ELEC)=-15576.277 | | E(HARM)=0.000 E(CDIH)=4.950 E(NCS )=0.000 E(NOE )=51.649 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=100.377 E(kin)=36.963 temperature=3.090 | | Etotal =81.106 grad(E)=0.270 E(BOND)=32.605 E(ANGL)=28.434 | | E(DIHE)=8.582 E(IMPR)=23.054 E(VDW )=25.912 E(ELEC)=37.580 | | E(HARM)=0.000 E(CDIH)=1.923 E(NCS )=0.000 E(NOE )=11.799 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 510081 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 509908 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 509940 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-6780.736 E(kin)=3610.593 temperature=301.841 | | Etotal =-10391.328 grad(E)=26.571 E(BOND)=1328.075 E(ANGL)=1069.280 | | E(DIHE)=2041.062 E(IMPR)=228.271 E(VDW )=570.180 E(ELEC)=-15682.212 | | E(HARM)=0.000 E(CDIH)=4.690 E(NCS )=0.000 E(NOE )=49.324 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6743.193 E(kin)=3599.087 temperature=300.879 | | Etotal =-10342.280 grad(E)=26.691 E(BOND)=1283.221 E(ANGL)=1109.811 | | E(DIHE)=2029.580 E(IMPR)=228.417 E(VDW )=565.507 E(ELEC)=-15621.853 | | E(HARM)=0.000 E(CDIH)=5.884 E(NCS )=0.000 E(NOE )=57.152 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=26.558 E(kin)=25.849 temperature=2.161 | | Etotal =34.884 grad(E)=0.202 E(BOND)=38.294 E(ANGL)=22.211 | | E(DIHE)=4.967 E(IMPR)=13.605 E(VDW )=19.965 E(ELEC)=45.519 | | E(HARM)=0.000 E(CDIH)=1.679 E(NCS )=0.000 E(NOE )=8.344 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-6678.146 E(kin)=3611.631 temperature=301.928 | | Etotal =-10289.777 grad(E)=26.815 E(BOND)=1293.169 E(ANGL)=1116.681 | | E(DIHE)=2027.896 E(IMPR)=236.891 E(VDW )=574.833 E(ELEC)=-15599.065 | | E(HARM)=0.000 E(CDIH)=5.417 E(NCS )=0.000 E(NOE )=54.400 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=98.090 E(kin)=34.272 temperature=2.865 | | Etotal =81.573 grad(E)=0.268 E(BOND)=36.929 E(ANGL)=26.422 | | E(DIHE)=7.211 E(IMPR)=20.739 E(VDW )=24.940 E(ELEC)=47.554 | | E(HARM)=0.000 E(CDIH)=1.864 E(NCS )=0.000 E(NOE )=10.583 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 510025 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 510240 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 510569 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 510921 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-6864.898 E(kin)=3599.766 temperature=300.936 | | Etotal =-10464.664 grad(E)=26.395 E(BOND)=1269.089 E(ANGL)=1109.530 | | E(DIHE)=2023.333 E(IMPR)=222.184 E(VDW )=601.508 E(ELEC)=-15736.673 | | E(HARM)=0.000 E(CDIH)=5.693 E(NCS )=0.000 E(NOE )=40.672 | | 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)=-6828.348 E(kin)=3598.487 temperature=300.829 | | Etotal =-10426.835 grad(E)=26.541 E(BOND)=1281.740 E(ANGL)=1093.654 | | E(DIHE)=2031.542 E(IMPR)=217.703 E(VDW )=600.962 E(ELEC)=-15708.797 | | E(HARM)=0.000 E(CDIH)=5.378 E(NCS )=0.000 E(NOE )=50.983 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=33.379 E(kin)=21.069 temperature=1.761 | | Etotal =37.432 grad(E)=0.150 E(BOND)=34.766 E(ANGL)=22.132 | | E(DIHE)=8.463 E(IMPR)=8.615 E(VDW )=25.419 E(ELEC)=37.257 | | E(HARM)=0.000 E(CDIH)=1.510 E(NCS )=0.000 E(NOE )=4.151 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-6728.213 E(kin)=3607.250 temperature=301.562 | | Etotal =-10335.463 grad(E)=26.723 E(BOND)=1289.359 E(ANGL)=1109.005 | | E(DIHE)=2029.112 E(IMPR)=230.495 E(VDW )=583.543 E(ELEC)=-15635.642 | | E(HARM)=0.000 E(CDIH)=5.404 E(NCS )=0.000 E(NOE )=53.261 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=108.625 E(kin)=31.136 temperature=2.603 | | Etotal =95.276 grad(E)=0.268 E(BOND)=36.621 E(ANGL)=27.322 | | E(DIHE)=7.842 E(IMPR)=19.831 E(VDW )=27.960 E(ELEC)=68.162 | | E(HARM)=0.000 E(CDIH)=1.754 E(NCS )=0.000 E(NOE )=9.111 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 511412 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 511728 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 512108 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-6849.603 E(kin)=3621.473 temperature=302.751 | | Etotal =-10471.076 grad(E)=26.287 E(BOND)=1276.278 E(ANGL)=1078.489 | | E(DIHE)=2047.793 E(IMPR)=219.661 E(VDW )=669.772 E(ELEC)=-15818.468 | | E(HARM)=0.000 E(CDIH)=7.681 E(NCS )=0.000 E(NOE )=47.719 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6848.307 E(kin)=3587.734 temperature=299.930 | | Etotal =-10436.041 grad(E)=26.477 E(BOND)=1274.610 E(ANGL)=1107.513 | | E(DIHE)=2040.574 E(IMPR)=230.262 E(VDW )=614.237 E(ELEC)=-15755.157 | | E(HARM)=0.000 E(CDIH)=6.614 E(NCS )=0.000 E(NOE )=45.305 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=13.002 E(kin)=21.178 temperature=1.770 | | Etotal =22.385 grad(E)=0.110 E(BOND)=31.108 E(ANGL)=14.753 | | E(DIHE)=5.726 E(IMPR)=10.153 E(VDW )=24.946 E(ELEC)=42.286 | | E(HARM)=0.000 E(CDIH)=2.106 E(NCS )=0.000 E(NOE )=5.557 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-6758.237 E(kin)=3602.371 temperature=301.154 | | Etotal =-10360.607 grad(E)=26.662 E(BOND)=1285.672 E(ANGL)=1108.632 | | E(DIHE)=2031.977 E(IMPR)=230.437 E(VDW )=591.216 E(ELEC)=-15665.521 | | E(HARM)=0.000 E(CDIH)=5.707 E(NCS )=0.000 E(NOE )=51.272 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=107.685 E(kin)=30.176 temperature=2.523 | | Etotal =93.969 grad(E)=0.262 E(BOND)=35.896 E(ANGL)=24.793 | | E(DIHE)=8.886 E(IMPR)=17.909 E(VDW )=30.308 E(ELEC)=81.301 | | E(HARM)=0.000 E(CDIH)=1.921 E(NCS )=0.000 E(NOE )=9.047 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 18.22770 -14.26415 -4.20499 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 4013 SELRPN: 695 atoms have been selected out of 4013 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 4013 SELRPN: 695 atoms have been selected out of 4013 SELRPN: 695 atoms have been selected out of 4013 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4013 atoms have been selected out of 4013 SELRPN: 4013 atoms have been selected out of 4013 SELRPN: 4013 atoms have been selected out of 4013 SELRPN: 4013 atoms have been selected out of 4013 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 4013 SELRPN: 7 atoms have been selected out of 4013 SELRPN: 7 atoms have been selected out of 4013 SELRPN: 7 atoms have been selected out of 4013 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 4013 SELRPN: 8 atoms have been selected out of 4013 SELRPN: 8 atoms have been selected out of 4013 SELRPN: 8 atoms have been selected out of 4013 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 4013 SELRPN: 10 atoms have been selected out of 4013 SELRPN: 10 atoms have been selected out of 4013 SELRPN: 10 atoms have been selected out of 4013 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 4013 SELRPN: 3 atoms have been selected out of 4013 SELRPN: 3 atoms have been selected out of 4013 SELRPN: 3 atoms have been selected out of 4013 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 81 atoms have been selected out of 4013 SELRPN: 90 atoms have been selected out of 4013 SELRPN: 90 atoms have been selected out of 4013 SELRPN: 81 atoms have been selected out of 4013 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 89 atoms have been selected out of 4013 SELRPN: 90 atoms have been selected out of 4013 SELRPN: 90 atoms have been selected out of 4013 SELRPN: 90 atoms have been selected out of 4013 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 87 atoms have been selected out of 4013 SELRPN: 90 atoms have been selected out of 4013 SELRPN: 90 atoms have been selected out of 4013 SELRPN: 90 atoms have been selected out of 4013 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 90 atoms have been selected out of 4013 SELRPN: 90 atoms have been selected out of 4013 SELRPN: 90 atoms have been selected out of 4013 SELRPN: 90 atoms have been selected out of 4013 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 21 atoms have been selected out of 4013 SELRPN: 90 atoms have been selected out of 4013 SELRPN: 90 atoms have been selected out of 4013 SELRPN: 90 atoms have been selected out of 4013 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4013 atoms have been selected out of 4013 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4013 atoms have been selected out of 4013 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4013 atoms have been selected out of 4013 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= 12039 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 18.22770 -14.26415 -4.20499 velocity [A/ps] : 0.02055 -0.06832 0.01827 ang. mom. [amu A/ps] : 24887.10102-112261.27334-171269.26477 kin. ener. [Kcal/mol] : 1.30036 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 18.22770 -14.26415 -4.20499 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)=-7112.628 E(kin)=3278.027 temperature=274.039 | | Etotal =-10390.655 grad(E)=26.437 E(BOND)=1254.260 E(ANGL)=1115.809 | | E(DIHE)=2047.793 E(IMPR)=284.778 E(VDW )=669.772 E(ELEC)=-15818.468 | | E(HARM)=0.000 E(CDIH)=7.681 E(NCS )=0.000 E(NOE )=47.719 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 512235 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 512162 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 512264 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-7477.186 E(kin)=3315.890 temperature=277.204 | | Etotal =-10793.076 grad(E)=25.627 E(BOND)=1231.373 E(ANGL)=1026.631 | | E(DIHE)=2037.779 E(IMPR)=188.914 E(VDW )=619.941 E(ELEC)=-15954.107 | | E(HARM)=0.000 E(CDIH)=8.196 E(NCS )=0.000 E(NOE )=48.198 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7321.124 E(kin)=3335.325 temperature=278.829 | | Etotal =-10656.449 grad(E)=25.904 E(BOND)=1216.468 E(ANGL)=1043.447 | | E(DIHE)=2039.685 E(IMPR)=215.756 E(VDW )=596.679 E(ELEC)=-15822.561 | | E(HARM)=0.000 E(CDIH)=5.466 E(NCS )=0.000 E(NOE )=48.612 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=115.151 E(kin)=26.842 temperature=2.244 | | Etotal =105.585 grad(E)=0.250 E(BOND)=29.397 E(ANGL)=27.396 | | E(DIHE)=5.816 E(IMPR)=16.819 E(VDW )=27.445 E(ELEC)=63.939 | | E(HARM)=0.000 E(CDIH)=2.210 E(NCS )=0.000 E(NOE )=4.277 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 512394 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 512610 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 512880 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-7559.866 E(kin)=3291.198 temperature=275.140 | | Etotal =-10851.065 grad(E)=25.383 E(BOND)=1235.151 E(ANGL)=1022.208 | | E(DIHE)=2037.996 E(IMPR)=204.324 E(VDW )=595.583 E(ELEC)=-16007.011 | | E(HARM)=0.000 E(CDIH)=6.425 E(NCS )=0.000 E(NOE )=54.258 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-7541.505 E(kin)=3298.478 temperature=275.749 | | Etotal =-10839.984 grad(E)=25.495 E(BOND)=1205.027 E(ANGL)=989.038 | | E(DIHE)=2044.254 E(IMPR)=202.230 E(VDW )=653.221 E(ELEC)=-15987.500 | | E(HARM)=0.000 E(CDIH)=4.823 E(NCS )=0.000 E(NOE )=48.923 | | 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)=29.763 E(kin)=22.969 temperature=1.920 | | Etotal =30.822 grad(E)=0.173 E(BOND)=28.397 E(ANGL)=22.657 | | E(DIHE)=8.985 E(IMPR)=10.938 E(VDW )=19.722 E(ELEC)=39.339 | | E(HARM)=0.000 E(CDIH)=1.740 E(NCS )=0.000 E(NOE )=3.303 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-7431.315 E(kin)=3316.902 temperature=277.289 | | Etotal =-10748.216 grad(E)=25.699 E(BOND)=1210.747 E(ANGL)=1016.242 | | E(DIHE)=2041.970 E(IMPR)=208.993 E(VDW )=624.950 E(ELEC)=-15905.031 | | E(HARM)=0.000 E(CDIH)=5.145 E(NCS )=0.000 E(NOE )=48.767 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=138.618 E(kin)=31.040 temperature=2.595 | | Etotal =120.293 grad(E)=0.297 E(BOND)=29.462 E(ANGL)=37.041 | | E(DIHE)=7.905 E(IMPR)=15.716 E(VDW )=37.018 E(ELEC)=98.077 | | E(HARM)=0.000 E(CDIH)=2.015 E(NCS )=0.000 E(NOE )=3.824 | | 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 513202 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 513456 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 513781 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-7543.819 E(kin)=3314.175 temperature=277.061 | | Etotal =-10857.994 grad(E)=25.316 E(BOND)=1200.372 E(ANGL)=975.005 | | E(DIHE)=2014.844 E(IMPR)=208.363 E(VDW )=676.586 E(ELEC)=-16002.753 | | E(HARM)=0.000 E(CDIH)=6.280 E(NCS )=0.000 E(NOE )=63.310 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7555.463 E(kin)=3287.886 temperature=274.863 | | Etotal =-10843.349 grad(E)=25.504 E(BOND)=1206.545 E(ANGL)=1006.059 | | E(DIHE)=2025.908 E(IMPR)=201.365 E(VDW )=646.697 E(ELEC)=-15985.819 | | E(HARM)=0.000 E(CDIH)=6.032 E(NCS )=0.000 E(NOE )=49.866 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=10.923 E(kin)=21.289 temperature=1.780 | | Etotal =22.868 grad(E)=0.210 E(BOND)=31.660 E(ANGL)=20.658 | | E(DIHE)=8.034 E(IMPR)=11.906 E(VDW )=24.808 E(ELEC)=36.349 | | E(HARM)=0.000 E(CDIH)=1.685 E(NCS )=0.000 E(NOE )=8.087 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-7472.697 E(kin)=3307.230 temperature=276.480 | | Etotal =-10779.927 grad(E)=25.634 E(BOND)=1209.347 E(ANGL)=1012.848 | | E(DIHE)=2036.616 E(IMPR)=206.450 E(VDW )=632.199 E(ELEC)=-15931.960 | | E(HARM)=0.000 E(CDIH)=5.441 E(NCS )=0.000 E(NOE )=49.133 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=127.572 E(kin)=31.313 temperature=2.618 | | Etotal =108.777 grad(E)=0.286 E(BOND)=30.277 E(ANGL)=32.863 | | E(DIHE)=10.978 E(IMPR)=14.995 E(VDW )=34.983 E(ELEC)=91.124 | | E(HARM)=0.000 E(CDIH)=1.956 E(NCS )=0.000 E(NOE )=5.641 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 513914 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 514474 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 515289 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-7627.291 E(kin)=3310.200 temperature=276.729 | | Etotal =-10937.491 grad(E)=25.461 E(BOND)=1202.193 E(ANGL)=998.465 | | E(DIHE)=2018.907 E(IMPR)=203.525 E(VDW )=665.559 E(ELEC)=-16075.403 | | E(HARM)=0.000 E(CDIH)=5.216 E(NCS )=0.000 E(NOE )=44.047 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7577.666 E(kin)=3300.307 temperature=275.902 | | Etotal =-10877.973 grad(E)=25.461 E(BOND)=1204.175 E(ANGL)=1015.890 | | E(DIHE)=2022.384 E(IMPR)=204.796 E(VDW )=655.219 E(ELEC)=-16034.348 | | E(HARM)=0.000 E(CDIH)=5.572 E(NCS )=0.000 E(NOE )=48.339 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=30.178 E(kin)=22.855 temperature=1.911 | | Etotal =39.467 grad(E)=0.199 E(BOND)=27.979 E(ANGL)=16.653 | | E(DIHE)=7.322 E(IMPR)=6.953 E(VDW )=10.092 E(ELEC)=43.250 | | E(HARM)=0.000 E(CDIH)=1.806 E(NCS )=0.000 E(NOE )=5.364 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-7498.940 E(kin)=3305.499 temperature=276.336 | | Etotal =-10804.439 grad(E)=25.591 E(BOND)=1208.054 E(ANGL)=1013.608 | | E(DIHE)=2033.058 E(IMPR)=206.036 E(VDW )=637.954 E(ELEC)=-15957.557 | | E(HARM)=0.000 E(CDIH)=5.473 E(NCS )=0.000 E(NOE )=48.935 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=120.415 E(kin)=29.579 temperature=2.473 | | Etotal =105.196 grad(E)=0.277 E(BOND)=29.804 E(ANGL)=29.683 | | E(DIHE)=11.906 E(IMPR)=13.462 E(VDW )=32.290 E(ELEC)=93.064 | | E(HARM)=0.000 E(CDIH)=1.921 E(NCS )=0.000 E(NOE )=5.583 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 18.22770 -14.26415 -4.20499 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 4013 SELRPN: 695 atoms have been selected out of 4013 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 4013 SELRPN: 695 atoms have been selected out of 4013 SELRPN: 695 atoms have been selected out of 4013 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4013 atoms have been selected out of 4013 SELRPN: 4013 atoms have been selected out of 4013 SELRPN: 4013 atoms have been selected out of 4013 SELRPN: 4013 atoms have been selected out of 4013 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 4013 SELRPN: 7 atoms have been selected out of 4013 SELRPN: 7 atoms have been selected out of 4013 SELRPN: 7 atoms have been selected out of 4013 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 4013 SELRPN: 8 atoms have been selected out of 4013 SELRPN: 8 atoms have been selected out of 4013 SELRPN: 8 atoms have been selected out of 4013 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 4013 SELRPN: 10 atoms have been selected out of 4013 SELRPN: 10 atoms have been selected out of 4013 SELRPN: 10 atoms have been selected out of 4013 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 4013 SELRPN: 3 atoms have been selected out of 4013 SELRPN: 3 atoms have been selected out of 4013 SELRPN: 3 atoms have been selected out of 4013 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 81 atoms have been selected out of 4013 SELRPN: 90 atoms have been selected out of 4013 SELRPN: 90 atoms have been selected out of 4013 SELRPN: 81 atoms have been selected out of 4013 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 89 atoms have been selected out of 4013 SELRPN: 90 atoms have been selected out of 4013 SELRPN: 90 atoms have been selected out of 4013 SELRPN: 90 atoms have been selected out of 4013 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 87 atoms have been selected out of 4013 SELRPN: 90 atoms have been selected out of 4013 SELRPN: 90 atoms have been selected out of 4013 SELRPN: 90 atoms have been selected out of 4013 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 90 atoms have been selected out of 4013 SELRPN: 90 atoms have been selected out of 4013 SELRPN: 90 atoms have been selected out of 4013 SELRPN: 90 atoms have been selected out of 4013 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 21 atoms have been selected out of 4013 SELRPN: 90 atoms have been selected out of 4013 SELRPN: 90 atoms have been selected out of 4013 SELRPN: 90 atoms have been selected out of 4013 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4013 atoms have been selected out of 4013 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4013 atoms have been selected out of 4013 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4013 atoms have been selected out of 4013 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= 12039 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 18.22770 -14.26415 -4.20499 velocity [A/ps] : -0.02574 -0.00352 -0.02701 ang. mom. [amu A/ps] : 22790.19568 -74347.77209 66629.47204 kin. ener. [Kcal/mol] : 0.33668 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 18.22770 -14.26415 -4.20499 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)=-7834.911 E(kin)=3025.040 temperature=252.890 | | Etotal =-10859.951 grad(E)=25.797 E(BOND)=1182.341 E(ANGL)=1033.682 | | E(DIHE)=2018.907 E(IMPR)=265.700 E(VDW )=665.559 E(ELEC)=-16075.403 | | E(HARM)=0.000 E(CDIH)=5.216 E(NCS )=0.000 E(NOE )=44.047 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 515752 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 515634 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-8197.934 E(kin)=3013.904 temperature=251.959 | | Etotal =-11211.838 grad(E)=24.880 E(BOND)=1159.958 E(ANGL)=929.111 | | E(DIHE)=2022.412 E(IMPR)=209.426 E(VDW )=735.878 E(ELEC)=-16328.753 | | E(HARM)=0.000 E(CDIH)=9.200 E(NCS )=0.000 E(NOE )=50.930 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8048.264 E(kin)=3035.179 temperature=253.737 | | Etotal =-11083.443 grad(E)=25.001 E(BOND)=1172.614 E(ANGL)=959.011 | | E(DIHE)=2020.694 E(IMPR)=212.282 E(VDW )=679.544 E(ELEC)=-16182.296 | | E(HARM)=0.000 E(CDIH)=6.033 E(NCS )=0.000 E(NOE )=48.676 | | 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 50 steps ----------------------- | E(kin)+E(total)=99.324 E(kin)=31.393 temperature=2.624 | | Etotal =89.808 grad(E)=0.312 E(BOND)=26.886 E(ANGL)=27.390 | | E(DIHE)=9.541 E(IMPR)=14.875 E(VDW )=19.768 E(ELEC)=66.778 | | E(HARM)=0.000 E(CDIH)=2.187 E(NCS )=0.000 E(NOE )=3.881 | | 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 516037 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 515988 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 516230 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-8333.066 E(kin)=2981.536 temperature=249.253 | | Etotal =-11314.603 grad(E)=24.476 E(BOND)=1163.261 E(ANGL)=915.281 | | E(DIHE)=2004.800 E(IMPR)=181.655 E(VDW )=705.391 E(ELEC)=-16337.669 | | E(HARM)=0.000 E(CDIH)=3.913 E(NCS )=0.000 E(NOE )=48.766 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8254.849 E(kin)=3005.851 temperature=251.286 | | Etotal =-11260.700 grad(E)=24.561 E(BOND)=1161.187 E(ANGL)=916.946 | | E(DIHE)=2014.401 E(IMPR)=194.220 E(VDW )=761.920 E(ELEC)=-16364.796 | | E(HARM)=0.000 E(CDIH)=6.907 E(NCS )=0.000 E(NOE )=48.513 | | 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)=41.344 E(kin)=21.379 temperature=1.787 | | Etotal =49.973 grad(E)=0.178 E(BOND)=18.880 E(ANGL)=21.098 | | E(DIHE)=6.008 E(IMPR)=10.619 E(VDW )=26.099 E(ELEC)=14.544 | | E(HARM)=0.000 E(CDIH)=1.649 E(NCS )=0.000 E(NOE )=2.262 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-8151.556 E(kin)=3020.515 temperature=252.511 | | Etotal =-11172.071 grad(E)=24.781 E(BOND)=1166.901 E(ANGL)=937.978 | | E(DIHE)=2017.548 E(IMPR)=203.251 E(VDW )=720.732 E(ELEC)=-16273.546 | | E(HARM)=0.000 E(CDIH)=6.470 E(NCS )=0.000 E(NOE )=48.594 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=128.283 E(kin)=30.599 temperature=2.558 | | Etotal =114.614 grad(E)=0.336 E(BOND)=23.923 E(ANGL)=32.249 | | E(DIHE)=8.571 E(IMPR)=15.766 E(VDW )=47.249 E(ELEC)=103.257 | | E(HARM)=0.000 E(CDIH)=1.985 E(NCS )=0.000 E(NOE )=3.177 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 516614 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 516916 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 517506 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-8288.191 E(kin)=2943.726 temperature=246.092 | | Etotal =-11231.917 grad(E)=24.481 E(BOND)=1138.053 E(ANGL)=905.404 | | E(DIHE)=2006.196 E(IMPR)=217.892 E(VDW )=705.258 E(ELEC)=-16259.705 | | E(HARM)=0.000 E(CDIH)=6.790 E(NCS )=0.000 E(NOE )=48.196 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8311.896 E(kin)=2983.495 temperature=249.417 | | Etotal =-11295.391 grad(E)=24.439 E(BOND)=1144.481 E(ANGL)=898.302 | | E(DIHE)=2018.852 E(IMPR)=199.556 E(VDW )=689.354 E(ELEC)=-16300.449 | | E(HARM)=0.000 E(CDIH)=5.658 E(NCS )=0.000 E(NOE )=48.855 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=8.057 E(kin)=19.585 temperature=1.637 | | Etotal =21.663 grad(E)=0.162 E(BOND)=17.180 E(ANGL)=21.150 | | E(DIHE)=7.506 E(IMPR)=12.855 E(VDW )=15.978 E(ELEC)=27.886 | | E(HARM)=0.000 E(CDIH)=1.958 E(NCS )=0.000 E(NOE )=2.707 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-8205.003 E(kin)=3008.175 temperature=251.480 | | Etotal =-11213.178 grad(E)=24.667 E(BOND)=1159.428 E(ANGL)=924.753 | | E(DIHE)=2017.982 E(IMPR)=202.020 E(VDW )=710.273 E(ELEC)=-16282.514 | | E(HARM)=0.000 E(CDIH)=6.199 E(NCS )=0.000 E(NOE )=48.681 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=129.251 E(kin)=32.506 temperature=2.717 | | Etotal =110.876 grad(E)=0.332 E(BOND)=24.323 E(ANGL)=34.529 | | E(DIHE)=8.254 E(IMPR)=14.961 E(VDW )=42.334 E(ELEC)=86.764 | | E(HARM)=0.000 E(CDIH)=2.013 E(NCS )=0.000 E(NOE )=3.031 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 518405 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 519118 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 519796 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-8386.465 E(kin)=2983.968 temperature=249.456 | | Etotal =-11370.432 grad(E)=24.272 E(BOND)=1130.013 E(ANGL)=912.571 | | E(DIHE)=2021.919 E(IMPR)=182.165 E(VDW )=729.814 E(ELEC)=-16392.444 | | E(HARM)=0.000 E(CDIH)=6.260 E(NCS )=0.000 E(NOE )=39.270 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8321.868 E(kin)=3003.934 temperature=251.125 | | Etotal =-11325.802 grad(E)=24.431 E(BOND)=1140.991 E(ANGL)=908.439 | | E(DIHE)=2017.452 E(IMPR)=198.691 E(VDW )=717.135 E(ELEC)=-16358.622 | | E(HARM)=0.000 E(CDIH)=6.581 E(NCS )=0.000 E(NOE )=43.532 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=40.761 E(kin)=23.361 temperature=1.953 | | Etotal =47.655 grad(E)=0.144 E(BOND)=20.610 E(ANGL)=16.157 | | E(DIHE)=4.762 E(IMPR)=10.843 E(VDW )=7.157 E(ELEC)=40.575 | | E(HARM)=0.000 E(CDIH)=1.895 E(NCS )=0.000 E(NOE )=8.296 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-8234.219 E(kin)=3007.115 temperature=251.391 | | Etotal =-11241.334 grad(E)=24.608 E(BOND)=1154.818 E(ANGL)=920.674 | | E(DIHE)=2017.850 E(IMPR)=201.187 E(VDW )=711.988 E(ELEC)=-16301.541 | | E(HARM)=0.000 E(CDIH)=6.295 E(NCS )=0.000 E(NOE )=47.394 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=124.521 E(kin)=30.533 temperature=2.553 | | Etotal =110.300 grad(E)=0.313 E(BOND)=24.772 E(ANGL)=31.771 | | E(DIHE)=7.538 E(IMPR)=14.119 E(VDW )=36.957 E(ELEC)=84.520 | | E(HARM)=0.000 E(CDIH)=1.991 E(NCS )=0.000 E(NOE )=5.392 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 18.22770 -14.26415 -4.20499 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 4013 SELRPN: 695 atoms have been selected out of 4013 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 4013 SELRPN: 695 atoms have been selected out of 4013 SELRPN: 695 atoms have been selected out of 4013 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4013 atoms have been selected out of 4013 SELRPN: 4013 atoms have been selected out of 4013 SELRPN: 4013 atoms have been selected out of 4013 SELRPN: 4013 atoms have been selected out of 4013 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 4013 SELRPN: 7 atoms have been selected out of 4013 SELRPN: 7 atoms have been selected out of 4013 SELRPN: 7 atoms have been selected out of 4013 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 4013 SELRPN: 8 atoms have been selected out of 4013 SELRPN: 8 atoms have been selected out of 4013 SELRPN: 8 atoms have been selected out of 4013 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 4013 SELRPN: 10 atoms have been selected out of 4013 SELRPN: 10 atoms have been selected out of 4013 SELRPN: 10 atoms have been selected out of 4013 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 4013 SELRPN: 3 atoms have been selected out of 4013 SELRPN: 3 atoms have been selected out of 4013 SELRPN: 3 atoms have been selected out of 4013 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 81 atoms have been selected out of 4013 SELRPN: 90 atoms have been selected out of 4013 SELRPN: 90 atoms have been selected out of 4013 SELRPN: 81 atoms have been selected out of 4013 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 89 atoms have been selected out of 4013 SELRPN: 90 atoms have been selected out of 4013 SELRPN: 90 atoms have been selected out of 4013 SELRPN: 90 atoms have been selected out of 4013 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 87 atoms have been selected out of 4013 SELRPN: 90 atoms have been selected out of 4013 SELRPN: 90 atoms have been selected out of 4013 SELRPN: 90 atoms have been selected out of 4013 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 90 atoms have been selected out of 4013 SELRPN: 90 atoms have been selected out of 4013 SELRPN: 90 atoms have been selected out of 4013 SELRPN: 90 atoms have been selected out of 4013 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 21 atoms have been selected out of 4013 SELRPN: 90 atoms have been selected out of 4013 SELRPN: 90 atoms have been selected out of 4013 SELRPN: 90 atoms have been selected out of 4013 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4013 atoms have been selected out of 4013 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4013 atoms have been selected out of 4013 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4013 atoms have been selected out of 4013 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= 12039 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 18.22770 -14.26415 -4.20499 velocity [A/ps] : -0.00320 -0.00571 0.00555 ang. mom. [amu A/ps] : -26352.57350 -13166.30316 5382.59615 kin. ener. [Kcal/mol] : 0.01765 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 18.22770 -14.26415 -4.20499 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)=-8585.592 E(kin)=2714.903 temperature=226.963 | | Etotal =-11300.495 grad(E)=24.760 E(BOND)=1112.548 E(ANGL)=945.961 | | E(DIHE)=2021.919 E(IMPR)=236.178 E(VDW )=729.814 E(ELEC)=-16392.444 | | E(HARM)=0.000 E(CDIH)=6.260 E(NCS )=0.000 E(NOE )=39.270 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 520124 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 519866 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 519683 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-8926.043 E(kin)=2721.904 temperature=227.548 | | Etotal =-11647.947 grad(E)=23.656 E(BOND)=1091.819 E(ANGL)=814.565 | | E(DIHE)=2009.569 E(IMPR)=179.412 E(VDW )=730.065 E(ELEC)=-16530.456 | | E(HARM)=0.000 E(CDIH)=8.248 E(NCS )=0.000 E(NOE )=48.831 | | 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)=-8793.480 E(kin)=2733.220 temperature=228.494 | | Etotal =-11526.700 grad(E)=23.837 E(BOND)=1108.948 E(ANGL)=853.436 | | E(DIHE)=2015.016 E(IMPR)=188.270 E(VDW )=734.319 E(ELEC)=-16476.870 | | E(HARM)=0.000 E(CDIH)=5.830 E(NCS )=0.000 E(NOE )=44.350 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=97.807 E(kin)=21.406 temperature=1.790 | | Etotal =83.561 grad(E)=0.273 E(BOND)=19.839 E(ANGL)=24.974 | | E(DIHE)=8.163 E(IMPR)=14.527 E(VDW )=27.647 E(ELEC)=61.418 | | E(HARM)=0.000 E(CDIH)=2.298 E(NCS )=0.000 E(NOE )=4.273 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 519462 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 519236 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 519310 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-8996.743 E(kin)=2696.078 temperature=225.389 | | Etotal =-11692.820 grad(E)=23.482 E(BOND)=1139.140 E(ANGL)=825.172 | | E(DIHE)=2022.241 E(IMPR)=177.322 E(VDW )=748.964 E(ELEC)=-16658.680 | | E(HARM)=0.000 E(CDIH)=4.651 E(NCS )=0.000 E(NOE )=48.369 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8952.995 E(kin)=2699.188 temperature=225.649 | | Etotal =-11652.182 grad(E)=23.507 E(BOND)=1095.206 E(ANGL)=829.691 | | E(DIHE)=2012.089 E(IMPR)=181.713 E(VDW )=761.067 E(ELEC)=-16586.541 | | E(HARM)=0.000 E(CDIH)=5.884 E(NCS )=0.000 E(NOE )=48.709 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=13.846 E(kin)=19.032 temperature=1.591 | | Etotal =26.240 grad(E)=0.171 E(BOND)=18.679 E(ANGL)=14.477 | | E(DIHE)=9.605 E(IMPR)=8.730 E(VDW )=17.280 E(ELEC)=35.152 | | E(HARM)=0.000 E(CDIH)=2.048 E(NCS )=0.000 E(NOE )=3.739 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-8873.237 E(kin)=2716.204 temperature=227.071 | | Etotal =-11589.441 grad(E)=23.672 E(BOND)=1102.077 E(ANGL)=841.563 | | E(DIHE)=2013.552 E(IMPR)=184.992 E(VDW )=747.693 E(ELEC)=-16531.705 | | E(HARM)=0.000 E(CDIH)=5.857 E(NCS )=0.000 E(NOE )=46.530 | | 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 100 steps ----------------------- | E(kin)+E(total)=106.020 E(kin)=26.453 temperature=2.211 | | Etotal =88.159 grad(E)=0.281 E(BOND)=20.456 E(ANGL)=23.613 | | E(DIHE)=9.033 E(IMPR)=12.425 E(VDW )=26.652 E(ELEC)=74.235 | | E(HARM)=0.000 E(CDIH)=2.177 E(NCS )=0.000 E(NOE )=4.568 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 519391 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 519280 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-9008.004 E(kin)=2710.122 temperature=226.563 | | Etotal =-11718.126 grad(E)=23.133 E(BOND)=1069.760 E(ANGL)=836.653 | | E(DIHE)=2025.347 E(IMPR)=174.291 E(VDW )=795.801 E(ELEC)=-16673.240 | | E(HARM)=0.000 E(CDIH)=6.407 E(NCS )=0.000 E(NOE )=46.855 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9022.015 E(kin)=2692.709 temperature=225.107 | | Etotal =-11714.725 grad(E)=23.318 E(BOND)=1086.429 E(ANGL)=823.257 | | E(DIHE)=2021.963 E(IMPR)=179.189 E(VDW )=779.517 E(ELEC)=-16657.117 | | E(HARM)=0.000 E(CDIH)=4.968 E(NCS )=0.000 E(NOE )=47.071 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=10.969 E(kin)=21.057 temperature=1.760 | | Etotal =20.556 grad(E)=0.141 E(BOND)=17.669 E(ANGL)=15.003 | | E(DIHE)=6.476 E(IMPR)=7.435 E(VDW )=24.604 E(ELEC)=23.522 | | E(HARM)=0.000 E(CDIH)=1.826 E(NCS )=0.000 E(NOE )=2.294 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-8922.830 E(kin)=2708.372 temperature=226.417 | | Etotal =-11631.202 grad(E)=23.554 E(BOND)=1096.861 E(ANGL)=835.461 | | E(DIHE)=2016.356 E(IMPR)=183.058 E(VDW )=758.301 E(ELEC)=-16573.509 | | E(HARM)=0.000 E(CDIH)=5.560 E(NCS )=0.000 E(NOE )=46.710 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=111.591 E(kin)=27.147 temperature=2.269 | | Etotal =93.862 grad(E)=0.295 E(BOND)=20.915 E(ANGL)=22.830 | | E(DIHE)=9.170 E(IMPR)=11.350 E(VDW )=30.007 E(ELEC)=85.753 | | E(HARM)=0.000 E(CDIH)=2.109 E(NCS )=0.000 E(NOE )=3.966 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 519480 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 519395 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 519663 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-9009.389 E(kin)=2645.262 temperature=221.141 | | Etotal =-11654.651 grad(E)=23.656 E(BOND)=1083.714 E(ANGL)=871.346 | | E(DIHE)=2031.898 E(IMPR)=176.442 E(VDW )=834.745 E(ELEC)=-16697.513 | | E(HARM)=0.000 E(CDIH)=6.699 E(NCS )=0.000 E(NOE )=38.017 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9025.506 E(kin)=2690.853 temperature=224.952 | | Etotal =-11716.359 grad(E)=23.299 E(BOND)=1087.281 E(ANGL)=825.957 | | E(DIHE)=2026.837 E(IMPR)=195.640 E(VDW )=784.635 E(ELEC)=-16689.035 | | E(HARM)=0.000 E(CDIH)=4.938 E(NCS )=0.000 E(NOE )=47.387 | | 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)=10.327 E(kin)=21.177 temperature=1.770 | | Etotal =22.538 grad(E)=0.187 E(BOND)=18.931 E(ANGL)=18.104 | | E(DIHE)=5.646 E(IMPR)=9.747 E(VDW )=25.533 E(ELEC)=23.926 | | E(HARM)=0.000 E(CDIH)=1.497 E(NCS )=0.000 E(NOE )=6.081 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-8948.499 E(kin)=2703.993 temperature=226.050 | | Etotal =-11652.492 grad(E)=23.490 E(BOND)=1094.466 E(ANGL)=833.085 | | E(DIHE)=2018.976 E(IMPR)=186.203 E(VDW )=764.885 E(ELEC)=-16602.391 | | E(HARM)=0.000 E(CDIH)=5.405 E(NCS )=0.000 E(NOE )=46.879 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=106.502 E(kin)=26.878 temperature=2.247 | | Etotal =89.968 grad(E)=0.294 E(BOND)=20.854 E(ANGL)=22.131 | | E(DIHE)=9.573 E(IMPR)=12.250 E(VDW )=31.118 E(ELEC)=90.336 | | E(HARM)=0.000 E(CDIH)=1.992 E(NCS )=0.000 E(NOE )=4.597 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 18.22770 -14.26415 -4.20499 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 4013 SELRPN: 695 atoms have been selected out of 4013 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 4013 SELRPN: 695 atoms have been selected out of 4013 SELRPN: 695 atoms have been selected out of 4013 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4013 atoms have been selected out of 4013 SELRPN: 4013 atoms have been selected out of 4013 SELRPN: 4013 atoms have been selected out of 4013 SELRPN: 4013 atoms have been selected out of 4013 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 4013 SELRPN: 7 atoms have been selected out of 4013 SELRPN: 7 atoms have been selected out of 4013 SELRPN: 7 atoms have been selected out of 4013 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 4013 SELRPN: 8 atoms have been selected out of 4013 SELRPN: 8 atoms have been selected out of 4013 SELRPN: 8 atoms have been selected out of 4013 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 4013 SELRPN: 10 atoms have been selected out of 4013 SELRPN: 10 atoms have been selected out of 4013 SELRPN: 10 atoms have been selected out of 4013 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 4013 SELRPN: 3 atoms have been selected out of 4013 SELRPN: 3 atoms have been selected out of 4013 SELRPN: 3 atoms have been selected out of 4013 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 81 atoms have been selected out of 4013 SELRPN: 90 atoms have been selected out of 4013 SELRPN: 90 atoms have been selected out of 4013 SELRPN: 81 atoms have been selected out of 4013 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 89 atoms have been selected out of 4013 SELRPN: 90 atoms have been selected out of 4013 SELRPN: 90 atoms have been selected out of 4013 SELRPN: 90 atoms have been selected out of 4013 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 87 atoms have been selected out of 4013 SELRPN: 90 atoms have been selected out of 4013 SELRPN: 90 atoms have been selected out of 4013 SELRPN: 90 atoms have been selected out of 4013 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 90 atoms have been selected out of 4013 SELRPN: 90 atoms have been selected out of 4013 SELRPN: 90 atoms have been selected out of 4013 SELRPN: 90 atoms have been selected out of 4013 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 21 atoms have been selected out of 4013 SELRPN: 90 atoms have been selected out of 4013 SELRPN: 90 atoms have been selected out of 4013 SELRPN: 90 atoms have been selected out of 4013 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4013 atoms have been selected out of 4013 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4013 atoms have been selected out of 4013 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4013 atoms have been selected out of 4013 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= 12039 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 18.22770 -14.26415 -4.20499 velocity [A/ps] : -0.00869 0.00397 0.04405 ang. mom. [amu A/ps] : -34271.80024 72818.93694 82708.17219 kin. ener. [Kcal/mol] : 0.48708 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 18.22770 -14.26415 -4.20499 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)=-9228.306 E(kin)=2394.065 temperature=200.141 | | Etotal =-11622.371 grad(E)=23.786 E(BOND)=1068.351 E(ANGL)=904.583 | | E(DIHE)=2031.898 E(IMPR)=190.848 E(VDW )=834.745 E(ELEC)=-16697.513 | | E(HARM)=0.000 E(CDIH)=6.699 E(NCS )=0.000 E(NOE )=38.017 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 519680 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 519629 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 519959 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-9605.694 E(kin)=2419.830 temperature=202.295 | | Etotal =-12025.524 grad(E)=22.341 E(BOND)=1033.261 E(ANGL)=762.204 | | E(DIHE)=2014.043 E(IMPR)=170.746 E(VDW )=682.677 E(ELEC)=-16747.163 | | E(HARM)=0.000 E(CDIH)=8.046 E(NCS )=0.000 E(NOE )=50.662 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-9453.936 E(kin)=2438.458 temperature=203.852 | | Etotal =-11892.395 grad(E)=22.831 E(BOND)=1046.314 E(ANGL)=787.217 | | E(DIHE)=2025.758 E(IMPR)=182.230 E(VDW )=721.542 E(ELEC)=-16701.861 | | E(HARM)=0.000 E(CDIH)=5.134 E(NCS )=0.000 E(NOE )=41.270 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=123.164 E(kin)=24.755 temperature=2.069 | | Etotal =109.278 grad(E)=0.299 E(BOND)=23.899 E(ANGL)=27.970 | | E(DIHE)=8.309 E(IMPR)=9.113 E(VDW )=59.710 E(ELEC)=14.111 | | E(HARM)=0.000 E(CDIH)=1.980 E(NCS )=0.000 E(NOE )=5.041 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 520090 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 520636 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-9667.672 E(kin)=2382.180 temperature=199.147 | | Etotal =-12049.852 grad(E)=22.184 E(BOND)=1024.403 E(ANGL)=775.958 | | E(DIHE)=2015.893 E(IMPR)=178.378 E(VDW )=860.427 E(ELEC)=-16957.160 | | E(HARM)=0.000 E(CDIH)=4.823 E(NCS )=0.000 E(NOE )=47.427 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9646.738 E(kin)=2399.004 temperature=200.554 | | Etotal =-12045.742 grad(E)=22.407 E(BOND)=1034.734 E(ANGL)=760.984 | | E(DIHE)=2018.109 E(IMPR)=168.493 E(VDW )=833.686 E(ELEC)=-16913.973 | | E(HARM)=0.000 E(CDIH)=5.122 E(NCS )=0.000 E(NOE )=47.102 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=14.241 E(kin)=17.633 temperature=1.474 | | Etotal =18.139 grad(E)=0.217 E(BOND)=15.594 E(ANGL)=17.852 | | E(DIHE)=4.480 E(IMPR)=7.118 E(VDW )=76.101 E(ELEC)=83.864 | | E(HARM)=0.000 E(CDIH)=1.719 E(NCS )=0.000 E(NOE )=3.246 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-9550.337 E(kin)=2418.731 temperature=202.203 | | Etotal =-11969.068 grad(E)=22.619 E(BOND)=1040.524 E(ANGL)=774.100 | | E(DIHE)=2021.934 E(IMPR)=175.361 E(VDW )=777.614 E(ELEC)=-16807.917 | | E(HARM)=0.000 E(CDIH)=5.128 E(NCS )=0.000 E(NOE )=44.186 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=130.304 E(kin)=29.172 temperature=2.439 | | Etotal =109.609 grad(E)=0.336 E(BOND)=20.993 E(ANGL)=26.880 | | E(DIHE)=7.693 E(IMPR)=10.679 E(VDW )=88.444 E(ELEC)=121.918 | | E(HARM)=0.000 E(CDIH)=1.854 E(NCS )=0.000 E(NOE )=5.146 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 521233 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 521990 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 522820 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-9763.625 E(kin)=2390.613 temperature=199.852 | | Etotal =-12154.238 grad(E)=22.474 E(BOND)=1024.504 E(ANGL)=745.154 | | E(DIHE)=2026.821 E(IMPR)=157.707 E(VDW )=873.922 E(ELEC)=-17032.974 | | E(HARM)=0.000 E(CDIH)=6.829 E(NCS )=0.000 E(NOE )=43.799 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9713.202 E(kin)=2405.243 temperature=201.075 | | Etotal =-12118.445 grad(E)=22.292 E(BOND)=1030.787 E(ANGL)=749.854 | | E(DIHE)=2011.523 E(IMPR)=165.984 E(VDW )=859.022 E(ELEC)=-16992.170 | | E(HARM)=0.000 E(CDIH)=5.953 E(NCS )=0.000 E(NOE )=50.602 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=33.175 E(kin)=22.398 temperature=1.872 | | Etotal =39.800 grad(E)=0.339 E(BOND)=12.040 E(ANGL)=23.669 | | E(DIHE)=8.761 E(IMPR)=8.207 E(VDW )=13.422 E(ELEC)=29.517 | | E(HARM)=0.000 E(CDIH)=1.536 E(NCS )=0.000 E(NOE )=4.974 | | E(COUP)=0.000 E(CARB)=0.000 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)=-9604.625 E(kin)=2414.235 temperature=201.827 | | Etotal =-12018.860 grad(E)=22.510 E(BOND)=1037.279 E(ANGL)=766.018 | | E(DIHE)=2018.463 E(IMPR)=172.236 E(VDW )=804.750 E(ELEC)=-16869.335 | | E(HARM)=0.000 E(CDIH)=5.403 E(NCS )=0.000 E(NOE )=46.325 | | 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 150 steps ----------------------- | E(kin)+E(total)=132.592 E(kin)=27.839 temperature=2.327 | | Etotal =116.172 grad(E)=0.371 E(BOND)=19.057 E(ANGL)=28.268 | | E(DIHE)=9.441 E(IMPR)=10.864 E(VDW )=82.144 E(ELEC)=133.207 | | E(HARM)=0.000 E(CDIH)=1.797 E(NCS )=0.000 E(NOE )=5.920 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 523521 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 524270 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 525178 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-9765.537 E(kin)=2382.402 temperature=199.166 | | Etotal =-12147.939 grad(E)=22.571 E(BOND)=1018.645 E(ANGL)=766.481 | | E(DIHE)=2017.229 E(IMPR)=174.982 E(VDW )=840.008 E(ELEC)=-17012.302 | | E(HARM)=0.000 E(CDIH)=6.038 E(NCS )=0.000 E(NOE )=40.980 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9744.185 E(kin)=2393.123 temperature=200.062 | | Etotal =-12137.308 grad(E)=22.190 E(BOND)=1017.090 E(ANGL)=755.418 | | E(DIHE)=2023.511 E(IMPR)=169.265 E(VDW )=832.412 E(ELEC)=-16987.111 | | E(HARM)=0.000 E(CDIH)=5.386 E(NCS )=0.000 E(NOE )=46.721 | | 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 50 steps ----------------------- | E(kin)+E(total)=17.232 E(kin)=27.146 temperature=2.269 | | Etotal =32.492 grad(E)=0.419 E(BOND)=12.413 E(ANGL)=21.334 | | E(DIHE)=4.528 E(IMPR)=6.271 E(VDW )=16.484 E(ELEC)=23.224 | | E(HARM)=0.000 E(CDIH)=1.819 E(NCS )=0.000 E(NOE )=2.939 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-9639.515 E(kin)=2408.957 temperature=201.386 | | Etotal =-12048.472 grad(E)=22.430 E(BOND)=1032.231 E(ANGL)=763.368 | | E(DIHE)=2019.725 E(IMPR)=171.493 E(VDW )=811.666 E(ELEC)=-16898.779 | | E(HARM)=0.000 E(CDIH)=5.399 E(NCS )=0.000 E(NOE )=46.424 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=130.045 E(kin)=29.138 temperature=2.436 | | Etotal =114.090 grad(E)=0.408 E(BOND)=19.681 E(ANGL)=27.096 | | E(DIHE)=8.760 E(IMPR)=10.000 E(VDW )=72.610 E(ELEC)=126.664 | | E(HARM)=0.000 E(CDIH)=1.803 E(NCS )=0.000 E(NOE )=5.336 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 18.22770 -14.26415 -4.20499 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 4013 SELRPN: 695 atoms have been selected out of 4013 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 4013 SELRPN: 695 atoms have been selected out of 4013 SELRPN: 695 atoms have been selected out of 4013 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4013 atoms have been selected out of 4013 SELRPN: 4013 atoms have been selected out of 4013 SELRPN: 4013 atoms have been selected out of 4013 SELRPN: 4013 atoms have been selected out of 4013 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 4013 SELRPN: 7 atoms have been selected out of 4013 SELRPN: 7 atoms have been selected out of 4013 SELRPN: 7 atoms have been selected out of 4013 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 4013 SELRPN: 8 atoms have been selected out of 4013 SELRPN: 8 atoms have been selected out of 4013 SELRPN: 8 atoms have been selected out of 4013 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 4013 SELRPN: 10 atoms have been selected out of 4013 SELRPN: 10 atoms have been selected out of 4013 SELRPN: 10 atoms have been selected out of 4013 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 4013 SELRPN: 3 atoms have been selected out of 4013 SELRPN: 3 atoms have been selected out of 4013 SELRPN: 3 atoms have been selected out of 4013 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 81 atoms have been selected out of 4013 SELRPN: 90 atoms have been selected out of 4013 SELRPN: 90 atoms have been selected out of 4013 SELRPN: 81 atoms have been selected out of 4013 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 89 atoms have been selected out of 4013 SELRPN: 90 atoms have been selected out of 4013 SELRPN: 90 atoms have been selected out of 4013 SELRPN: 90 atoms have been selected out of 4013 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 87 atoms have been selected out of 4013 SELRPN: 90 atoms have been selected out of 4013 SELRPN: 90 atoms have been selected out of 4013 SELRPN: 90 atoms have been selected out of 4013 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 90 atoms have been selected out of 4013 SELRPN: 90 atoms have been selected out of 4013 SELRPN: 90 atoms have been selected out of 4013 SELRPN: 90 atoms have been selected out of 4013 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 21 atoms have been selected out of 4013 SELRPN: 90 atoms have been selected out of 4013 SELRPN: 90 atoms have been selected out of 4013 SELRPN: 90 atoms have been selected out of 4013 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4013 atoms have been selected out of 4013 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4013 atoms have been selected out of 4013 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4013 atoms have been selected out of 4013 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= 12039 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 18.22770 -14.26415 -4.20499 velocity [A/ps] : 0.04075 0.00574 0.01004 ang. mom. [amu A/ps] : 71435.04783 -31829.81386 -55450.72861 kin. ener. [Kcal/mol] : 0.43022 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 18.22770 -14.26415 -4.20499 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)=-10035.149 E(kin)=2090.801 temperature=174.788 | | Etotal =-12125.950 grad(E)=22.671 E(BOND)=1003.740 E(ANGL)=795.778 | | E(DIHE)=2017.229 E(IMPR)=182.579 E(VDW )=840.008 E(ELEC)=-17012.302 | | E(HARM)=0.000 E(CDIH)=6.038 E(NCS )=0.000 E(NOE )=40.980 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 525850 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 526821 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-10393.485 E(kin)=2083.669 temperature=174.192 | | Etotal =-12477.154 grad(E)=21.413 E(BOND)=1013.572 E(ANGL)=679.364 | | E(DIHE)=2022.046 E(IMPR)=149.416 E(VDW )=893.000 E(ELEC)=-17285.446 | | E(HARM)=0.000 E(CDIH)=6.277 E(NCS )=0.000 E(NOE )=44.617 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-10235.989 E(kin)=2136.736 temperature=178.629 | | Etotal =-12372.725 grad(E)=21.474 E(BOND)=984.535 E(ANGL)=715.910 | | E(DIHE)=2016.579 E(IMPR)=158.702 E(VDW )=850.604 E(ELEC)=-17148.074 | | E(HARM)=0.000 E(CDIH)=5.512 E(NCS )=0.000 E(NOE )=43.506 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=114.876 E(kin)=25.920 temperature=2.167 | | Etotal =107.977 grad(E)=0.478 E(BOND)=17.441 E(ANGL)=29.458 | | E(DIHE)=3.256 E(IMPR)=9.064 E(VDW )=21.429 E(ELEC)=81.285 | | E(HARM)=0.000 E(CDIH)=1.207 E(NCS )=0.000 E(NOE )=2.624 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 527598 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 528519 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-10415.820 E(kin)=2092.528 temperature=174.933 | | Etotal =-12508.348 grad(E)=21.127 E(BOND)=993.145 E(ANGL)=711.454 | | E(DIHE)=2006.023 E(IMPR)=161.500 E(VDW )=971.247 E(ELEC)=-17387.333 | | E(HARM)=0.000 E(CDIH)=5.268 E(NCS )=0.000 E(NOE )=30.348 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10394.736 E(kin)=2096.374 temperature=175.254 | | Etotal =-12491.110 grad(E)=21.064 E(BOND)=971.406 E(ANGL)=696.285 | | E(DIHE)=2011.625 E(IMPR)=157.665 E(VDW )=937.550 E(ELEC)=-17313.566 | | E(HARM)=0.000 E(CDIH)=4.674 E(NCS )=0.000 E(NOE )=43.251 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=9.490 E(kin)=17.130 temperature=1.432 | | Etotal =20.655 grad(E)=0.224 E(BOND)=16.950 E(ANGL)=14.888 | | E(DIHE)=5.050 E(IMPR)=4.682 E(VDW )=29.954 E(ELEC)=38.205 | | E(HARM)=0.000 E(CDIH)=1.099 E(NCS )=0.000 E(NOE )=5.800 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-10315.362 E(kin)=2116.555 temperature=176.941 | | Etotal =-12431.917 grad(E)=21.269 E(BOND)=977.971 E(ANGL)=706.097 | | E(DIHE)=2014.102 E(IMPR)=158.184 E(VDW )=894.077 E(ELEC)=-17230.820 | | E(HARM)=0.000 E(CDIH)=5.093 E(NCS )=0.000 E(NOE )=43.378 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=113.769 E(kin)=29.832 temperature=2.494 | | Etotal =97.707 grad(E)=0.426 E(BOND)=18.407 E(ANGL)=25.318 | | E(DIHE)=4.918 E(IMPR)=7.232 E(VDW )=50.676 E(ELEC)=104.309 | | E(HARM)=0.000 E(CDIH)=1.228 E(NCS )=0.000 E(NOE )=4.503 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 529323 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 529791 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 530407 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-10481.506 E(kin)=2099.985 temperature=175.556 | | Etotal =-12581.491 grad(E)=20.756 E(BOND)=964.162 E(ANGL)=683.911 | | E(DIHE)=2004.324 E(IMPR)=154.317 E(VDW )=937.916 E(ELEC)=-17377.531 | | E(HARM)=0.000 E(CDIH)=4.884 E(NCS )=0.000 E(NOE )=46.526 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10454.833 E(kin)=2100.831 temperature=175.627 | | Etotal =-12555.664 grad(E)=20.956 E(BOND)=964.816 E(ANGL)=687.203 | | E(DIHE)=2008.541 E(IMPR)=154.325 E(VDW )=945.232 E(ELEC)=-17363.118 | | E(HARM)=0.000 E(CDIH)=5.684 E(NCS )=0.000 E(NOE )=41.653 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=20.245 E(kin)=14.103 temperature=1.179 | | Etotal =22.237 grad(E)=0.193 E(BOND)=18.713 E(ANGL)=9.419 | | E(DIHE)=4.250 E(IMPR)=7.028 E(VDW )=19.356 E(ELEC)=15.015 | | E(HARM)=0.000 E(CDIH)=1.569 E(NCS )=0.000 E(NOE )=3.283 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-10361.853 E(kin)=2111.314 temperature=176.503 | | Etotal =-12473.166 grad(E)=21.165 E(BOND)=973.586 E(ANGL)=699.799 | | E(DIHE)=2012.248 E(IMPR)=156.898 E(VDW )=911.129 E(ELEC)=-17274.919 | | E(HARM)=0.000 E(CDIH)=5.290 E(NCS )=0.000 E(NOE )=42.803 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=114.404 E(kin)=26.731 temperature=2.235 | | Etotal =99.660 grad(E)=0.394 E(BOND)=19.521 E(ANGL)=23.157 | | E(DIHE)=5.387 E(IMPR)=7.392 E(VDW )=49.178 E(ELEC)=105.916 | | E(HARM)=0.000 E(CDIH)=1.379 E(NCS )=0.000 E(NOE )=4.216 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 530881 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 531251 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 532110 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-10494.305 E(kin)=2074.819 temperature=173.452 | | Etotal =-12569.125 grad(E)=21.061 E(BOND)=959.158 E(ANGL)=707.729 | | E(DIHE)=2021.540 E(IMPR)=154.483 E(VDW )=953.231 E(ELEC)=-17406.612 | | E(HARM)=0.000 E(CDIH)=2.704 E(NCS )=0.000 E(NOE )=38.642 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10491.316 E(kin)=2095.073 temperature=175.146 | | Etotal =-12586.389 grad(E)=20.859 E(BOND)=960.385 E(ANGL)=697.776 | | E(DIHE)=2011.380 E(IMPR)=159.252 E(VDW )=928.221 E(ELEC)=-17392.818 | | E(HARM)=0.000 E(CDIH)=5.719 E(NCS )=0.000 E(NOE )=43.696 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=6.140 E(kin)=14.440 temperature=1.207 | | Etotal =14.112 grad(E)=0.132 E(BOND)=14.461 E(ANGL)=9.826 | | E(DIHE)=4.743 E(IMPR)=5.577 E(VDW )=14.621 E(ELEC)=20.126 | | E(HARM)=0.000 E(CDIH)=1.777 E(NCS )=0.000 E(NOE )=2.859 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-10394.218 E(kin)=2107.253 temperature=176.164 | | Etotal =-12501.472 grad(E)=21.088 E(BOND)=970.286 E(ANGL)=699.293 | | E(DIHE)=2012.031 E(IMPR)=157.486 E(VDW )=915.402 E(ELEC)=-17304.394 | | E(HARM)=0.000 E(CDIH)=5.397 E(NCS )=0.000 E(NOE )=43.026 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=113.878 E(kin)=25.248 temperature=2.111 | | Etotal =99.512 grad(E)=0.372 E(BOND)=19.255 E(ANGL)=20.666 | | E(DIHE)=5.247 E(IMPR)=7.057 E(VDW )=43.841 E(ELEC)=105.457 | | E(HARM)=0.000 E(CDIH)=1.500 E(NCS )=0.000 E(NOE )=3.940 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 18.22770 -14.26415 -4.20499 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 4013 SELRPN: 695 atoms have been selected out of 4013 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 4013 SELRPN: 695 atoms have been selected out of 4013 SELRPN: 695 atoms have been selected out of 4013 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4013 atoms have been selected out of 4013 SELRPN: 4013 atoms have been selected out of 4013 SELRPN: 4013 atoms have been selected out of 4013 SELRPN: 4013 atoms have been selected out of 4013 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 4013 SELRPN: 7 atoms have been selected out of 4013 SELRPN: 7 atoms have been selected out of 4013 SELRPN: 7 atoms have been selected out of 4013 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 4013 SELRPN: 8 atoms have been selected out of 4013 SELRPN: 8 atoms have been selected out of 4013 SELRPN: 8 atoms have been selected out of 4013 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 4013 SELRPN: 10 atoms have been selected out of 4013 SELRPN: 10 atoms have been selected out of 4013 SELRPN: 10 atoms have been selected out of 4013 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 4013 SELRPN: 3 atoms have been selected out of 4013 SELRPN: 3 atoms have been selected out of 4013 SELRPN: 3 atoms have been selected out of 4013 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 81 atoms have been selected out of 4013 SELRPN: 90 atoms have been selected out of 4013 SELRPN: 90 atoms have been selected out of 4013 SELRPN: 81 atoms have been selected out of 4013 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 89 atoms have been selected out of 4013 SELRPN: 90 atoms have been selected out of 4013 SELRPN: 90 atoms have been selected out of 4013 SELRPN: 90 atoms have been selected out of 4013 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 87 atoms have been selected out of 4013 SELRPN: 90 atoms have been selected out of 4013 SELRPN: 90 atoms have been selected out of 4013 SELRPN: 90 atoms have been selected out of 4013 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 90 atoms have been selected out of 4013 SELRPN: 90 atoms have been selected out of 4013 SELRPN: 90 atoms have been selected out of 4013 SELRPN: 90 atoms have been selected out of 4013 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 21 atoms have been selected out of 4013 SELRPN: 90 atoms have been selected out of 4013 SELRPN: 90 atoms have been selected out of 4013 SELRPN: 90 atoms have been selected out of 4013 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4013 atoms have been selected out of 4013 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4013 atoms have been selected out of 4013 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4013 atoms have been selected out of 4013 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= 12039 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 18.22770 -14.26415 -4.20499 velocity [A/ps] : -0.03614 0.02255 -0.00275 ang. mom. [amu A/ps] : 72177.03708 74298.46013 26027.67282 kin. ener. [Kcal/mol] : 0.43691 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 18.22770 -14.26415 -4.20499 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)=-10764.263 E(kin)=1776.206 temperature=148.489 | | Etotal =-12540.469 grad(E)=21.225 E(BOND)=951.400 E(ANGL)=736.727 | | E(DIHE)=2021.540 E(IMPR)=161.898 E(VDW )=953.231 E(ELEC)=-17406.612 | | E(HARM)=0.000 E(CDIH)=2.704 E(NCS )=0.000 E(NOE )=38.642 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 532508 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 532654 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-11091.994 E(kin)=1821.440 temperature=152.270 | | Etotal =-12913.434 grad(E)=19.364 E(BOND)=908.592 E(ANGL)=637.791 | | E(DIHE)=2008.387 E(IMPR)=144.691 E(VDW )=950.521 E(ELEC)=-17622.210 | | E(HARM)=0.000 E(CDIH)=5.167 E(NCS )=0.000 E(NOE )=53.628 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10962.440 E(kin)=1834.701 temperature=153.379 | | Etotal =-12797.141 grad(E)=19.771 E(BOND)=911.136 E(ANGL)=657.120 | | E(DIHE)=2015.081 E(IMPR)=156.454 E(VDW )=914.335 E(ELEC)=-17504.102 | | E(HARM)=0.000 E(CDIH)=4.941 E(NCS )=0.000 E(NOE )=47.894 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=97.307 E(kin)=23.449 temperature=1.960 | | Etotal =84.347 grad(E)=0.405 E(BOND)=19.890 E(ANGL)=23.974 | | E(DIHE)=3.761 E(IMPR)=5.945 E(VDW )=19.817 E(ELEC)=64.407 | | E(HARM)=0.000 E(CDIH)=1.144 E(NCS )=0.000 E(NOE )=3.868 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 532905 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 533239 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-11147.563 E(kin)=1794.648 temperature=150.030 | | Etotal =-12942.211 grad(E)=19.169 E(BOND)=911.486 E(ANGL)=632.493 | | E(DIHE)=2013.273 E(IMPR)=137.627 E(VDW )=982.822 E(ELEC)=-17660.365 | | E(HARM)=0.000 E(CDIH)=5.229 E(NCS )=0.000 E(NOE )=35.224 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11121.985 E(kin)=1800.236 temperature=150.498 | | Etotal =-12922.222 grad(E)=19.359 E(BOND)=900.070 E(ANGL)=633.863 | | E(DIHE)=2010.593 E(IMPR)=145.632 E(VDW )=987.284 E(ELEC)=-17646.178 | | E(HARM)=0.000 E(CDIH)=5.795 E(NCS )=0.000 E(NOE )=40.720 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=13.629 E(kin)=13.169 temperature=1.101 | | Etotal =18.485 grad(E)=0.207 E(BOND)=17.273 E(ANGL)=12.646 | | E(DIHE)=3.564 E(IMPR)=8.961 E(VDW )=11.875 E(ELEC)=20.321 | | E(HARM)=0.000 E(CDIH)=1.032 E(NCS )=0.000 E(NOE )=4.272 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-11042.213 E(kin)=1817.469 temperature=151.938 | | Etotal =-12859.681 grad(E)=19.565 E(BOND)=905.603 E(ANGL)=645.491 | | E(DIHE)=2012.837 E(IMPR)=151.043 E(VDW )=950.810 E(ELEC)=-17575.140 | | E(HARM)=0.000 E(CDIH)=5.368 E(NCS )=0.000 E(NOE )=44.307 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=105.787 E(kin)=25.663 temperature=2.145 | | Etotal =87.403 grad(E)=0.382 E(BOND)=19.432 E(ANGL)=22.418 | | E(DIHE)=4.296 E(IMPR)=9.333 E(VDW )=39.966 E(ELEC)=85.598 | | E(HARM)=0.000 E(CDIH)=1.170 E(NCS )=0.000 E(NOE )=5.429 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 533377 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 533535 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 533641 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-11183.193 E(kin)=1804.810 temperature=150.880 | | Etotal =-12988.003 grad(E)=19.216 E(BOND)=886.831 E(ANGL)=613.627 | | E(DIHE)=2010.862 E(IMPR)=132.994 E(VDW )=967.573 E(ELEC)=-17648.326 | | E(HARM)=0.000 E(CDIH)=3.620 E(NCS )=0.000 E(NOE )=44.815 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11174.746 E(kin)=1799.267 temperature=150.417 | | Etotal =-12974.013 grad(E)=19.205 E(BOND)=894.632 E(ANGL)=612.637 | | E(DIHE)=2002.888 E(IMPR)=142.222 E(VDW )=1010.231 E(ELEC)=-17688.359 | | E(HARM)=0.000 E(CDIH)=4.636 E(NCS )=0.000 E(NOE )=47.100 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=14.029 E(kin)=12.303 temperature=1.029 | | Etotal =15.348 grad(E)=0.137 E(BOND)=16.064 E(ANGL)=10.330 | | E(DIHE)=4.630 E(IMPR)=6.170 E(VDW )=20.140 E(ELEC)=28.923 | | E(HARM)=0.000 E(CDIH)=1.402 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 150 steps ----------------------------- | E(kin)+E(total)=-11086.390 E(kin)=1811.402 temperature=151.431 | | Etotal =-12897.792 grad(E)=19.445 E(BOND)=901.946 E(ANGL)=634.540 | | E(DIHE)=2009.520 E(IMPR)=148.103 E(VDW )=970.617 E(ELEC)=-17612.880 | | E(HARM)=0.000 E(CDIH)=5.124 E(NCS )=0.000 E(NOE )=45.238 | | 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 150 steps ----------------------- | E(kin)+E(total)=106.909 E(kin)=23.730 temperature=1.984 | | Etotal =89.868 grad(E)=0.364 E(BOND)=19.092 E(ANGL)=24.708 | | E(DIHE)=6.438 E(IMPR)=9.383 E(VDW )=44.550 E(ELEC)=89.510 | | E(HARM)=0.000 E(CDIH)=1.299 E(NCS )=0.000 E(NOE )=5.394 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 533619 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 533813 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-11154.556 E(kin)=1790.657 temperature=149.697 | | Etotal =-12945.213 grad(E)=19.345 E(BOND)=887.049 E(ANGL)=607.335 | | E(DIHE)=2021.946 E(IMPR)=158.498 E(VDW )=948.241 E(ELEC)=-17615.258 | | E(HARM)=0.000 E(CDIH)=2.564 E(NCS )=0.000 E(NOE )=44.411 | | 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)=-11169.480 E(kin)=1790.486 temperature=149.682 | | Etotal =-12959.966 grad(E)=19.216 E(BOND)=890.724 E(ANGL)=625.547 | | E(DIHE)=2006.196 E(IMPR)=146.193 E(VDW )=951.151 E(ELEC)=-17628.705 | | E(HARM)=0.000 E(CDIH)=4.504 E(NCS )=0.000 E(NOE )=44.424 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=10.618 E(kin)=11.713 temperature=0.979 | | Etotal =14.587 grad(E)=0.118 E(BOND)=15.736 E(ANGL)=14.191 | | E(DIHE)=6.695 E(IMPR)=9.748 E(VDW )=10.364 E(ELEC)=16.329 | | E(HARM)=0.000 E(CDIH)=1.063 E(NCS )=0.000 E(NOE )=1.965 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-11107.163 E(kin)=1806.173 temperature=150.994 | | Etotal =-12913.336 grad(E)=19.388 E(BOND)=899.140 E(ANGL)=632.292 | | E(DIHE)=2008.689 E(IMPR)=147.625 E(VDW )=965.750 E(ELEC)=-17616.836 | | E(HARM)=0.000 E(CDIH)=4.969 E(NCS )=0.000 E(NOE )=45.035 | | 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 200 steps ----------------------- | E(kin)+E(total)=99.473 E(kin)=23.209 temperature=1.940 | | Etotal =82.675 grad(E)=0.335 E(BOND)=18.944 E(ANGL)=22.877 | | E(DIHE)=6.661 E(IMPR)=9.512 E(VDW )=39.830 E(ELEC)=78.248 | | E(HARM)=0.000 E(CDIH)=1.273 E(NCS )=0.000 E(NOE )=4.787 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 18.22770 -14.26415 -4.20499 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 4013 SELRPN: 695 atoms have been selected out of 4013 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 4013 SELRPN: 695 atoms have been selected out of 4013 SELRPN: 695 atoms have been selected out of 4013 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4013 atoms have been selected out of 4013 SELRPN: 4013 atoms have been selected out of 4013 SELRPN: 4013 atoms have been selected out of 4013 SELRPN: 4013 atoms have been selected out of 4013 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 4013 SELRPN: 7 atoms have been selected out of 4013 SELRPN: 7 atoms have been selected out of 4013 SELRPN: 7 atoms have been selected out of 4013 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 4013 SELRPN: 8 atoms have been selected out of 4013 SELRPN: 8 atoms have been selected out of 4013 SELRPN: 8 atoms have been selected out of 4013 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 4013 SELRPN: 10 atoms have been selected out of 4013 SELRPN: 10 atoms have been selected out of 4013 SELRPN: 10 atoms have been selected out of 4013 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 4013 SELRPN: 3 atoms have been selected out of 4013 SELRPN: 3 atoms have been selected out of 4013 SELRPN: 3 atoms have been selected out of 4013 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 81 atoms have been selected out of 4013 SELRPN: 90 atoms have been selected out of 4013 SELRPN: 90 atoms have been selected out of 4013 SELRPN: 81 atoms have been selected out of 4013 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 89 atoms have been selected out of 4013 SELRPN: 90 atoms have been selected out of 4013 SELRPN: 90 atoms have been selected out of 4013 SELRPN: 90 atoms have been selected out of 4013 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 87 atoms have been selected out of 4013 SELRPN: 90 atoms have been selected out of 4013 SELRPN: 90 atoms have been selected out of 4013 SELRPN: 90 atoms have been selected out of 4013 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 90 atoms have been selected out of 4013 SELRPN: 90 atoms have been selected out of 4013 SELRPN: 90 atoms have been selected out of 4013 SELRPN: 90 atoms have been selected out of 4013 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 21 atoms have been selected out of 4013 SELRPN: 90 atoms have been selected out of 4013 SELRPN: 90 atoms have been selected out of 4013 SELRPN: 90 atoms have been selected out of 4013 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4013 atoms have been selected out of 4013 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4013 atoms have been selected out of 4013 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4013 atoms have been selected out of 4013 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= 12039 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 18.22770 -14.26415 -4.20499 velocity [A/ps] : 0.00497 0.00740 -0.03553 ang. mom. [amu A/ps] :-117788.29354 28507.80412 162551.31786 kin. ener. [Kcal/mol] : 0.32165 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 18.22770 -14.26415 -4.20499 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)=-11421.633 E(kin)=1494.981 temperature=124.979 | | Etotal =-12916.615 grad(E)=19.543 E(BOND)=887.049 E(ANGL)=631.696 | | E(DIHE)=2021.946 E(IMPR)=162.736 E(VDW )=948.241 E(ELEC)=-17615.258 | | E(HARM)=0.000 E(CDIH)=2.564 E(NCS )=0.000 E(NOE )=44.411 | | 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 534250 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 534616 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-11739.451 E(kin)=1486.737 temperature=124.289 | | Etotal =-13226.188 grad(E)=17.924 E(BOND)=835.586 E(ANGL)=543.978 | | E(DIHE)=2014.085 E(IMPR)=136.510 E(VDW )=935.177 E(ELEC)=-17729.180 | | E(HARM)=0.000 E(CDIH)=2.535 E(NCS )=0.000 E(NOE )=35.122 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11625.194 E(kin)=1533.451 temperature=128.195 | | Etotal =-13158.645 grad(E)=18.200 E(BOND)=847.820 E(ANGL)=576.801 | | E(DIHE)=2010.644 E(IMPR)=138.676 E(VDW )=931.823 E(ELEC)=-17709.982 | | E(HARM)=0.000 E(CDIH)=4.213 E(NCS )=0.000 E(NOE )=41.360 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=102.124 E(kin)=26.048 temperature=2.178 | | Etotal =85.339 grad(E)=0.414 E(BOND)=16.492 E(ANGL)=21.931 | | E(DIHE)=5.697 E(IMPR)=7.549 E(VDW )=8.979 E(ELEC)=42.691 | | E(HARM)=0.000 E(CDIH)=1.372 E(NCS )=0.000 E(NOE )=5.438 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 535209 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 535760 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-11820.534 E(kin)=1517.412 temperature=126.854 | | Etotal =-13337.945 grad(E)=17.382 E(BOND)=839.869 E(ANGL)=530.615 | | E(DIHE)=2014.210 E(IMPR)=125.213 E(VDW )=1051.618 E(ELEC)=-17941.176 | | E(HARM)=0.000 E(CDIH)=5.203 E(NCS )=0.000 E(NOE )=36.502 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11770.040 E(kin)=1505.814 temperature=125.884 | | Etotal =-13275.853 grad(E)=17.766 E(BOND)=831.655 E(ANGL)=553.750 | | E(DIHE)=2007.844 E(IMPR)=133.342 E(VDW )=995.664 E(ELEC)=-17844.579 | | E(HARM)=0.000 E(CDIH)=4.105 E(NCS )=0.000 E(NOE )=42.366 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=25.221 E(kin)=11.663 temperature=0.975 | | Etotal =31.399 grad(E)=0.255 E(BOND)=10.899 E(ANGL)=14.504 | | E(DIHE)=3.377 E(IMPR)=6.649 E(VDW )=45.915 E(ELEC)=67.192 | | E(HARM)=0.000 E(CDIH)=1.262 E(NCS )=0.000 E(NOE )=2.829 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-11697.617 E(kin)=1519.632 temperature=127.039 | | Etotal =-13217.249 grad(E)=17.983 E(BOND)=839.737 E(ANGL)=565.276 | | E(DIHE)=2009.244 E(IMPR)=136.009 E(VDW )=963.743 E(ELEC)=-17777.280 | | E(HARM)=0.000 E(CDIH)=4.159 E(NCS )=0.000 E(NOE )=41.863 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=103.816 E(kin)=24.459 temperature=2.045 | | Etotal =86.999 grad(E)=0.406 E(BOND)=16.147 E(ANGL)=21.874 | | E(DIHE)=4.887 E(IMPR)=7.597 E(VDW )=45.971 E(ELEC)=87.737 | | E(HARM)=0.000 E(CDIH)=1.319 E(NCS )=0.000 E(NOE )=4.364 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 536174 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 536695 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-11822.462 E(kin)=1517.624 temperature=126.872 | | Etotal =-13340.086 grad(E)=17.343 E(BOND)=841.866 E(ANGL)=528.698 | | E(DIHE)=2007.520 E(IMPR)=146.230 E(VDW )=1054.231 E(ELEC)=-17967.783 | | E(HARM)=0.000 E(CDIH)=4.725 E(NCS )=0.000 E(NOE )=44.426 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11823.962 E(kin)=1495.308 temperature=125.006 | | Etotal =-13319.270 grad(E)=17.614 E(BOND)=830.732 E(ANGL)=551.189 | | E(DIHE)=2009.115 E(IMPR)=131.117 E(VDW )=1061.376 E(ELEC)=-17950.179 | | E(HARM)=0.000 E(CDIH)=4.443 E(NCS )=0.000 E(NOE )=42.937 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=5.836 E(kin)=12.561 temperature=1.050 | | Etotal =13.525 grad(E)=0.224 E(BOND)=9.991 E(ANGL)=12.555 | | E(DIHE)=4.913 E(IMPR)=8.402 E(VDW )=11.145 E(ELEC)=20.102 | | E(HARM)=0.000 E(CDIH)=1.278 E(NCS )=0.000 E(NOE )=2.893 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-11739.732 E(kin)=1511.524 temperature=126.362 | | Etotal =-13251.256 grad(E)=17.860 E(BOND)=836.735 E(ANGL)=560.580 | | E(DIHE)=2009.201 E(IMPR)=134.378 E(VDW )=996.287 E(ELEC)=-17834.913 | | E(HARM)=0.000 E(CDIH)=4.254 E(NCS )=0.000 E(NOE )=42.221 | | 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 150 steps ----------------------- | E(kin)+E(total)=103.653 E(kin)=24.143 temperature=2.018 | | Etotal =86.138 grad(E)=0.396 E(BOND)=15.004 E(ANGL)=20.387 | | E(DIHE)=4.896 E(IMPR)=8.205 E(VDW )=59.737 E(ELEC)=109.131 | | E(HARM)=0.000 E(CDIH)=1.313 E(NCS )=0.000 E(NOE )=3.967 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 537369 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 537887 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-11822.559 E(kin)=1488.126 temperature=124.406 | | Etotal =-13310.685 grad(E)=17.672 E(BOND)=843.559 E(ANGL)=553.299 | | E(DIHE)=2018.004 E(IMPR)=136.140 E(VDW )=1086.934 E(ELEC)=-17986.666 | | E(HARM)=0.000 E(CDIH)=3.172 E(NCS )=0.000 E(NOE )=34.875 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11833.090 E(kin)=1494.832 temperature=124.966 | | Etotal =-13327.922 grad(E)=17.568 E(BOND)=827.674 E(ANGL)=549.029 | | E(DIHE)=2010.902 E(IMPR)=136.332 E(VDW )=1068.570 E(ELEC)=-17966.901 | | E(HARM)=0.000 E(CDIH)=4.456 E(NCS )=0.000 E(NOE )=42.015 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=6.715 E(kin)=13.500 temperature=1.129 | | Etotal =15.456 grad(E)=0.273 E(BOND)=12.531 E(ANGL)=11.161 | | E(DIHE)=5.376 E(IMPR)=5.970 E(VDW )=10.964 E(ELEC)=14.546 | | E(HARM)=0.000 E(CDIH)=1.028 E(NCS )=0.000 E(NOE )=3.631 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-11763.072 E(kin)=1507.351 temperature=126.013 | | Etotal =-13270.423 grad(E)=17.787 E(BOND)=834.470 E(ANGL)=557.692 | | E(DIHE)=2009.626 E(IMPR)=134.867 E(VDW )=1014.358 E(ELEC)=-17867.910 | | E(HARM)=0.000 E(CDIH)=4.304 E(NCS )=0.000 E(NOE )=42.169 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=98.506 E(kin)=23.130 temperature=1.934 | | Etotal =82.016 grad(E)=0.390 E(BOND)=14.949 E(ANGL)=19.180 | | E(DIHE)=5.074 E(IMPR)=7.754 E(VDW )=60.713 E(ELEC)=110.686 | | E(HARM)=0.000 E(CDIH)=1.251 E(NCS )=0.000 E(NOE )=3.887 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 18.22770 -14.26415 -4.20499 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 4013 SELRPN: 695 atoms have been selected out of 4013 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 4013 SELRPN: 695 atoms have been selected out of 4013 SELRPN: 695 atoms have been selected out of 4013 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4013 atoms have been selected out of 4013 SELRPN: 4013 atoms have been selected out of 4013 SELRPN: 4013 atoms have been selected out of 4013 SELRPN: 4013 atoms have been selected out of 4013 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 4013 SELRPN: 7 atoms have been selected out of 4013 SELRPN: 7 atoms have been selected out of 4013 SELRPN: 7 atoms have been selected out of 4013 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 4013 SELRPN: 8 atoms have been selected out of 4013 SELRPN: 8 atoms have been selected out of 4013 SELRPN: 8 atoms have been selected out of 4013 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 4013 SELRPN: 10 atoms have been selected out of 4013 SELRPN: 10 atoms have been selected out of 4013 SELRPN: 10 atoms have been selected out of 4013 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 4013 SELRPN: 3 atoms have been selected out of 4013 SELRPN: 3 atoms have been selected out of 4013 SELRPN: 3 atoms have been selected out of 4013 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 81 atoms have been selected out of 4013 SELRPN: 90 atoms have been selected out of 4013 SELRPN: 90 atoms have been selected out of 4013 SELRPN: 81 atoms have been selected out of 4013 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 89 atoms have been selected out of 4013 SELRPN: 90 atoms have been selected out of 4013 SELRPN: 90 atoms have been selected out of 4013 SELRPN: 90 atoms have been selected out of 4013 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 87 atoms have been selected out of 4013 SELRPN: 90 atoms have been selected out of 4013 SELRPN: 90 atoms have been selected out of 4013 SELRPN: 90 atoms have been selected out of 4013 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 90 atoms have been selected out of 4013 SELRPN: 90 atoms have been selected out of 4013 SELRPN: 90 atoms have been selected out of 4013 SELRPN: 90 atoms have been selected out of 4013 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 21 atoms have been selected out of 4013 SELRPN: 90 atoms have been selected out of 4013 SELRPN: 90 atoms have been selected out of 4013 SELRPN: 90 atoms have been selected out of 4013 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4013 atoms have been selected out of 4013 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4013 atoms have been selected out of 4013 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4013 atoms have been selected out of 4013 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= 12039 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 18.22770 -14.26415 -4.20499 velocity [A/ps] : 0.02084 0.00761 -0.00838 ang. mom. [amu A/ps] : -71242.69370 -80523.43669 55166.37948 kin. ener. [Kcal/mol] : 0.13487 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 18.22770 -14.26415 -4.20499 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)=-12095.775 E(kin)=1195.095 temperature=99.908 | | Etotal =-13290.870 grad(E)=17.791 E(BOND)=843.559 E(ANGL)=573.114 | | E(DIHE)=2018.004 E(IMPR)=136.140 E(VDW )=1086.934 E(ELEC)=-17986.666 | | E(HARM)=0.000 E(CDIH)=3.172 E(NCS )=0.000 E(NOE )=34.875 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 537972 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-12420.945 E(kin)=1213.859 temperature=101.477 | | Etotal =-13634.803 grad(E)=15.964 E(BOND)=772.006 E(ANGL)=464.976 | | E(DIHE)=2015.538 E(IMPR)=120.512 E(VDW )=1075.519 E(ELEC)=-18130.411 | | E(HARM)=0.000 E(CDIH)=4.273 E(NCS )=0.000 E(NOE )=42.783 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12304.700 E(kin)=1236.080 temperature=103.335 | | Etotal =-13540.780 grad(E)=16.379 E(BOND)=778.828 E(ANGL)=496.436 | | E(DIHE)=2014.741 E(IMPR)=127.337 E(VDW )=1047.181 E(ELEC)=-18050.044 | | E(HARM)=0.000 E(CDIH)=3.917 E(NCS )=0.000 E(NOE )=40.824 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=102.875 E(kin)=25.057 temperature=2.095 | | Etotal =85.270 grad(E)=0.448 E(BOND)=20.029 E(ANGL)=20.119 | | E(DIHE)=2.372 E(IMPR)=3.997 E(VDW )=19.868 E(ELEC)=52.700 | | E(HARM)=0.000 E(CDIH)=0.483 E(NCS )=0.000 E(NOE )=3.776 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 538122 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 538331 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-12501.688 E(kin)=1196.363 temperature=100.014 | | Etotal =-13698.051 grad(E)=15.496 E(BOND)=753.640 E(ANGL)=467.172 | | E(DIHE)=2008.462 E(IMPR)=112.873 E(VDW )=1161.016 E(ELEC)=-18244.110 | | E(HARM)=0.000 E(CDIH)=4.277 E(NCS )=0.000 E(NOE )=38.619 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12461.472 E(kin)=1205.244 temperature=100.757 | | Etotal =-13666.716 grad(E)=15.892 E(BOND)=760.227 E(ANGL)=476.469 | | E(DIHE)=2009.587 E(IMPR)=122.613 E(VDW )=1110.965 E(ELEC)=-18191.598 | | E(HARM)=0.000 E(CDIH)=4.466 E(NCS )=0.000 E(NOE )=40.554 | | 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 50 steps ----------------------- | E(kin)+E(total)=26.301 E(kin)=10.842 temperature=0.906 | | Etotal =28.059 grad(E)=0.216 E(BOND)=15.034 E(ANGL)=10.143 | | E(DIHE)=3.306 E(IMPR)=5.191 E(VDW )=22.532 E(ELEC)=43.172 | | E(HARM)=0.000 E(CDIH)=1.082 E(NCS )=0.000 E(NOE )=2.662 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-12383.086 E(kin)=1220.662 temperature=102.046 | | Etotal =-13603.748 grad(E)=16.135 E(BOND)=769.528 E(ANGL)=486.452 | | E(DIHE)=2012.164 E(IMPR)=124.975 E(VDW )=1079.073 E(ELEC)=-18120.821 | | E(HARM)=0.000 E(CDIH)=4.192 E(NCS )=0.000 E(NOE )=40.689 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=108.544 E(kin)=24.706 temperature=2.065 | | Etotal =89.410 grad(E)=0.428 E(BOND)=20.002 E(ANGL)=18.802 | | E(DIHE)=3.862 E(IMPR)=5.200 E(VDW )=38.319 E(ELEC)=85.615 | | E(HARM)=0.000 E(CDIH)=0.881 E(NCS )=0.000 E(NOE )=3.269 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 538707 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 538767 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-12496.653 E(kin)=1198.614 temperature=100.203 | | Etotal =-13695.266 grad(E)=15.744 E(BOND)=761.740 E(ANGL)=469.275 | | E(DIHE)=2003.493 E(IMPR)=120.486 E(VDW )=1121.419 E(ELEC)=-18210.282 | | E(HARM)=0.000 E(CDIH)=2.390 E(NCS )=0.000 E(NOE )=36.211 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12500.473 E(kin)=1195.995 temperature=99.984 | | Etotal =-13696.468 grad(E)=15.771 E(BOND)=759.656 E(ANGL)=470.937 | | E(DIHE)=2004.669 E(IMPR)=119.121 E(VDW )=1131.959 E(ELEC)=-18228.932 | | E(HARM)=0.000 E(CDIH)=3.846 E(NCS )=0.000 E(NOE )=42.277 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=3.184 E(kin)=9.381 temperature=0.784 | | Etotal =9.831 grad(E)=0.188 E(BOND)=14.011 E(ANGL)=11.622 | | E(DIHE)=3.105 E(IMPR)=3.586 E(VDW )=16.356 E(ELEC)=21.840 | | E(HARM)=0.000 E(CDIH)=1.275 E(NCS )=0.000 E(NOE )=3.722 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-12422.215 E(kin)=1212.440 temperature=101.358 | | Etotal =-13634.655 grad(E)=16.014 E(BOND)=766.237 E(ANGL)=481.281 | | E(DIHE)=2009.666 E(IMPR)=123.024 E(VDW )=1096.702 E(ELEC)=-18156.858 | | E(HARM)=0.000 E(CDIH)=4.076 E(NCS )=0.000 E(NOE )=41.218 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=104.499 E(kin)=23.906 temperature=1.998 | | Etotal =85.277 grad(E)=0.404 E(BOND)=18.810 E(ANGL)=18.281 | | E(DIHE)=5.064 E(IMPR)=5.471 E(VDW )=41.105 E(ELEC)=87.424 | | E(HARM)=0.000 E(CDIH)=1.042 E(NCS )=0.000 E(NOE )=3.508 | | 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 539011 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 539306 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-12470.617 E(kin)=1179.378 temperature=98.595 | | Etotal =-13649.995 grad(E)=16.119 E(BOND)=776.293 E(ANGL)=504.267 | | E(DIHE)=2010.323 E(IMPR)=126.021 E(VDW )=1103.355 E(ELEC)=-18220.355 | | E(HARM)=0.000 E(CDIH)=3.480 E(NCS )=0.000 E(NOE )=46.623 | | 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)=-12483.983 E(kin)=1192.634 temperature=99.703 | | Etotal =-13676.617 grad(E)=15.830 E(BOND)=764.288 E(ANGL)=477.484 | | E(DIHE)=2005.207 E(IMPR)=123.271 E(VDW )=1096.414 E(ELEC)=-18186.486 | | E(HARM)=0.000 E(CDIH)=3.599 E(NCS )=0.000 E(NOE )=39.606 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=5.437 E(kin)=7.568 temperature=0.633 | | Etotal =9.256 grad(E)=0.118 E(BOND)=14.686 E(ANGL)=14.476 | | E(DIHE)=3.043 E(IMPR)=5.490 E(VDW )=20.083 E(ELEC)=23.774 | | E(HARM)=0.000 E(CDIH)=0.974 E(NCS )=0.000 E(NOE )=3.542 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-12437.657 E(kin)=1207.488 temperature=100.945 | | Etotal =-13645.145 grad(E)=15.968 E(BOND)=765.750 E(ANGL)=480.331 | | E(DIHE)=2008.551 E(IMPR)=123.086 E(VDW )=1096.630 E(ELEC)=-18164.265 | | E(HARM)=0.000 E(CDIH)=3.957 E(NCS )=0.000 E(NOE )=40.815 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=94.408 E(kin)=22.726 temperature=1.900 | | Etotal =76.195 grad(E)=0.364 E(BOND)=17.889 E(ANGL)=17.485 | | E(DIHE)=5.027 E(IMPR)=5.476 E(VDW )=36.987 E(ELEC)=77.705 | | E(HARM)=0.000 E(CDIH)=1.046 E(NCS )=0.000 E(NOE )=3.585 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 18.22770 -14.26415 -4.20499 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 4013 SELRPN: 695 atoms have been selected out of 4013 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 4013 SELRPN: 695 atoms have been selected out of 4013 SELRPN: 695 atoms have been selected out of 4013 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4013 atoms have been selected out of 4013 SELRPN: 4013 atoms have been selected out of 4013 SELRPN: 4013 atoms have been selected out of 4013 SELRPN: 4013 atoms have been selected out of 4013 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 4013 SELRPN: 7 atoms have been selected out of 4013 SELRPN: 7 atoms have been selected out of 4013 SELRPN: 7 atoms have been selected out of 4013 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 4013 SELRPN: 8 atoms have been selected out of 4013 SELRPN: 8 atoms have been selected out of 4013 SELRPN: 8 atoms have been selected out of 4013 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 4013 SELRPN: 10 atoms have been selected out of 4013 SELRPN: 10 atoms have been selected out of 4013 SELRPN: 10 atoms have been selected out of 4013 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 4013 SELRPN: 3 atoms have been selected out of 4013 SELRPN: 3 atoms have been selected out of 4013 SELRPN: 3 atoms have been selected out of 4013 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 81 atoms have been selected out of 4013 SELRPN: 90 atoms have been selected out of 4013 SELRPN: 90 atoms have been selected out of 4013 SELRPN: 81 atoms have been selected out of 4013 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 89 atoms have been selected out of 4013 SELRPN: 90 atoms have been selected out of 4013 SELRPN: 90 atoms have been selected out of 4013 SELRPN: 90 atoms have been selected out of 4013 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 87 atoms have been selected out of 4013 SELRPN: 90 atoms have been selected out of 4013 SELRPN: 90 atoms have been selected out of 4013 SELRPN: 90 atoms have been selected out of 4013 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 90 atoms have been selected out of 4013 SELRPN: 90 atoms have been selected out of 4013 SELRPN: 90 atoms have been selected out of 4013 SELRPN: 90 atoms have been selected out of 4013 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 21 atoms have been selected out of 4013 SELRPN: 90 atoms have been selected out of 4013 SELRPN: 90 atoms have been selected out of 4013 SELRPN: 90 atoms have been selected out of 4013 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4013 atoms have been selected out of 4013 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4013 atoms have been selected out of 4013 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4013 atoms have been selected out of 4013 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= 12039 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 18.22770 -14.26415 -4.20499 velocity [A/ps] : 0.02384 -0.00172 0.00597 ang. mom. [amu A/ps] : -80398.33750 -31908.78989 101336.63953 kin. ener. [Kcal/mol] : 0.14553 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 18.22770 -14.26415 -4.20499 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)=-12783.378 E(kin)=866.617 temperature=72.448 | | Etotal =-13649.995 grad(E)=16.119 E(BOND)=776.293 E(ANGL)=504.267 | | E(DIHE)=2010.323 E(IMPR)=126.021 E(VDW )=1103.355 E(ELEC)=-18220.355 | | E(HARM)=0.000 E(CDIH)=3.480 E(NCS )=0.000 E(NOE )=46.623 | | 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 539645 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-13083.966 E(kin)=902.149 temperature=75.419 | | Etotal =-13986.116 grad(E)=14.084 E(BOND)=694.243 E(ANGL)=418.098 | | E(DIHE)=2010.067 E(IMPR)=107.630 E(VDW )=1134.067 E(ELEC)=-18390.683 | | E(HARM)=0.000 E(CDIH)=2.671 E(NCS )=0.000 E(NOE )=37.792 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12970.442 E(kin)=934.204 temperature=78.098 | | Etotal =-13904.646 grad(E)=14.320 E(BOND)=702.562 E(ANGL)=430.282 | | E(DIHE)=2008.053 E(IMPR)=113.017 E(VDW )=1092.644 E(ELEC)=-18294.935 | | E(HARM)=0.000 E(CDIH)=3.613 E(NCS )=0.000 E(NOE )=40.119 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=97.481 E(kin)=23.062 temperature=1.928 | | Etotal =83.452 grad(E)=0.488 E(BOND)=16.595 E(ANGL)=23.294 | | E(DIHE)=2.322 E(IMPR)=6.869 E(VDW )=19.267 E(ELEC)=59.569 | | E(HARM)=0.000 E(CDIH)=0.743 E(NCS )=0.000 E(NOE )=2.707 | | 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 540269 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 540660 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-13124.670 E(kin)=899.180 temperature=75.170 | | Etotal =-14023.850 grad(E)=13.568 E(BOND)=685.702 E(ANGL)=402.567 | | E(DIHE)=2004.703 E(IMPR)=105.236 E(VDW )=1213.279 E(ELEC)=-18474.386 | | E(HARM)=0.000 E(CDIH)=3.099 E(NCS )=0.000 E(NOE )=35.949 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13107.200 E(kin)=901.699 temperature=75.381 | | Etotal =-14008.899 grad(E)=13.839 E(BOND)=693.956 E(ANGL)=412.783 | | E(DIHE)=2005.210 E(IMPR)=105.464 E(VDW )=1171.458 E(ELEC)=-18441.720 | | E(HARM)=0.000 E(CDIH)=3.984 E(NCS )=0.000 E(NOE )=39.967 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=12.610 E(kin)=9.609 temperature=0.803 | | Etotal =15.058 grad(E)=0.241 E(BOND)=11.994 E(ANGL)=9.837 | | E(DIHE)=3.154 E(IMPR)=3.710 E(VDW )=29.241 E(ELEC)=36.448 | | E(HARM)=0.000 E(CDIH)=0.996 E(NCS )=0.000 E(NOE )=2.849 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-13038.821 E(kin)=917.952 temperature=76.740 | | Etotal =-13956.772 grad(E)=14.079 E(BOND)=698.259 E(ANGL)=421.532 | | E(DIHE)=2006.631 E(IMPR)=109.240 E(VDW )=1132.051 E(ELEC)=-18368.328 | | E(HARM)=0.000 E(CDIH)=3.798 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=97.501 E(kin)=24.005 temperature=2.007 | | Etotal =79.452 grad(E)=0.454 E(BOND)=15.104 E(ANGL)=19.906 | | E(DIHE)=3.113 E(IMPR)=6.689 E(VDW )=46.541 E(ELEC)=88.459 | | E(HARM)=0.000 E(CDIH)=0.898 E(NCS )=0.000 E(NOE )=2.780 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 541027 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-13139.788 E(kin)=910.549 temperature=76.121 | | Etotal =-14050.337 grad(E)=13.546 E(BOND)=690.742 E(ANGL)=400.066 | | E(DIHE)=2005.238 E(IMPR)=109.017 E(VDW )=1169.510 E(ELEC)=-18467.419 | | E(HARM)=0.000 E(CDIH)=3.853 E(NCS )=0.000 E(NOE )=38.657 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13133.764 E(kin)=899.275 temperature=75.178 | | Etotal =-14033.040 grad(E)=13.743 E(BOND)=689.028 E(ANGL)=406.104 | | E(DIHE)=2006.281 E(IMPR)=109.347 E(VDW )=1196.085 E(ELEC)=-18483.610 | | E(HARM)=0.000 E(CDIH)=3.821 E(NCS )=0.000 E(NOE )=39.905 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=5.523 E(kin)=6.650 temperature=0.556 | | Etotal =8.151 grad(E)=0.164 E(BOND)=10.409 E(ANGL)=8.561 | | E(DIHE)=2.974 E(IMPR)=3.999 E(VDW )=11.890 E(ELEC)=14.897 | | E(HARM)=0.000 E(CDIH)=0.923 E(NCS )=0.000 E(NOE )=2.203 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-13070.469 E(kin)=911.726 temperature=76.219 | | Etotal =-13982.195 grad(E)=13.967 E(BOND)=695.182 E(ANGL)=416.390 | | E(DIHE)=2006.514 E(IMPR)=109.276 E(VDW )=1153.396 E(ELEC)=-18406.755 | | E(HARM)=0.000 E(CDIH)=3.806 E(NCS )=0.000 E(NOE )=39.997 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=91.384 E(kin)=21.827 temperature=1.825 | | Etotal =74.318 grad(E)=0.414 E(BOND)=14.393 E(ANGL)=18.479 | | E(DIHE)=3.072 E(IMPR)=5.929 E(VDW )=49.014 E(ELEC)=90.796 | | E(HARM)=0.000 E(CDIH)=0.906 E(NCS )=0.000 E(NOE )=2.603 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 541176 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 541561 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-13121.191 E(kin)=890.953 temperature=74.483 | | Etotal =-14012.144 grad(E)=13.774 E(BOND)=696.727 E(ANGL)=427.185 | | E(DIHE)=2005.868 E(IMPR)=116.388 E(VDW )=1147.353 E(ELEC)=-18443.806 | | E(HARM)=0.000 E(CDIH)=2.736 E(NCS )=0.000 E(NOE )=35.403 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13131.309 E(kin)=894.472 temperature=74.777 | | Etotal =-14025.781 grad(E)=13.745 E(BOND)=686.240 E(ANGL)=415.296 | | E(DIHE)=2006.728 E(IMPR)=114.465 E(VDW )=1153.048 E(ELEC)=-18440.877 | | E(HARM)=0.000 E(CDIH)=3.864 E(NCS )=0.000 E(NOE )=35.455 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=5.731 E(kin)=7.342 temperature=0.614 | | Etotal =8.987 grad(E)=0.103 E(BOND)=9.257 E(ANGL)=8.332 | | E(DIHE)=2.277 E(IMPR)=2.823 E(VDW )=18.191 E(ELEC)=27.049 | | E(HARM)=0.000 E(CDIH)=0.755 E(NCS )=0.000 E(NOE )=1.006 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-13085.679 E(kin)=907.413 temperature=75.859 | | Etotal =-13993.091 grad(E)=13.912 E(BOND)=692.947 E(ANGL)=416.116 | | E(DIHE)=2006.568 E(IMPR)=110.573 E(VDW )=1153.309 E(ELEC)=-18415.286 | | E(HARM)=0.000 E(CDIH)=3.821 E(NCS )=0.000 E(NOE )=38.861 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=83.459 E(kin)=20.654 temperature=1.727 | | Etotal =67.222 grad(E)=0.375 E(BOND)=13.848 E(ANGL)=16.544 | | E(DIHE)=2.895 E(IMPR)=5.780 E(VDW )=43.411 E(ELEC)=81.143 | | E(HARM)=0.000 E(CDIH)=0.871 E(NCS )=0.000 E(NOE )=3.033 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 18.22770 -14.26415 -4.20499 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 4013 SELRPN: 695 atoms have been selected out of 4013 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 4013 SELRPN: 695 atoms have been selected out of 4013 SELRPN: 695 atoms have been selected out of 4013 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4013 atoms have been selected out of 4013 SELRPN: 4013 atoms have been selected out of 4013 SELRPN: 4013 atoms have been selected out of 4013 SELRPN: 4013 atoms have been selected out of 4013 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 4013 SELRPN: 7 atoms have been selected out of 4013 SELRPN: 7 atoms have been selected out of 4013 SELRPN: 7 atoms have been selected out of 4013 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 4013 SELRPN: 8 atoms have been selected out of 4013 SELRPN: 8 atoms have been selected out of 4013 SELRPN: 8 atoms have been selected out of 4013 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 4013 SELRPN: 10 atoms have been selected out of 4013 SELRPN: 10 atoms have been selected out of 4013 SELRPN: 10 atoms have been selected out of 4013 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 4013 SELRPN: 3 atoms have been selected out of 4013 SELRPN: 3 atoms have been selected out of 4013 SELRPN: 3 atoms have been selected out of 4013 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 81 atoms have been selected out of 4013 SELRPN: 90 atoms have been selected out of 4013 SELRPN: 90 atoms have been selected out of 4013 SELRPN: 81 atoms have been selected out of 4013 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 89 atoms have been selected out of 4013 SELRPN: 90 atoms have been selected out of 4013 SELRPN: 90 atoms have been selected out of 4013 SELRPN: 90 atoms have been selected out of 4013 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 87 atoms have been selected out of 4013 SELRPN: 90 atoms have been selected out of 4013 SELRPN: 90 atoms have been selected out of 4013 SELRPN: 90 atoms have been selected out of 4013 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 90 atoms have been selected out of 4013 SELRPN: 90 atoms have been selected out of 4013 SELRPN: 90 atoms have been selected out of 4013 SELRPN: 90 atoms have been selected out of 4013 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 21 atoms have been selected out of 4013 SELRPN: 90 atoms have been selected out of 4013 SELRPN: 90 atoms have been selected out of 4013 SELRPN: 90 atoms have been selected out of 4013 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4013 atoms have been selected out of 4013 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4013 atoms have been selected out of 4013 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4013 atoms have been selected out of 4013 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= 12039 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 18.22770 -14.26415 -4.20499 velocity [A/ps] : 0.00459 0.00952 -0.00334 ang. mom. [amu A/ps] : 53961.13172 -60424.42628 61375.72872 kin. ener. [Kcal/mol] : 0.02946 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 18.22770 -14.26415 -4.20499 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)=-13411.475 E(kin)=600.669 temperature=50.215 | | Etotal =-14012.144 grad(E)=13.774 E(BOND)=696.727 E(ANGL)=427.185 | | E(DIHE)=2005.868 E(IMPR)=116.388 E(VDW )=1147.353 E(ELEC)=-18443.806 | | E(HARM)=0.000 E(CDIH)=2.736 E(NCS )=0.000 E(NOE )=35.403 | | 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 541690 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-13743.171 E(kin)=614.641 temperature=51.383 | | Etotal =-14357.812 grad(E)=11.127 E(BOND)=629.524 E(ANGL)=347.727 | | E(DIHE)=1998.718 E(IMPR)=91.708 E(VDW )=1196.465 E(ELEC)=-18664.981 | | E(HARM)=0.000 E(CDIH)=3.339 E(NCS )=0.000 E(NOE )=39.688 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13618.937 E(kin)=638.545 temperature=53.382 | | Etotal =-14257.482 grad(E)=11.755 E(BOND)=626.522 E(ANGL)=363.580 | | E(DIHE)=2002.725 E(IMPR)=102.402 E(VDW )=1148.501 E(ELEC)=-18541.276 | | E(HARM)=0.000 E(CDIH)=3.742 E(NCS )=0.000 E(NOE )=36.322 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=100.936 E(kin)=21.662 temperature=1.811 | | Etotal =84.311 grad(E)=0.549 E(BOND)=16.355 E(ANGL)=15.924 | | E(DIHE)=2.520 E(IMPR)=5.097 E(VDW )=19.367 E(ELEC)=70.620 | | E(HARM)=0.000 E(CDIH)=0.632 E(NCS )=0.000 E(NOE )=1.549 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 542134 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-13775.258 E(kin)=600.867 temperature=50.232 | | Etotal =-14376.125 grad(E)=10.894 E(BOND)=623.677 E(ANGL)=333.597 | | E(DIHE)=2004.266 E(IMPR)=89.031 E(VDW )=1265.304 E(ELEC)=-18731.115 | | E(HARM)=0.000 E(CDIH)=3.190 E(NCS )=0.000 E(NOE )=35.925 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13764.023 E(kin)=601.573 temperature=50.291 | | Etotal =-14365.596 grad(E)=11.126 E(BOND)=617.905 E(ANGL)=342.065 | | E(DIHE)=2003.842 E(IMPR)=89.736 E(VDW )=1247.007 E(ELEC)=-18707.043 | | E(HARM)=0.000 E(CDIH)=3.440 E(NCS )=0.000 E(NOE )=37.453 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=8.352 E(kin)=8.529 temperature=0.713 | | Etotal =10.975 grad(E)=0.279 E(BOND)=15.504 E(ANGL)=8.736 | | E(DIHE)=3.573 E(IMPR)=2.868 E(VDW )=23.088 E(ELEC)=30.115 | | E(HARM)=0.000 E(CDIH)=0.699 E(NCS )=0.000 E(NOE )=1.516 | | 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)=-13691.480 E(kin)=620.059 temperature=51.836 | | Etotal =-14311.539 grad(E)=11.441 E(BOND)=622.213 E(ANGL)=352.823 | | E(DIHE)=2003.284 E(IMPR)=96.069 E(VDW )=1197.754 E(ELEC)=-18624.160 | | E(HARM)=0.000 E(CDIH)=3.591 E(NCS )=0.000 E(NOE )=36.888 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=101.938 E(kin)=24.753 temperature=2.069 | | Etotal =80.849 grad(E)=0.537 E(BOND)=16.508 E(ANGL)=16.754 | | E(DIHE)=3.142 E(IMPR)=7.564 E(VDW )=53.665 E(ELEC)=99.079 | | E(HARM)=0.000 E(CDIH)=0.683 E(NCS )=0.000 E(NOE )=1.634 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 542162 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-13777.846 E(kin)=607.686 temperature=50.802 | | Etotal =-14385.532 grad(E)=10.977 E(BOND)=627.876 E(ANGL)=334.118 | | E(DIHE)=2003.790 E(IMPR)=88.609 E(VDW )=1205.167 E(ELEC)=-18687.803 | | E(HARM)=0.000 E(CDIH)=2.972 E(NCS )=0.000 E(NOE )=39.739 | | 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)=-13779.386 E(kin)=598.722 temperature=50.052 | | Etotal =-14378.108 grad(E)=11.059 E(BOND)=616.645 E(ANGL)=338.665 | | E(DIHE)=2003.790 E(IMPR)=90.566 E(VDW )=1238.274 E(ELEC)=-18706.841 | | E(HARM)=0.000 E(CDIH)=3.482 E(NCS )=0.000 E(NOE )=37.311 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=4.189 E(kin)=6.795 temperature=0.568 | | Etotal =7.684 grad(E)=0.186 E(BOND)=12.562 E(ANGL)=6.579 | | E(DIHE)=1.556 E(IMPR)=2.101 E(VDW )=19.116 E(ELEC)=21.515 | | E(HARM)=0.000 E(CDIH)=0.734 E(NCS )=0.000 E(NOE )=1.248 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-13720.782 E(kin)=612.947 temperature=51.242 | | Etotal =-14333.729 grad(E)=11.313 E(BOND)=620.357 E(ANGL)=348.103 | | E(DIHE)=2003.452 E(IMPR)=94.235 E(VDW )=1211.261 E(ELEC)=-18651.720 | | E(HARM)=0.000 E(CDIH)=3.554 E(NCS )=0.000 E(NOE )=37.029 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=93.009 E(kin)=22.914 temperature=1.916 | | Etotal =73.227 grad(E)=0.486 E(BOND)=15.529 E(ANGL)=15.687 | | E(DIHE)=2.728 E(IMPR)=6.807 E(VDW )=49.057 E(ELEC)=90.653 | | E(HARM)=0.000 E(CDIH)=0.702 E(NCS )=0.000 E(NOE )=1.529 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 542452 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-13758.962 E(kin)=587.571 temperature=49.120 | | Etotal =-14346.533 grad(E)=11.246 E(BOND)=638.610 E(ANGL)=353.452 | | E(DIHE)=2002.516 E(IMPR)=96.481 E(VDW )=1200.531 E(ELEC)=-18677.417 | | E(HARM)=0.000 E(CDIH)=3.125 E(NCS )=0.000 E(NOE )=36.169 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13772.786 E(kin)=595.326 temperature=49.769 | | Etotal =-14368.112 grad(E)=11.083 E(BOND)=616.081 E(ANGL)=345.290 | | E(DIHE)=2002.261 E(IMPR)=91.784 E(VDW )=1182.378 E(ELEC)=-18646.532 | | E(HARM)=0.000 E(CDIH)=3.435 E(NCS )=0.000 E(NOE )=37.190 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=7.174 E(kin)=4.938 temperature=0.413 | | Etotal =9.923 grad(E)=0.144 E(BOND)=14.935 E(ANGL)=6.574 | | E(DIHE)=2.329 E(IMPR)=3.536 E(VDW )=12.239 E(ELEC)=22.643 | | E(HARM)=0.000 E(CDIH)=0.572 E(NCS )=0.000 E(NOE )=1.815 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-13733.783 E(kin)=608.541 temperature=50.873 | | Etotal =-14342.324 grad(E)=11.256 E(BOND)=619.288 E(ANGL)=347.400 | | E(DIHE)=2003.154 E(IMPR)=93.622 E(VDW )=1204.040 E(ELEC)=-18650.423 | | E(HARM)=0.000 E(CDIH)=3.525 E(NCS )=0.000 E(NOE )=37.069 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=83.713 E(kin)=21.403 temperature=1.789 | | Etotal =65.329 grad(E)=0.438 E(BOND)=15.494 E(ANGL)=14.031 | | E(DIHE)=2.684 E(IMPR)=6.246 E(VDW )=44.708 E(ELEC)=79.352 | | E(HARM)=0.000 E(CDIH)=0.674 E(NCS )=0.000 E(NOE )=1.607 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 18.22770 -14.26415 -4.20499 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 4013 SELRPN: 695 atoms have been selected out of 4013 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 4013 SELRPN: 695 atoms have been selected out of 4013 SELRPN: 695 atoms have been selected out of 4013 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4013 atoms have been selected out of 4013 SELRPN: 4013 atoms have been selected out of 4013 SELRPN: 4013 atoms have been selected out of 4013 SELRPN: 4013 atoms have been selected out of 4013 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 4013 SELRPN: 7 atoms have been selected out of 4013 SELRPN: 7 atoms have been selected out of 4013 SELRPN: 7 atoms have been selected out of 4013 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 4013 SELRPN: 8 atoms have been selected out of 4013 SELRPN: 8 atoms have been selected out of 4013 SELRPN: 8 atoms have been selected out of 4013 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 4013 SELRPN: 10 atoms have been selected out of 4013 SELRPN: 10 atoms have been selected out of 4013 SELRPN: 10 atoms have been selected out of 4013 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 4013 SELRPN: 3 atoms have been selected out of 4013 SELRPN: 3 atoms have been selected out of 4013 SELRPN: 3 atoms have been selected out of 4013 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 81 atoms have been selected out of 4013 SELRPN: 90 atoms have been selected out of 4013 SELRPN: 90 atoms have been selected out of 4013 SELRPN: 81 atoms have been selected out of 4013 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 89 atoms have been selected out of 4013 SELRPN: 90 atoms have been selected out of 4013 SELRPN: 90 atoms have been selected out of 4013 SELRPN: 90 atoms have been selected out of 4013 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 87 atoms have been selected out of 4013 SELRPN: 90 atoms have been selected out of 4013 SELRPN: 90 atoms have been selected out of 4013 SELRPN: 90 atoms have been selected out of 4013 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 90 atoms have been selected out of 4013 SELRPN: 90 atoms have been selected out of 4013 SELRPN: 90 atoms have been selected out of 4013 SELRPN: 90 atoms have been selected out of 4013 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 21 atoms have been selected out of 4013 SELRPN: 90 atoms have been selected out of 4013 SELRPN: 90 atoms have been selected out of 4013 SELRPN: 90 atoms have been selected out of 4013 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4013 atoms have been selected out of 4013 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4013 atoms have been selected out of 4013 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4013 atoms have been selected out of 4013 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= 12039 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 18.22770 -14.26415 -4.20499 velocity [A/ps] : 0.01340 -0.01104 0.00108 ang. mom. [amu A/ps] : 55180.51648 16810.94651 -47622.32216 kin. ener. [Kcal/mol] : 0.07256 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 18.22770 -14.26415 -4.20499 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)=-14041.230 E(kin)=305.303 temperature=25.523 | | Etotal =-14346.533 grad(E)=11.246 E(BOND)=638.610 E(ANGL)=353.452 | | E(DIHE)=2002.516 E(IMPR)=96.481 E(VDW )=1200.531 E(ELEC)=-18677.417 | | E(HARM)=0.000 E(CDIH)=3.125 E(NCS )=0.000 E(NOE )=36.169 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 542705 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-14373.666 E(kin)=314.774 temperature=26.315 | | Etotal =-14688.440 grad(E)=7.771 E(BOND)=558.640 E(ANGL)=274.050 | | E(DIHE)=2001.271 E(IMPR)=78.756 E(VDW )=1203.920 E(ELEC)=-18843.156 | | E(HARM)=0.000 E(CDIH)=2.438 E(NCS )=0.000 E(NOE )=35.641 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14255.609 E(kin)=339.545 temperature=28.386 | | Etotal =-14595.153 grad(E)=8.511 E(BOND)=556.279 E(ANGL)=293.704 | | E(DIHE)=2000.822 E(IMPR)=82.496 E(VDW )=1179.441 E(ELEC)=-18746.903 | | E(HARM)=0.000 E(CDIH)=3.329 E(NCS )=0.000 E(NOE )=35.679 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=98.819 E(kin)=23.302 temperature=1.948 | | Etotal =79.001 grad(E)=0.697 E(BOND)=19.013 E(ANGL)=15.241 | | E(DIHE)=1.856 E(IMPR)=4.614 E(VDW )=16.108 E(ELEC)=56.868 | | E(HARM)=0.000 E(CDIH)=0.433 E(NCS )=0.000 E(NOE )=1.000 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 542954 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-14414.815 E(kin)=303.047 temperature=25.334 | | Etotal =-14717.862 grad(E)=7.349 E(BOND)=558.394 E(ANGL)=267.206 | | E(DIHE)=1997.974 E(IMPR)=77.532 E(VDW )=1284.422 E(ELEC)=-18943.525 | | E(HARM)=0.000 E(CDIH)=3.250 E(NCS )=0.000 E(NOE )=36.885 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14400.163 E(kin)=303.677 temperature=25.387 | | Etotal =-14703.841 grad(E)=7.652 E(BOND)=542.481 E(ANGL)=272.313 | | E(DIHE)=1998.679 E(IMPR)=78.609 E(VDW )=1250.553 E(ELEC)=-18885.552 | | E(HARM)=0.000 E(CDIH)=3.305 E(NCS )=0.000 E(NOE )=35.772 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=10.850 E(kin)=5.609 temperature=0.469 | | Etotal =10.213 grad(E)=0.244 E(BOND)=13.542 E(ANGL)=4.650 | | E(DIHE)=1.629 E(IMPR)=1.437 E(VDW )=23.757 E(ELEC)=35.168 | | E(HARM)=0.000 E(CDIH)=0.477 E(NCS )=0.000 E(NOE )=0.553 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-14327.886 E(kin)=321.611 temperature=26.886 | | Etotal =-14649.497 grad(E)=8.081 E(BOND)=549.380 E(ANGL)=283.008 | | E(DIHE)=1999.750 E(IMPR)=80.553 E(VDW )=1214.997 E(ELEC)=-18816.228 | | E(HARM)=0.000 E(CDIH)=3.317 E(NCS )=0.000 E(NOE )=35.726 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=100.824 E(kin)=24.675 temperature=2.063 | | Etotal =78.268 grad(E)=0.676 E(BOND)=17.890 E(ANGL)=15.536 | | E(DIHE)=2.049 E(IMPR)=3.931 E(VDW )=40.941 E(ELEC)=83.912 | | E(HARM)=0.000 E(CDIH)=0.456 E(NCS )=0.000 E(NOE )=0.810 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 543453 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-14407.328 E(kin)=308.607 temperature=25.799 | | Etotal =-14715.935 grad(E)=7.486 E(BOND)=550.813 E(ANGL)=273.056 | | E(DIHE)=1998.102 E(IMPR)=76.031 E(VDW )=1290.246 E(ELEC)=-18941.277 | | E(HARM)=0.000 E(CDIH)=2.254 E(NCS )=0.000 E(NOE )=34.840 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14412.469 E(kin)=298.351 temperature=24.942 | | Etotal =-14710.820 grad(E)=7.584 E(BOND)=545.297 E(ANGL)=274.609 | | E(DIHE)=1998.130 E(IMPR)=77.485 E(VDW )=1297.514 E(ELEC)=-18943.135 | | E(HARM)=0.000 E(CDIH)=2.989 E(NCS )=0.000 E(NOE )=36.292 | | 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)=3.629 E(kin)=4.400 temperature=0.368 | | Etotal =5.702 grad(E)=0.176 E(BOND)=12.375 E(ANGL)=3.356 | | E(DIHE)=1.459 E(IMPR)=1.731 E(VDW )=5.496 E(ELEC)=13.834 | | E(HARM)=0.000 E(CDIH)=0.491 E(NCS )=0.000 E(NOE )=1.385 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-14356.080 E(kin)=313.858 temperature=26.238 | | Etotal =-14669.938 grad(E)=7.916 E(BOND)=548.019 E(ANGL)=280.208 | | E(DIHE)=1999.210 E(IMPR)=79.530 E(VDW )=1242.502 E(ELEC)=-18858.530 | | E(HARM)=0.000 E(CDIH)=3.208 E(NCS )=0.000 E(NOE )=35.914 | | 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)=91.495 E(kin)=23.078 temperature=1.929 | | Etotal =70.217 grad(E)=0.608 E(BOND)=16.374 E(ANGL)=13.429 | | E(DIHE)=2.023 E(IMPR)=3.660 E(VDW )=51.387 E(ELEC)=91.307 | | E(HARM)=0.000 E(CDIH)=0.493 E(NCS )=0.000 E(NOE )=1.071 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 543744 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 544153 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-14393.243 E(kin)=288.446 temperature=24.114 | | Etotal =-14681.689 grad(E)=7.995 E(BOND)=557.063 E(ANGL)=288.160 | | E(DIHE)=1999.279 E(IMPR)=83.520 E(VDW )=1222.363 E(ELEC)=-18869.677 | | E(HARM)=0.000 E(CDIH)=3.110 E(NCS )=0.000 E(NOE )=34.493 | | 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)=-14404.826 E(kin)=297.009 temperature=24.830 | | Etotal =-14701.835 grad(E)=7.631 E(BOND)=542.672 E(ANGL)=281.430 | | E(DIHE)=1997.564 E(IMPR)=80.747 E(VDW )=1249.154 E(ELEC)=-18892.362 | | E(HARM)=0.000 E(CDIH)=3.266 E(NCS )=0.000 E(NOE )=35.693 | | 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)=5.194 E(kin)=3.959 temperature=0.331 | | Etotal =7.674 grad(E)=0.153 E(BOND)=12.741 E(ANGL)=4.203 | | E(DIHE)=1.260 E(IMPR)=1.336 E(VDW )=23.782 E(ELEC)=28.467 | | E(HARM)=0.000 E(CDIH)=0.438 E(NCS )=0.000 E(NOE )=0.890 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-14368.267 E(kin)=309.646 temperature=25.886 | | Etotal =-14677.912 grad(E)=7.844 E(BOND)=546.682 E(ANGL)=280.514 | | E(DIHE)=1998.798 E(IMPR)=79.835 E(VDW )=1244.165 E(ELEC)=-18866.988 | | E(HARM)=0.000 E(CDIH)=3.222 E(NCS )=0.000 E(NOE )=35.859 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=82.041 E(kin)=21.368 temperature=1.786 | | Etotal =62.477 grad(E)=0.546 E(BOND)=15.717 E(ANGL)=11.830 | | E(DIHE)=1.993 E(IMPR)=3.282 E(VDW )=46.154 E(ELEC)=81.670 | | E(HARM)=0.000 E(CDIH)=0.480 E(NCS )=0.000 E(NOE )=1.033 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 18.22770 -14.26415 -4.20499 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= 12039 --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-14681.689 grad(E)=7.995 E(BOND)=557.063 E(ANGL)=288.160 | | E(DIHE)=1999.279 E(IMPR)=83.520 E(VDW )=1222.363 E(ELEC)=-18869.677 | | E(HARM)=0.000 E(CDIH)=3.110 E(NCS )=0.000 E(NOE )=34.493 | | 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= 2 ------ stepsize= 0.0000 ----------------------- | Etotal =-14689.512 grad(E)=7.652 E(BOND)=553.238 E(ANGL)=284.766 | | E(DIHE)=1999.218 E(IMPR)=82.857 E(VDW )=1222.222 E(ELEC)=-18869.381 | | E(HARM)=0.000 E(CDIH)=3.080 E(NCS )=0.000 E(NOE )=34.489 | | 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= 3 ------ stepsize= 0.0001 ----------------------- | Etotal =-14744.380 grad(E)=4.927 E(BOND)=524.882 E(ANGL)=261.654 | | E(DIHE)=1998.736 E(IMPR)=78.697 E(VDW )=1221.059 E(ELEC)=-18866.723 | | E(HARM)=0.000 E(CDIH)=2.858 E(NCS )=0.000 E(NOE )=34.456 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0001 ----------------------- | Etotal =-14774.301 grad(E)=4.408 E(BOND)=503.066 E(ANGL)=251.931 | | E(DIHE)=1998.252 E(IMPR)=78.456 E(VDW )=1219.727 E(ELEC)=-18862.847 | | E(HARM)=0.000 E(CDIH)=2.695 E(NCS )=0.000 E(NOE )=34.419 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0002 ----------------------- | Etotal =-14791.145 grad(E)=6.325 E(BOND)=485.156 E(ANGL)=245.338 | | E(DIHE)=1997.586 E(IMPR)=86.453 E(VDW )=1218.086 E(ELEC)=-18860.861 | | E(HARM)=0.000 E(CDIH)=2.836 E(NCS )=0.000 E(NOE )=34.260 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= -0.0001 ----------------------- | Etotal =-14794.382 grad(E)=4.338 E(BOND)=488.833 E(ANGL)=246.804 | | E(DIHE)=1997.749 E(IMPR)=78.053 E(VDW )=1218.522 E(ELEC)=-18861.432 | | E(HARM)=0.000 E(CDIH)=2.787 E(NCS )=0.000 E(NOE )=34.303 | | 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= 7 ------ stepsize= 0.0002 ----------------------- | Etotal =-14818.547 grad(E)=2.236 E(BOND)=477.982 E(ANGL)=240.050 | | E(DIHE)=1997.765 E(IMPR)=72.742 E(VDW )=1216.805 E(ELEC)=-18861.010 | | E(HARM)=0.000 E(CDIH)=2.970 E(NCS )=0.000 E(NOE )=34.149 | | 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= 8 ------ stepsize= 0.0001 ----------------------- | Etotal =-14820.058 grad(E)=2.603 E(BOND)=477.304 E(ANGL)=239.144 | | E(DIHE)=1997.793 E(IMPR)=73.098 E(VDW )=1216.322 E(ELEC)=-18860.877 | | E(HARM)=0.000 E(CDIH)=3.048 E(NCS )=0.000 E(NOE )=34.108 | | 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= 9 ------ stepsize= 0.0002 ----------------------- | Etotal =-14829.354 grad(E)=2.671 E(BOND)=472.996 E(ANGL)=237.127 | | E(DIHE)=1997.711 E(IMPR)=72.785 E(VDW )=1215.051 E(ELEC)=-18861.929 | | E(HARM)=0.000 E(CDIH)=2.853 E(NCS )=0.000 E(NOE )=34.053 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 10 ------ stepsize= 0.0000 ----------------------- | Etotal =-14829.354 grad(E)=2.687 E(BOND)=472.980 E(ANGL)=237.120 | | E(DIHE)=1997.712 E(IMPR)=72.821 E(VDW )=1215.043 E(ELEC)=-18861.936 | | E(HARM)=0.000 E(CDIH)=2.852 E(NCS )=0.000 E(NOE )=34.053 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= 0.0002 ----------------------- | Etotal =-14841.171 grad(E)=2.151 E(BOND)=468.547 E(ANGL)=234.927 | | E(DIHE)=1997.446 E(IMPR)=71.883 E(VDW )=1213.393 E(ELEC)=-18864.033 | | E(HARM)=0.000 E(CDIH)=2.693 E(NCS )=0.000 E(NOE )=33.974 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= 0.0001 ----------------------- | Etotal =-14842.110 grad(E)=2.774 E(BOND)=467.977 E(ANGL)=234.692 | | E(DIHE)=1997.362 E(IMPR)=73.231 E(VDW )=1212.834 E(ELEC)=-18864.810 | | E(HARM)=0.000 E(CDIH)=2.650 E(NCS )=0.000 E(NOE )=33.954 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= 0.0003 ----------------------- | Etotal =-14853.701 grad(E)=2.445 E(BOND)=466.165 E(ANGL)=231.580 | | E(DIHE)=1997.586 E(IMPR)=72.899 E(VDW )=1210.632 E(ELEC)=-18869.111 | | E(HARM)=0.000 E(CDIH)=2.761 E(NCS )=0.000 E(NOE )=33.787 | | 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= 14 ------ stepsize= 0.0000 ----------------------- | Etotal =-14853.798 grad(E)=2.229 E(BOND)=466.036 E(ANGL)=231.668 | | E(DIHE)=1997.537 E(IMPR)=72.373 E(VDW )=1210.794 E(ELEC)=-18868.753 | | E(HARM)=0.000 E(CDIH)=2.749 E(NCS )=0.000 E(NOE )=33.798 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 15 ------ stepsize= 0.0003 ----------------------- | Etotal =-14864.075 grad(E)=1.766 E(BOND)=466.230 E(ANGL)=228.877 | | E(DIHE)=1997.393 E(IMPR)=71.338 E(VDW )=1209.374 E(ELEC)=-18873.853 | | E(HARM)=0.000 E(CDIH)=2.937 E(NCS )=0.000 E(NOE )=33.629 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 16 ------ stepsize= 0.0001 ----------------------- | Etotal =-14865.620 grad(E)=2.461 E(BOND)=468.011 E(ANGL)=228.194 | | E(DIHE)=1997.429 E(IMPR)=72.146 E(VDW )=1208.695 E(ELEC)=-18876.726 | | E(HARM)=0.000 E(CDIH)=3.074 E(NCS )=0.000 E(NOE )=33.556 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 17 ------ stepsize= 0.0003 ----------------------- | Etotal =-14875.855 grad(E)=3.506 E(BOND)=470.824 E(ANGL)=227.234 | | E(DIHE)=1997.269 E(IMPR)=74.140 E(VDW )=1206.921 E(ELEC)=-18888.616 | | E(HARM)=0.000 E(CDIH)=2.925 E(NCS )=0.000 E(NOE )=33.449 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 18 ------ stepsize= 0.0000 ----------------------- | Etotal =-14876.042 grad(E)=3.078 E(BOND)=470.224 E(ANGL)=227.109 | | E(DIHE)=1997.278 E(IMPR)=73.087 E(VDW )=1207.088 E(ELEC)=-18887.217 | | E(HARM)=0.000 E(CDIH)=2.934 E(NCS )=0.000 E(NOE )=33.455 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 19 ------ stepsize= 0.0002 ----------------------- | Etotal =-14885.745 grad(E)=2.402 E(BOND)=473.654 E(ANGL)=228.783 | | E(DIHE)=1997.273 E(IMPR)=71.594 E(VDW )=1205.738 E(ELEC)=-18899.055 | | E(HARM)=0.000 E(CDIH)=2.797 E(NCS )=0.000 E(NOE )=33.470 | | 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= 20 ------ stepsize= 0.0000 ----------------------- | Etotal =-14885.792 grad(E)=2.238 E(BOND)=473.285 E(ANGL)=228.562 | | E(DIHE)=1997.267 E(IMPR)=71.315 E(VDW )=1205.805 E(ELEC)=-18898.293 | | E(HARM)=0.000 E(CDIH)=2.803 E(NCS )=0.000 E(NOE )=33.466 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 21 ------ stepsize= 0.0002 ----------------------- | Etotal =-14893.610 grad(E)=1.456 E(BOND)=473.609 E(ANGL)=227.641 | | E(DIHE)=1997.004 E(IMPR)=70.362 E(VDW )=1205.245 E(ELEC)=-18903.765 | | E(HARM)=0.000 E(CDIH)=2.796 E(NCS )=0.000 E(NOE )=33.499 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 22 ------ stepsize= 0.0002 ----------------------- | Etotal =-14896.452 grad(E)=1.828 E(BOND)=476.163 E(ANGL)=227.657 | | E(DIHE)=1996.813 E(IMPR)=71.215 E(VDW )=1204.867 E(ELEC)=-18909.575 | | E(HARM)=0.000 E(CDIH)=2.853 E(NCS )=0.000 E(NOE )=33.555 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 23 ------ stepsize= 0.0004 ----------------------- | Etotal =-14901.149 grad(E)=2.458 E(BOND)=477.729 E(ANGL)=226.548 | | E(DIHE)=1996.327 E(IMPR)=72.082 E(VDW )=1204.313 E(ELEC)=-18914.695 | | E(HARM)=0.000 E(CDIH)=2.968 E(NCS )=0.000 E(NOE )=33.578 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 24 ------ stepsize= -0.0001 ----------------------- | Etotal =-14901.764 grad(E)=1.774 E(BOND)=476.836 E(ANGL)=226.544 | | E(DIHE)=1996.427 E(IMPR)=70.920 E(VDW )=1204.410 E(ELEC)=-18913.401 | | E(HARM)=0.000 E(CDIH)=2.932 E(NCS )=0.000 E(NOE )=33.569 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 25 ------ stepsize= 0.0003 ----------------------- | Etotal =-14905.556 grad(E)=2.454 E(BOND)=476.437 E(ANGL)=225.647 | | E(DIHE)=1996.192 E(IMPR)=71.918 E(VDW )=1204.247 E(ELEC)=-18916.561 | | E(HARM)=0.000 E(CDIH)=2.987 E(NCS )=0.000 E(NOE )=33.578 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 26 ------ stepsize= -0.0001 ----------------------- | Etotal =-14905.789 grad(E)=1.948 E(BOND)=476.341 E(ANGL)=225.710 | | E(DIHE)=1996.233 E(IMPR)=71.073 E(VDW )=1204.259 E(ELEC)=-18915.951 | | E(HARM)=0.000 E(CDIH)=2.971 E(NCS )=0.000 E(NOE )=33.575 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 27 ------ stepsize= 0.0002 ----------------------- | Etotal =-14911.420 grad(E)=1.381 E(BOND)=474.560 E(ANGL)=225.312 | | E(DIHE)=1996.042 E(IMPR)=70.238 E(VDW )=1204.291 E(ELEC)=-18918.434 | | E(HARM)=0.000 E(CDIH)=2.965 E(NCS )=0.000 E(NOE )=33.607 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 28 ------ stepsize= 0.0001 ----------------------- | Etotal =-14912.488 grad(E)=1.900 E(BOND)=474.117 E(ANGL)=225.524 | | E(DIHE)=1995.945 E(IMPR)=70.980 E(VDW )=1204.410 E(ELEC)=-18920.076 | | E(HARM)=0.000 E(CDIH)=2.974 E(NCS )=0.000 E(NOE )=33.639 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 29 ------ stepsize= 0.0003 ----------------------- | Etotal =-14918.547 grad(E)=1.938 E(BOND)=471.805 E(ANGL)=226.578 | | E(DIHE)=1995.371 E(IMPR)=71.387 E(VDW )=1204.770 E(ELEC)=-18925.102 | | E(HARM)=0.000 E(CDIH)=2.891 E(NCS )=0.000 E(NOE )=33.753 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 30 ------ stepsize= 0.0000 ----------------------- | Etotal =-14918.562 grad(E)=1.846 E(BOND)=471.829 E(ANGL)=226.483 | | E(DIHE)=1995.396 E(IMPR)=71.218 E(VDW )=1204.743 E(ELEC)=-18924.869 | | E(HARM)=0.000 E(CDIH)=2.893 E(NCS )=0.000 E(NOE )=33.746 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 31 ------ stepsize= 0.0003 ----------------------- | Etotal =-14921.090 grad(E)=2.439 E(BOND)=471.566 E(ANGL)=227.227 | | E(DIHE)=1995.605 E(IMPR)=71.950 E(VDW )=1205.743 E(ELEC)=-18929.827 | | E(HARM)=0.000 E(CDIH)=2.843 E(NCS )=0.000 E(NOE )=33.803 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 32 ------ stepsize= -0.0001 ----------------------- | Etotal =-14922.238 grad(E)=1.420 E(BOND)=471.166 E(ANGL)=226.741 | | E(DIHE)=1995.514 E(IMPR)=70.429 E(VDW )=1205.339 E(ELEC)=-18928.053 | | E(HARM)=0.000 E(CDIH)=2.848 E(NCS )=0.000 E(NOE )=33.777 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 33 ------ stepsize= 0.0002 ----------------------- | Etotal =-14925.405 grad(E)=1.037 E(BOND)=470.370 E(ANGL)=225.853 | | E(DIHE)=1995.541 E(IMPR)=69.750 E(VDW )=1206.111 E(ELEC)=-18929.562 | | E(HARM)=0.000 E(CDIH)=2.792 E(NCS )=0.000 E(NOE )=33.740 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 34 ------ stepsize= 0.0001 ----------------------- | Etotal =-14926.231 grad(E)=1.490 E(BOND)=470.235 E(ANGL)=225.471 | | E(DIHE)=1995.578 E(IMPR)=70.020 E(VDW )=1206.802 E(ELEC)=-18930.816 | | E(HARM)=0.000 E(CDIH)=2.763 E(NCS )=0.000 E(NOE )=33.715 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 35 ------ stepsize= 0.0003 ----------------------- | Etotal =-14929.421 grad(E)=2.213 E(BOND)=470.028 E(ANGL)=224.548 | | E(DIHE)=1995.308 E(IMPR)=71.008 E(VDW )=1208.625 E(ELEC)=-18935.386 | | E(HARM)=0.000 E(CDIH)=2.779 E(NCS )=0.000 E(NOE )=33.670 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 36 ------ stepsize= -0.0001 ----------------------- | Etotal =-14929.555 grad(E)=1.827 E(BOND)=469.957 E(ANGL)=224.618 | | E(DIHE)=1995.350 E(IMPR)=70.391 E(VDW )=1208.305 E(ELEC)=-18934.624 | | E(HARM)=0.000 E(CDIH)=2.774 E(NCS )=0.000 E(NOE )=33.675 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 37 ------ stepsize= 0.0002 ----------------------- | Etotal =-14933.939 grad(E)=1.117 E(BOND)=470.232 E(ANGL)=224.351 | | E(DIHE)=1994.984 E(IMPR)=69.664 E(VDW )=1209.909 E(ELEC)=-18939.616 | | E(HARM)=0.000 E(CDIH)=2.851 E(NCS )=0.000 E(NOE )=33.686 | | 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= 38 ------ stepsize= 0.0001 ----------------------- | Etotal =-14934.434 grad(E)=1.398 E(BOND)=470.795 E(ANGL)=224.530 | | E(DIHE)=1994.823 E(IMPR)=70.044 E(VDW )=1210.717 E(ELEC)=-18941.941 | | E(HARM)=0.000 E(CDIH)=2.898 E(NCS )=0.000 E(NOE )=33.700 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 39 ------ stepsize= 0.0002 ----------------------- | Etotal =-14938.575 grad(E)=0.959 E(BOND)=471.250 E(ANGL)=223.860 | | E(DIHE)=1994.972 E(IMPR)=69.614 E(VDW )=1212.308 E(ELEC)=-18947.306 | | E(HARM)=0.000 E(CDIH)=2.943 E(NCS )=0.000 E(NOE )=33.784 | | 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= 40 ------ stepsize= 0.0002 ----------------------- | Etotal =-14939.624 grad(E)=1.314 E(BOND)=472.556 E(ANGL)=223.841 | | E(DIHE)=1995.112 E(IMPR)=69.942 E(VDW )=1213.706 E(ELEC)=-18951.671 | | E(HARM)=0.000 E(CDIH)=3.023 E(NCS )=0.000 E(NOE )=33.867 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 41 ------ stepsize= 0.0004 ----------------------- | Etotal =-14943.510 grad(E)=1.613 E(BOND)=473.467 E(ANGL)=222.661 | | E(DIHE)=1995.160 E(IMPR)=70.110 E(VDW )=1217.038 E(ELEC)=-18958.865 | | E(HARM)=0.000 E(CDIH)=2.912 E(NCS )=0.000 E(NOE )=34.007 | | 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= 42 ------ stepsize= -0.0001 ----------------------- | Etotal =-14943.602 grad(E)=1.389 E(BOND)=473.163 E(ANGL)=222.690 | | E(DIHE)=1995.146 E(IMPR)=69.833 E(VDW )=1216.577 E(ELEC)=-18957.919 | | E(HARM)=0.000 E(CDIH)=2.921 E(NCS )=0.000 E(NOE )=33.986 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 43 ------ stepsize= 0.0003 ----------------------- | Etotal =-14945.934 grad(E)=2.159 E(BOND)=474.429 E(ANGL)=221.673 | | E(DIHE)=1995.331 E(IMPR)=70.520 E(VDW )=1219.762 E(ELEC)=-18964.492 | | E(HARM)=0.000 E(CDIH)=2.758 E(NCS )=0.000 E(NOE )=34.085 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 44 ------ stepsize= -0.0001 ----------------------- | Etotal =-14946.416 grad(E)=1.472 E(BOND)=473.799 E(ANGL)=221.823 | | E(DIHE)=1995.270 E(IMPR)=69.613 E(VDW )=1218.800 E(ELEC)=-18962.574 | | E(HARM)=0.000 E(CDIH)=2.801 E(NCS )=0.000 E(NOE )=34.053 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 45 ------ stepsize= 0.0002 ----------------------- | Etotal =-14949.029 grad(E)=1.350 E(BOND)=474.823 E(ANGL)=221.009 | | E(DIHE)=1995.130 E(IMPR)=69.818 E(VDW )=1221.061 E(ELEC)=-18967.657 | | E(HARM)=0.000 E(CDIH)=2.689 E(NCS )=0.000 E(NOE )=34.098 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 46 ------ stepsize= 0.0000 ----------------------- | Etotal =-14949.042 grad(E)=1.256 E(BOND)=474.712 E(ANGL)=221.039 | | E(DIHE)=1995.138 E(IMPR)=69.692 E(VDW )=1220.906 E(ELEC)=-18967.319 | | E(HARM)=0.000 E(CDIH)=2.696 E(NCS )=0.000 E(NOE )=34.094 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 47 ------ stepsize= 0.0002 ----------------------- | Etotal =-14951.424 grad(E)=1.013 E(BOND)=475.402 E(ANGL)=220.642 | | E(DIHE)=1995.181 E(IMPR)=69.471 E(VDW )=1222.289 E(ELEC)=-18971.230 | | E(HARM)=0.000 E(CDIH)=2.734 E(NCS )=0.000 E(NOE )=34.087 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 48 ------ stepsize= 0.0001 ----------------------- | Etotal =-14951.581 grad(E)=1.283 E(BOND)=475.780 E(ANGL)=220.620 | | E(DIHE)=1995.200 E(IMPR)=69.739 E(VDW )=1222.763 E(ELEC)=-18972.520 | | E(HARM)=0.000 E(CDIH)=2.751 E(NCS )=0.000 E(NOE )=34.086 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 49 ------ stepsize= 0.0003 ----------------------- | Etotal =-14953.796 grad(E)=1.444 E(BOND)=476.082 E(ANGL)=220.594 | | E(DIHE)=1995.321 E(IMPR)=69.717 E(VDW )=1224.602 E(ELEC)=-18977.018 | | E(HARM)=0.000 E(CDIH)=2.870 E(NCS )=0.000 E(NOE )=34.037 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 50 ------ stepsize= 0.0000 ----------------------- | Etotal =-14953.833 grad(E)=1.272 E(BOND)=475.991 E(ANGL)=220.558 | | E(DIHE)=1995.306 E(IMPR)=69.537 E(VDW )=1224.386 E(ELEC)=-18976.509 | | E(HARM)=0.000 E(CDIH)=2.856 E(NCS )=0.000 E(NOE )=34.042 | | 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= 51 ------ stepsize= 0.0002 ----------------------- | Etotal =-14956.587 grad(E)=0.917 E(BOND)=474.847 E(ANGL)=220.364 | | E(DIHE)=1995.282 E(IMPR)=69.093 E(VDW )=1225.982 E(ELEC)=-18979.031 | | E(HARM)=0.000 E(CDIH)=2.893 E(NCS )=0.000 E(NOE )=33.983 | | 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= 52 ------ stepsize= 0.0001 ----------------------- | Etotal =-14956.759 grad(E)=1.141 E(BOND)=474.692 E(ANGL)=220.447 | | E(DIHE)=1995.284 E(IMPR)=69.260 E(VDW )=1226.517 E(ELEC)=-18979.836 | | E(HARM)=0.000 E(CDIH)=2.910 E(NCS )=0.000 E(NOE )=33.968 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 53 ------ stepsize= 0.0003 ----------------------- | Etotal =-14958.866 grad(E)=1.359 E(BOND)=473.125 E(ANGL)=220.116 | | E(DIHE)=1995.567 E(IMPR)=69.283 E(VDW )=1228.264 E(ELEC)=-18981.926 | | E(HARM)=0.000 E(CDIH)=2.780 E(NCS )=0.000 E(NOE )=33.925 | | 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= 54 ------ stepsize= 0.0000 ----------------------- | Etotal =-14958.889 grad(E)=1.226 E(BOND)=473.221 E(ANGL)=220.109 | | E(DIHE)=1995.538 E(IMPR)=69.160 E(VDW )=1228.093 E(ELEC)=-18981.730 | | E(HARM)=0.000 E(CDIH)=2.790 E(NCS )=0.000 E(NOE )=33.929 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 55 ------ stepsize= 0.0002 ----------------------- | Etotal =-14960.190 grad(E)=1.443 E(BOND)=472.378 E(ANGL)=220.365 | | E(DIHE)=1995.827 E(IMPR)=69.191 E(VDW )=1229.619 E(ELEC)=-18984.157 | | E(HARM)=0.000 E(CDIH)=2.691 E(NCS )=0.000 E(NOE )=33.896 | | 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= 56 ------ stepsize= -0.0001 ----------------------- | Etotal =-14960.423 grad(E)=0.980 E(BOND)=472.494 E(ANGL)=220.218 | | E(DIHE)=1995.743 E(IMPR)=68.802 E(VDW )=1229.179 E(ELEC)=-18983.478 | | E(HARM)=0.000 E(CDIH)=2.715 E(NCS )=0.000 E(NOE )=33.904 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 57 ------ stepsize= 0.0002 ----------------------- | Etotal =-14961.856 grad(E)=0.683 E(BOND)=472.306 E(ANGL)=220.354 | | E(DIHE)=1995.690 E(IMPR)=68.586 E(VDW )=1229.892 E(ELEC)=-18985.266 | | E(HARM)=0.000 E(CDIH)=2.704 E(NCS )=0.000 E(NOE )=33.877 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 58 ------ stepsize= 0.0001 ----------------------- | Etotal =-14962.250 grad(E)=0.951 E(BOND)=472.406 E(ANGL)=220.620 | | E(DIHE)=1995.653 E(IMPR)=68.794 E(VDW )=1230.533 E(ELEC)=-18986.814 | | E(HARM)=0.000 E(CDIH)=2.701 E(NCS )=0.000 E(NOE )=33.856 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 59 ------ stepsize= 0.0003 ----------------------- | Etotal =-14964.146 grad(E)=0.991 E(BOND)=472.354 E(ANGL)=220.567 | | E(DIHE)=1995.417 E(IMPR)=68.692 E(VDW )=1232.061 E(ELEC)=-18989.778 | | E(HARM)=0.000 E(CDIH)=2.728 E(NCS )=0.000 E(NOE )=33.813 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 60 ------ stepsize= 0.0000 ----------------------- | Etotal =-14964.166 grad(E)=1.098 E(BOND)=472.398 E(ANGL)=220.594 | | E(DIHE)=1995.392 E(IMPR)=68.782 E(VDW )=1232.241 E(ELEC)=-18990.115 | | E(HARM)=0.000 E(CDIH)=2.732 E(NCS )=0.000 E(NOE )=33.809 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 61 ------ stepsize= 0.0003 ----------------------- | Etotal =-14965.700 grad(E)=1.350 E(BOND)=472.526 E(ANGL)=220.459 | | E(DIHE)=1995.039 E(IMPR)=68.994 E(VDW )=1233.919 E(ELEC)=-18993.155 | | E(HARM)=0.000 E(CDIH)=2.731 E(NCS )=0.000 E(NOE )=33.787 | | 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= 62 ------ stepsize= 0.0000 ----------------------- | Etotal =-14965.764 grad(E)=1.110 E(BOND)=472.445 E(ANGL)=220.440 | | E(DIHE)=1995.096 E(IMPR)=68.754 E(VDW )=1233.631 E(ELEC)=-18992.649 | | E(HARM)=0.000 E(CDIH)=2.730 E(NCS )=0.000 E(NOE )=33.790 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 63 ------ stepsize= 0.0002 ----------------------- | Etotal =-14967.437 grad(E)=0.886 E(BOND)=472.760 E(ANGL)=220.397 | | E(DIHE)=1994.733 E(IMPR)=68.396 E(VDW )=1234.949 E(ELEC)=-18995.187 | | E(HARM)=0.000 E(CDIH)=2.728 E(NCS )=0.000 E(NOE )=33.788 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 64 ------ stepsize= 0.0000 ----------------------- | Etotal =-14967.440 grad(E)=0.929 E(BOND)=472.795 E(ANGL)=220.407 | | E(DIHE)=1994.715 E(IMPR)=68.421 E(VDW )=1235.017 E(ELEC)=-18995.313 | | E(HARM)=0.000 E(CDIH)=2.728 E(NCS )=0.000 E(NOE )=33.789 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 65 ------ stepsize= 0.0002 ----------------------- | Etotal =-14968.835 grad(E)=0.847 E(BOND)=473.060 E(ANGL)=220.275 | | E(DIHE)=1994.567 E(IMPR)=68.096 E(VDW )=1236.131 E(ELEC)=-18997.478 | | E(HARM)=0.000 E(CDIH)=2.722 E(NCS )=0.000 E(NOE )=33.791 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 66 ------ stepsize= 0.0001 ----------------------- | Etotal =-14968.886 grad(E)=1.021 E(BOND)=473.191 E(ANGL)=220.284 | | E(DIHE)=1994.534 E(IMPR)=68.171 E(VDW )=1236.396 E(ELEC)=-18997.978 | | E(HARM)=0.000 E(CDIH)=2.723 E(NCS )=0.000 E(NOE )=33.793 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 67 ------ stepsize= 0.0002 ----------------------- | Etotal =-14970.226 grad(E)=0.973 E(BOND)=474.067 E(ANGL)=220.114 | | E(DIHE)=1994.531 E(IMPR)=67.998 E(VDW )=1237.946 E(ELEC)=-19001.383 | | E(HARM)=0.000 E(CDIH)=2.710 E(NCS )=0.000 E(NOE )=33.791 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 68 ------ stepsize= 0.0000 ----------------------- | Etotal =-14970.233 grad(E)=0.904 E(BOND)=473.986 E(ANGL)=220.112 | | E(DIHE)=1994.531 E(IMPR)=67.950 E(VDW )=1237.837 E(ELEC)=-19001.150 | | E(HARM)=0.000 E(CDIH)=2.710 E(NCS )=0.000 E(NOE )=33.791 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 69 ------ stepsize= 0.0002 ----------------------- | Etotal =-14971.762 grad(E)=0.598 E(BOND)=474.351 E(ANGL)=219.712 | | E(DIHE)=1994.552 E(IMPR)=67.666 E(VDW )=1239.027 E(ELEC)=-19003.518 | | E(HARM)=0.000 E(CDIH)=2.659 E(NCS )=0.000 E(NOE )=33.789 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 70 ------ stepsize= 0.0002 ----------------------- | Etotal =-14972.137 grad(E)=0.797 E(BOND)=474.931 E(ANGL)=219.582 | | E(DIHE)=1994.576 E(IMPR)=67.745 E(VDW )=1240.011 E(ELEC)=-19005.405 | | E(HARM)=0.000 E(CDIH)=2.631 E(NCS )=0.000 E(NOE )=33.793 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 71 ------ stepsize= 0.0004 ----------------------- | Etotal =-14973.800 grad(E)=0.745 E(BOND)=474.499 E(ANGL)=219.052 | | E(DIHE)=1994.355 E(IMPR)=67.761 E(VDW )=1241.583 E(ELEC)=-19007.570 | | E(HARM)=0.000 E(CDIH)=2.688 E(NCS )=0.000 E(NOE )=33.831 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 72 ------ stepsize= 0.0001 ----------------------- | Etotal =-14973.826 grad(E)=0.844 E(BOND)=474.513 E(ANGL)=219.026 | | E(DIHE)=1994.326 E(IMPR)=67.835 E(VDW )=1241.817 E(ELEC)=-19007.880 | | E(HARM)=0.000 E(CDIH)=2.700 E(NCS )=0.000 E(NOE )=33.838 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 73 ------ stepsize= 0.0004 ----------------------- | Etotal =-14974.343 grad(E)=1.793 E(BOND)=473.961 E(ANGL)=218.790 | | E(DIHE)=1994.122 E(IMPR)=68.851 E(VDW )=1243.808 E(ELEC)=-19010.462 | | E(HARM)=0.000 E(CDIH)=2.723 E(NCS )=0.000 E(NOE )=33.864 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 74 ------ stepsize= -0.0002 ----------------------- | Etotal =-14974.823 grad(E)=1.000 E(BOND)=474.065 E(ANGL)=218.810 | | E(DIHE)=1994.200 E(IMPR)=67.968 E(VDW )=1242.976 E(ELEC)=-19009.406 | | E(HARM)=0.000 E(CDIH)=2.711 E(NCS )=0.000 E(NOE )=33.852 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 75 ------ stepsize= 0.0002 ----------------------- | Etotal =-14976.016 grad(E)=0.612 E(BOND)=473.933 E(ANGL)=218.739 | | E(DIHE)=1994.167 E(IMPR)=67.631 E(VDW )=1244.275 E(ELEC)=-19011.306 | | E(HARM)=0.000 E(CDIH)=2.692 E(NCS )=0.000 E(NOE )=33.853 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 76 ------ stepsize= 0.0000 ----------------------- | Etotal =-14976.063 grad(E)=0.721 E(BOND)=473.968 E(ANGL)=218.768 | | E(DIHE)=1994.160 E(IMPR)=67.665 E(VDW )=1244.598 E(ELEC)=-19011.767 | | E(HARM)=0.000 E(CDIH)=2.690 E(NCS )=0.000 E(NOE )=33.854 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 77 ------ stepsize= 0.0002 ----------------------- | Etotal =-14977.011 grad(E)=0.541 E(BOND)=473.964 E(ANGL)=218.755 | | E(DIHE)=1994.103 E(IMPR)=67.419 E(VDW )=1245.558 E(ELEC)=-19013.319 | | E(HARM)=0.000 E(CDIH)=2.660 E(NCS )=0.000 E(NOE )=33.849 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 78 ------ stepsize= 0.0002 ----------------------- | Etotal =-14977.278 grad(E)=0.797 E(BOND)=474.144 E(ANGL)=218.863 | | E(DIHE)=1994.063 E(IMPR)=67.433 E(VDW )=1246.423 E(ELEC)=-19014.688 | | E(HARM)=0.000 E(CDIH)=2.637 E(NCS )=0.000 E(NOE )=33.846 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 79 ------ stepsize= 0.0003 ----------------------- | Etotal =-14978.078 grad(E)=1.166 E(BOND)=474.168 E(ANGL)=218.902 | | E(DIHE)=1993.987 E(IMPR)=67.598 E(VDW )=1248.312 E(ELEC)=-19017.534 | | E(HARM)=0.000 E(CDIH)=2.644 E(NCS )=0.000 E(NOE )=33.846 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 80 ------ stepsize= -0.0001 ----------------------- | Etotal =-14978.184 grad(E)=0.845 E(BOND)=474.102 E(ANGL)=218.849 | | E(DIHE)=1994.002 E(IMPR)=67.364 E(VDW )=1247.824 E(ELEC)=-19016.811 | | E(HARM)=0.000 E(CDIH)=2.641 E(NCS )=0.000 E(NOE )=33.845 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 81 ------ stepsize= 0.0002 ----------------------- | Etotal =-14979.145 grad(E)=0.762 E(BOND)=473.986 E(ANGL)=218.791 | | E(DIHE)=1994.030 E(IMPR)=67.108 E(VDW )=1249.331 E(ELEC)=-19018.917 | | E(HARM)=0.000 E(CDIH)=2.680 E(NCS )=0.000 E(NOE )=33.847 | | 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= 82 ------ stepsize= 0.0000 ----------------------- | Etotal =-14979.148 grad(E)=0.809 E(BOND)=473.992 E(ANGL)=218.796 | | E(DIHE)=1994.032 E(IMPR)=67.125 E(VDW )=1249.430 E(ELEC)=-19019.053 | | E(HARM)=0.000 E(CDIH)=2.683 E(NCS )=0.000 E(NOE )=33.847 | | 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= 83 ------ stepsize= 0.0002 ----------------------- | Etotal =-14980.265 grad(E)=0.660 E(BOND)=473.960 E(ANGL)=218.755 | | E(DIHE)=1994.037 E(IMPR)=66.803 E(VDW )=1251.030 E(ELEC)=-19021.390 | | E(HARM)=0.000 E(CDIH)=2.688 E(NCS )=0.000 E(NOE )=33.852 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 84 ------ stepsize= 0.0001 ----------------------- | Etotal =-14980.346 grad(E)=0.845 E(BOND)=474.036 E(ANGL)=218.794 | | E(DIHE)=1994.048 E(IMPR)=66.837 E(VDW )=1251.601 E(ELEC)=-19022.208 | | E(HARM)=0.000 E(CDIH)=2.691 E(NCS )=0.000 E(NOE )=33.856 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 85 ------ stepsize= 0.0003 ----------------------- | Etotal =-14981.247 grad(E)=1.053 E(BOND)=474.898 E(ANGL)=218.835 | | E(DIHE)=1994.107 E(IMPR)=67.160 E(VDW )=1253.872 E(ELEC)=-19026.640 | | E(HARM)=0.000 E(CDIH)=2.642 E(NCS )=0.000 E(NOE )=33.879 | | 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= 86 ------ stepsize= -0.0001 ----------------------- | Etotal =-14981.306 grad(E)=0.828 E(BOND)=474.684 E(ANGL)=218.795 | | E(DIHE)=1994.094 E(IMPR)=66.945 E(VDW )=1253.416 E(ELEC)=-19025.763 | | E(HARM)=0.000 E(CDIH)=2.650 E(NCS )=0.000 E(NOE )=33.873 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 87 ------ stepsize= 0.0002 ----------------------- | Etotal =-14982.331 grad(E)=0.615 E(BOND)=475.648 E(ANGL)=218.838 | | E(DIHE)=1994.285 E(IMPR)=66.799 E(VDW )=1255.152 E(ELEC)=-19029.566 | | E(HARM)=0.000 E(CDIH)=2.601 E(NCS )=0.000 E(NOE )=33.910 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 88 ------ stepsize= 0.0000 ----------------------- | Etotal =-14982.344 grad(E)=0.685 E(BOND)=475.803 E(ANGL)=218.866 | | E(DIHE)=1994.313 E(IMPR)=66.835 E(VDW )=1255.377 E(ELEC)=-19030.049 | | E(HARM)=0.000 E(CDIH)=2.596 E(NCS )=0.000 E(NOE )=33.915 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 89 ------ stepsize= 0.0003 ----------------------- | Etotal =-14983.243 grad(E)=0.626 E(BOND)=476.126 E(ANGL)=218.514 | | E(DIHE)=1994.245 E(IMPR)=67.038 E(VDW )=1256.821 E(ELEC)=-19032.530 | | E(HARM)=0.000 E(CDIH)=2.575 E(NCS )=0.000 E(NOE )=33.967 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 90 ------ stepsize= 0.0001 ----------------------- | Etotal =-14983.309 grad(E)=0.812 E(BOND)=476.320 E(ANGL)=218.433 | | E(DIHE)=1994.227 E(IMPR)=67.221 E(VDW )=1257.340 E(ELEC)=-19033.406 | | E(HARM)=0.000 E(CDIH)=2.569 E(NCS )=0.000 E(NOE )=33.987 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 91 ------ stepsize= 0.0002 ----------------------- | Etotal =-14983.929 grad(E)=1.062 E(BOND)=476.698 E(ANGL)=217.837 | | E(DIHE)=1994.232 E(IMPR)=67.657 E(VDW )=1259.418 E(ELEC)=-19036.418 | | E(HARM)=0.000 E(CDIH)=2.570 E(NCS )=0.000 E(NOE )=34.077 | | 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= 92 ------ stepsize= -0.0001 ----------------------- | Etotal =-14984.020 grad(E)=0.753 E(BOND)=476.555 E(ANGL)=217.966 | | E(DIHE)=1994.229 E(IMPR)=67.370 E(VDW )=1258.865 E(ELEC)=-19035.626 | | E(HARM)=0.000 E(CDIH)=2.569 E(NCS )=0.000 E(NOE )=34.053 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 93 ------ stepsize= 0.0002 ----------------------- | Etotal =-14984.871 grad(E)=0.525 E(BOND)=476.528 E(ANGL)=217.457 | | E(DIHE)=1994.287 E(IMPR)=67.323 E(VDW )=1260.296 E(ELEC)=-19037.449 | | E(HARM)=0.000 E(CDIH)=2.580 E(NCS )=0.000 E(NOE )=34.109 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 94 ------ stepsize= 0.0001 ----------------------- | Etotal =-14985.024 grad(E)=0.714 E(BOND)=476.622 E(ANGL)=217.203 | | E(DIHE)=1994.337 E(IMPR)=67.468 E(VDW )=1261.222 E(ELEC)=-19038.613 | | E(HARM)=0.000 E(CDIH)=2.591 E(NCS )=0.000 E(NOE )=34.146 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 95 ------ stepsize= 0.0003 ----------------------- | Etotal =-14986.131 grad(E)=0.557 E(BOND)=476.841 E(ANGL)=217.212 | | E(DIHE)=1994.320 E(IMPR)=67.289 E(VDW )=1263.343 E(ELEC)=-19041.958 | | E(HARM)=0.000 E(CDIH)=2.617 E(NCS )=0.000 E(NOE )=34.205 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 96 ------ stepsize= 0.0001 ----------------------- | Etotal =-14986.190 grad(E)=0.687 E(BOND)=476.983 E(ANGL)=217.270 | | E(DIHE)=1994.322 E(IMPR)=67.344 E(VDW )=1263.970 E(ELEC)=-19042.929 | | E(HARM)=0.000 E(CDIH)=2.627 E(NCS )=0.000 E(NOE )=34.223 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 97 ------ stepsize= 0.0004 ----------------------- | Etotal =-14987.273 grad(E)=0.689 E(BOND)=476.708 E(ANGL)=217.846 | | E(DIHE)=1994.179 E(IMPR)=67.024 E(VDW )=1266.442 E(ELEC)=-19046.320 | | E(HARM)=0.000 E(CDIH)=2.581 E(NCS )=0.000 E(NOE )=34.268 | | 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= 98 ------ stepsize= 0.0000 ----------------------- | Etotal =-14987.273 grad(E)=0.690 E(BOND)=476.708 E(ANGL)=217.847 | | E(DIHE)=1994.179 E(IMPR)=67.024 E(VDW )=1266.446 E(ELEC)=-19046.325 | | E(HARM)=0.000 E(CDIH)=2.581 E(NCS )=0.000 E(NOE )=34.268 | | 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= 99 ------ stepsize= 0.0004 ----------------------- | Etotal =-14987.594 grad(E)=1.299 E(BOND)=476.153 E(ANGL)=217.820 | | E(DIHE)=1994.288 E(IMPR)=67.231 E(VDW )=1268.968 E(ELEC)=-19048.855 | | E(HARM)=0.000 E(CDIH)=2.509 E(NCS )=0.000 E(NOE )=34.290 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 100 ------ stepsize= -0.0002 ----------------------- | Etotal =-14987.908 grad(E)=0.709 E(BOND)=476.299 E(ANGL)=217.777 | | E(DIHE)=1994.241 E(IMPR)=66.853 E(VDW )=1267.919 E(ELEC)=-19047.814 | | E(HARM)=0.000 E(CDIH)=2.536 E(NCS )=0.000 E(NOE )=34.280 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 101 ------ stepsize= 0.0002 ----------------------- | Etotal =-14988.693 grad(E)=0.509 E(BOND)=475.711 E(ANGL)=217.461 | | E(DIHE)=1994.197 E(IMPR)=66.714 E(VDW )=1269.384 E(ELEC)=-19048.956 | | E(HARM)=0.000 E(CDIH)=2.511 E(NCS )=0.000 E(NOE )=34.285 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 102 ------ stepsize= 0.0001 ----------------------- | Etotal =-14988.739 grad(E)=0.629 E(BOND)=475.590 E(ANGL)=217.405 | | E(DIHE)=1994.186 E(IMPR)=66.755 E(VDW )=1269.838 E(ELEC)=-19049.305 | | E(HARM)=0.000 E(CDIH)=2.505 E(NCS )=0.000 E(NOE )=34.287 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 103 ------ stepsize= 0.0003 ----------------------- | Etotal =-14989.466 grad(E)=0.700 E(BOND)=475.424 E(ANGL)=217.510 | | E(DIHE)=1994.072 E(IMPR)=66.830 E(VDW )=1271.243 E(ELEC)=-19051.348 | | E(HARM)=0.000 E(CDIH)=2.512 E(NCS )=0.000 E(NOE )=34.292 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 104 ------ stepsize= 0.0000 ----------------------- | Etotal =-14989.478 grad(E)=0.796 E(BOND)=475.422 E(ANGL)=217.540 | | E(DIHE)=1994.056 E(IMPR)=66.892 E(VDW )=1271.448 E(ELEC)=-19051.643 | | E(HARM)=0.000 E(CDIH)=2.514 E(NCS )=0.000 E(NOE )=34.293 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 105 ------ stepsize= 0.0002 ----------------------- | Etotal =-14990.190 grad(E)=0.660 E(BOND)=475.695 E(ANGL)=217.881 | | E(DIHE)=1993.983 E(IMPR)=66.855 E(VDW )=1272.999 E(ELEC)=-19054.427 | | E(HARM)=0.000 E(CDIH)=2.525 E(NCS )=0.000 E(NOE )=34.300 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 106 ------ stepsize= 0.0000 ----------------------- | Etotal =-14990.191 grad(E)=0.635 E(BOND)=475.679 E(ANGL)=217.865 | | E(DIHE)=1993.985 E(IMPR)=66.841 E(VDW )=1272.943 E(ELEC)=-19054.327 | | E(HARM)=0.000 E(CDIH)=2.524 E(NCS )=0.000 E(NOE )=34.300 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 107 ------ stepsize= 0.0002 ----------------------- | Etotal =-14990.885 grad(E)=0.453 E(BOND)=475.914 E(ANGL)=217.801 | | E(DIHE)=1994.100 E(IMPR)=66.752 E(VDW )=1273.870 E(ELEC)=-19056.127 | | E(HARM)=0.000 E(CDIH)=2.505 E(NCS )=0.000 E(NOE )=34.300 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 108 ------ stepsize= 0.0002 ----------------------- | Etotal =-14991.168 grad(E)=0.640 E(BOND)=476.375 E(ANGL)=217.848 | | E(DIHE)=1994.244 E(IMPR)=66.822 E(VDW )=1274.967 E(ELEC)=-19058.221 | | E(HARM)=0.000 E(CDIH)=2.492 E(NCS )=0.000 E(NOE )=34.305 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 109 ------ stepsize= 0.0004 ----------------------- | Etotal =-14991.773 grad(E)=1.042 E(BOND)=476.594 E(ANGL)=217.410 | | E(DIHE)=1994.220 E(IMPR)=67.142 E(VDW )=1276.976 E(ELEC)=-19061.004 | | E(HARM)=0.000 E(CDIH)=2.540 E(NCS )=0.000 E(NOE )=34.348 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 110 ------ stepsize= -0.0001 ----------------------- | Etotal =-14991.876 grad(E)=0.734 E(BOND)=476.475 E(ANGL)=217.489 | | E(DIHE)=1994.222 E(IMPR)=66.902 E(VDW )=1276.415 E(ELEC)=-19060.238 | | E(HARM)=0.000 E(CDIH)=2.525 E(NCS )=0.000 E(NOE )=34.335 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 111 ------ stepsize= 0.0002 ----------------------- | Etotal =-14992.483 grad(E)=0.757 E(BOND)=476.601 E(ANGL)=217.170 | | E(DIHE)=1994.340 E(IMPR)=66.814 E(VDW )=1277.823 E(ELEC)=-19062.181 | | E(HARM)=0.000 E(CDIH)=2.561 E(NCS )=0.000 E(NOE )=34.390 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 112 ------ stepsize= 0.0000 ----------------------- | Etotal =-14992.495 grad(E)=0.656 E(BOND)=476.567 E(ANGL)=217.197 | | E(DIHE)=1994.325 E(IMPR)=66.772 E(VDW )=1277.646 E(ELEC)=-19061.940 | | E(HARM)=0.000 E(CDIH)=2.556 E(NCS )=0.000 E(NOE )=34.383 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 113 ------ stepsize= 0.0002 ----------------------- | Etotal =-14993.129 grad(E)=0.492 E(BOND)=476.835 E(ANGL)=217.034 | | E(DIHE)=1994.476 E(IMPR)=66.597 E(VDW )=1278.598 E(ELEC)=-19063.646 | | E(HARM)=0.000 E(CDIH)=2.545 E(NCS )=0.000 E(NOE )=34.432 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 114 ------ stepsize= 0.0001 ----------------------- | Etotal =-14993.185 grad(E)=0.634 E(BOND)=476.994 E(ANGL)=217.000 | | E(DIHE)=1994.540 E(IMPR)=66.628 E(VDW )=1278.980 E(ELEC)=-19064.322 | | E(HARM)=0.000 E(CDIH)=2.543 E(NCS )=0.000 E(NOE )=34.452 | | 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= 115 ------ stepsize= 0.0003 ----------------------- | Etotal =-14993.886 grad(E)=0.640 E(BOND)=477.434 E(ANGL)=216.858 | | E(DIHE)=1994.574 E(IMPR)=66.610 E(VDW )=1280.188 E(ELEC)=-19066.588 | | E(HARM)=0.000 E(CDIH)=2.530 E(NCS )=0.000 E(NOE )=34.506 | | 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= 116 ------ stepsize= 0.0000 ----------------------- | Etotal =-14993.891 grad(E)=0.695 E(BOND)=477.489 E(ANGL)=216.855 | | E(DIHE)=1994.578 E(IMPR)=66.639 E(VDW )=1280.298 E(ELEC)=-19066.791 | | E(HARM)=0.000 E(CDIH)=2.530 E(NCS )=0.000 E(NOE )=34.512 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 117 ------ stepsize= 0.0002 ----------------------- | Etotal =-14994.569 grad(E)=0.676 E(BOND)=477.757 E(ANGL)=216.735 | | E(DIHE)=1994.475 E(IMPR)=66.673 E(VDW )=1281.588 E(ELEC)=-19068.908 | | E(HARM)=0.000 E(CDIH)=2.561 E(NCS )=0.000 E(NOE )=34.550 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 118 ------ stepsize= 0.0000 ----------------------- | Etotal =-14994.570 grad(E)=0.649 E(BOND)=477.741 E(ANGL)=216.736 | | E(DIHE)=1994.478 E(IMPR)=66.656 E(VDW )=1281.538 E(ELEC)=-19068.826 | | E(HARM)=0.000 E(CDIH)=2.559 E(NCS )=0.000 E(NOE )=34.549 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 119 ------ stepsize= 0.0002 ----------------------- | Etotal =-14995.342 grad(E)=0.497 E(BOND)=477.370 E(ANGL)=216.645 | | E(DIHE)=1994.344 E(IMPR)=66.527 E(VDW )=1282.519 E(ELEC)=-19069.897 | | E(HARM)=0.000 E(CDIH)=2.585 E(NCS )=0.000 E(NOE )=34.564 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 120 ------ stepsize= 0.0001 ----------------------- | Etotal =-14995.417 grad(E)=0.652 E(BOND)=477.292 E(ANGL)=216.659 | | E(DIHE)=1994.291 E(IMPR)=66.574 E(VDW )=1282.942 E(ELEC)=-19070.347 | | E(HARM)=0.000 E(CDIH)=2.600 E(NCS )=0.000 E(NOE )=34.572 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 121 ------ stepsize= 0.0003 ----------------------- | Etotal =-14995.683 grad(E)=1.224 E(BOND)=476.681 E(ANGL)=216.815 | | E(DIHE)=1994.237 E(IMPR)=66.710 E(VDW )=1284.404 E(ELEC)=-19071.637 | | E(HARM)=0.000 E(CDIH)=2.524 E(NCS )=0.000 E(NOE )=34.583 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 122 ------ stepsize= -0.0001 ----------------------- | Etotal =-14995.920 grad(E)=0.675 E(BOND)=476.871 E(ANGL)=216.715 | | E(DIHE)=1994.257 E(IMPR)=66.418 E(VDW )=1283.803 E(ELEC)=-19071.115 | | E(HARM)=0.000 E(CDIH)=2.553 E(NCS )=0.000 E(NOE )=34.578 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 123 ------ stepsize= 0.0002 ----------------------- | Etotal =-14996.525 grad(E)=0.451 E(BOND)=476.581 E(ANGL)=216.878 | | E(DIHE)=1994.225 E(IMPR)=66.161 E(VDW )=1284.654 E(ELEC)=-19072.104 | | E(HARM)=0.000 E(CDIH)=2.507 E(NCS )=0.000 E(NOE )=34.573 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 124 ------ stepsize= 0.0000 ----------------------- | Etotal =-14996.552 grad(E)=0.539 E(BOND)=476.544 E(ANGL)=216.942 | | E(DIHE)=1994.218 E(IMPR)=66.155 E(VDW )=1284.878 E(ELEC)=-19072.359 | | E(HARM)=0.000 E(CDIH)=2.497 E(NCS )=0.000 E(NOE )=34.572 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 125 ------ stepsize= 0.0002 ----------------------- | Etotal =-14997.132 grad(E)=0.394 E(BOND)=476.506 E(ANGL)=216.981 | | E(DIHE)=1994.147 E(IMPR)=66.063 E(VDW )=1285.523 E(ELEC)=-19073.464 | | E(HARM)=0.000 E(CDIH)=2.559 E(NCS )=0.000 E(NOE )=34.554 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 126 ------ stepsize= 0.0002 ----------------------- | Etotal =-14997.267 grad(E)=0.560 E(BOND)=476.583 E(ANGL)=217.079 | | E(DIHE)=1994.099 E(IMPR)=66.103 E(VDW )=1286.027 E(ELEC)=-19074.312 | | E(HARM)=0.000 E(CDIH)=2.612 E(NCS )=0.000 E(NOE )=34.542 | | 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= 127 ------ stepsize= 0.0004 ----------------------- | Etotal =-14998.012 grad(E)=0.588 E(BOND)=476.555 E(ANGL)=216.803 | | E(DIHE)=1994.264 E(IMPR)=66.079 E(VDW )=1287.113 E(ELEC)=-19075.996 | | E(HARM)=0.000 E(CDIH)=2.636 E(NCS )=0.000 E(NOE )=34.534 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 128 ------ stepsize= 0.0000 ----------------------- | Etotal =-14998.014 grad(E)=0.613 E(BOND)=476.564 E(ANGL)=216.796 | | E(DIHE)=1994.272 E(IMPR)=66.091 E(VDW )=1287.161 E(ELEC)=-19076.069 | | E(HARM)=0.000 E(CDIH)=2.637 E(NCS )=0.000 E(NOE )=34.534 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 129 ------ stepsize= 0.0003 ----------------------- | Etotal =-14998.543 grad(E)=0.925 E(BOND)=476.298 E(ANGL)=216.505 | | E(DIHE)=1994.223 E(IMPR)=66.297 E(VDW )=1288.254 E(ELEC)=-19077.221 | | E(HARM)=0.000 E(CDIH)=2.544 E(NCS )=0.000 E(NOE )=34.555 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 130 ------ stepsize= -0.0001 ----------------------- | Etotal =-14998.592 grad(E)=0.703 E(BOND)=476.321 E(ANGL)=216.546 | | E(DIHE)=1994.233 E(IMPR)=66.153 E(VDW )=1288.005 E(ELEC)=-19076.963 | | E(HARM)=0.000 E(CDIH)=2.563 E(NCS )=0.000 E(NOE )=34.550 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 131 ------ stepsize= 0.0002 ----------------------- | Etotal =-14999.167 grad(E)=0.576 E(BOND)=476.393 E(ANGL)=216.447 | | E(DIHE)=1994.140 E(IMPR)=66.083 E(VDW )=1288.833 E(ELEC)=-19078.132 | | E(HARM)=0.000 E(CDIH)=2.511 E(NCS )=0.000 E(NOE )=34.558 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 132 ------ stepsize= 0.0000 ----------------------- | Etotal =-14999.167 grad(E)=0.573 E(BOND)=476.392 E(ANGL)=216.447 | | E(DIHE)=1994.140 E(IMPR)=66.082 E(VDW )=1288.828 E(ELEC)=-19078.125 | | E(HARM)=0.000 E(CDIH)=2.511 E(NCS )=0.000 E(NOE )=34.558 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 133 ------ stepsize= 0.0002 ----------------------- | Etotal =-14999.725 grad(E)=0.398 E(BOND)=476.715 E(ANGL)=216.446 | | E(DIHE)=1994.123 E(IMPR)=65.923 E(VDW )=1289.356 E(ELEC)=-19079.356 | | E(HARM)=0.000 E(CDIH)=2.539 E(NCS )=0.000 E(NOE )=34.529 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 134 ------ stepsize= 0.0002 ----------------------- | Etotal =-14999.857 grad(E)=0.548 E(BOND)=477.062 E(ANGL)=216.509 | | E(DIHE)=1994.114 E(IMPR)=65.914 E(VDW )=1289.774 E(ELEC)=-19080.309 | | E(HARM)=0.000 E(CDIH)=2.571 E(NCS )=0.000 E(NOE )=34.509 | | 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= 135 ------ stepsize= 0.0003 ----------------------- | Etotal =-15000.307 grad(E)=0.814 E(BOND)=477.780 E(ANGL)=216.476 | | E(DIHE)=1994.020 E(IMPR)=66.116 E(VDW )=1290.764 E(ELEC)=-19082.418 | | E(HARM)=0.000 E(CDIH)=2.535 E(NCS )=0.000 E(NOE )=34.420 | | 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= 136 ------ stepsize= -0.0001 ----------------------- | Etotal =-15000.346 grad(E)=0.622 E(BOND)=477.590 E(ANGL)=216.461 | | E(DIHE)=1994.040 E(IMPR)=65.990 E(VDW )=1290.542 E(ELEC)=-19081.951 | | E(HARM)=0.000 E(CDIH)=2.542 E(NCS )=0.000 E(NOE )=34.439 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 137 ------ stepsize= 0.0002 ----------------------- | Etotal =-15000.843 grad(E)=0.502 E(BOND)=478.024 E(ANGL)=216.406 | | E(DIHE)=1994.092 E(IMPR)=65.723 E(VDW )=1291.385 E(ELEC)=-19083.340 | | E(HARM)=0.000 E(CDIH)=2.500 E(NCS )=0.000 E(NOE )=34.368 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 138 ------ stepsize= 0.0000 ----------------------- | Etotal =-15000.843 grad(E)=0.508 E(BOND)=478.031 E(ANGL)=216.407 | | E(DIHE)=1994.092 E(IMPR)=65.722 E(VDW )=1291.396 E(ELEC)=-19083.357 | | E(HARM)=0.000 E(CDIH)=2.499 E(NCS )=0.000 E(NOE )=34.367 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 139 ------ stepsize= 0.0002 ----------------------- | Etotal =-15001.285 grad(E)=0.452 E(BOND)=477.869 E(ANGL)=216.256 | | E(DIHE)=1994.123 E(IMPR)=65.611 E(VDW )=1291.949 E(ELEC)=-19083.947 | | E(HARM)=0.000 E(CDIH)=2.515 E(NCS )=0.000 E(NOE )=34.337 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 140 ------ stepsize= 0.0001 ----------------------- | Etotal =-15001.336 grad(E)=0.621 E(BOND)=477.837 E(ANGL)=216.211 | | E(DIHE)=1994.140 E(IMPR)=65.637 E(VDW )=1292.215 E(ELEC)=-19084.225 | | E(HARM)=0.000 E(CDIH)=2.524 E(NCS )=0.000 E(NOE )=34.324 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 141 ------ stepsize= 0.0002 ----------------------- | Etotal =-15001.744 grad(E)=0.629 E(BOND)=477.643 E(ANGL)=216.189 | | E(DIHE)=1994.236 E(IMPR)=65.547 E(VDW )=1292.975 E(ELEC)=-19085.195 | | E(HARM)=0.000 E(CDIH)=2.575 E(NCS )=0.000 E(NOE )=34.285 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 142 ------ stepsize= 0.0000 ----------------------- | Etotal =-15001.757 grad(E)=0.529 E(BOND)=477.657 E(ANGL)=216.184 | | E(DIHE)=1994.221 E(IMPR)=65.514 E(VDW )=1292.862 E(ELEC)=-19085.052 | | E(HARM)=0.000 E(CDIH)=2.567 E(NCS )=0.000 E(NOE )=34.291 | | 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= 143 ------ stepsize= 0.0002 ----------------------- | Etotal =-15002.214 grad(E)=0.372 E(BOND)=477.484 E(ANGL)=216.255 | | E(DIHE)=1994.307 E(IMPR)=65.407 E(VDW )=1293.312 E(ELEC)=-19085.800 | | E(HARM)=0.000 E(CDIH)=2.561 E(NCS )=0.000 E(NOE )=34.260 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 144 ------ stepsize= 0.0002 ----------------------- | Etotal =-15002.363 grad(E)=0.522 E(BOND)=477.414 E(ANGL)=216.391 | | E(DIHE)=1994.399 E(IMPR)=65.416 E(VDW )=1293.763 E(ELEC)=-19086.534 | | E(HARM)=0.000 E(CDIH)=2.558 E(NCS )=0.000 E(NOE )=34.232 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 145 ------ stepsize= 0.0004 ----------------------- | Etotal =-15002.819 grad(E)=0.642 E(BOND)=477.229 E(ANGL)=216.545 | | E(DIHE)=1994.368 E(IMPR)=65.520 E(VDW )=1294.703 E(ELEC)=-19087.882 | | E(HARM)=0.000 E(CDIH)=2.524 E(NCS )=0.000 E(NOE )=34.174 | | 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= 146 ------ stepsize= -0.0001 ----------------------- | Etotal =-15002.843 grad(E)=0.516 E(BOND)=477.234 E(ANGL)=216.501 | | E(DIHE)=1994.370 E(IMPR)=65.446 E(VDW )=1294.528 E(ELEC)=-19087.636 | | E(HARM)=0.000 E(CDIH)=2.530 E(NCS )=0.000 E(NOE )=34.184 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 147 ------ stepsize= 0.0003 ----------------------- | Etotal =-15003.228 grad(E)=0.701 E(BOND)=476.928 E(ANGL)=216.301 | | E(DIHE)=1994.331 E(IMPR)=65.683 E(VDW )=1295.138 E(ELEC)=-19088.312 | | E(HARM)=0.000 E(CDIH)=2.545 E(NCS )=0.000 E(NOE )=34.157 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 148 ------ stepsize= 0.0000 ----------------------- | Etotal =-15003.241 grad(E)=0.585 E(BOND)=476.960 E(ANGL)=216.322 | | E(DIHE)=1994.337 E(IMPR)=65.602 E(VDW )=1295.041 E(ELEC)=-19088.206 | | E(HARM)=0.000 E(CDIH)=2.542 E(NCS )=0.000 E(NOE )=34.161 | | 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= 149 ------ stepsize= 0.0002 ----------------------- | Etotal =-15003.631 grad(E)=0.479 E(BOND)=476.726 E(ANGL)=216.068 | | E(DIHE)=1994.352 E(IMPR)=65.738 E(VDW )=1295.449 E(ELEC)=-19088.697 | | E(HARM)=0.000 E(CDIH)=2.576 E(NCS )=0.000 E(NOE )=34.156 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 150 ------ stepsize= 0.0000 ----------------------- | Etotal =-15003.631 grad(E)=0.468 E(BOND)=476.730 E(ANGL)=216.072 | | E(DIHE)=1994.352 E(IMPR)=65.730 E(VDW )=1295.440 E(ELEC)=-19088.686 | | E(HARM)=0.000 E(CDIH)=2.575 E(NCS )=0.000 E(NOE )=34.156 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 151 ------ stepsize= 0.0002 ----------------------- | Etotal =-15004.000 grad(E)=0.358 E(BOND)=476.625 E(ANGL)=215.947 | | E(DIHE)=1994.344 E(IMPR)=65.763 E(VDW )=1295.694 E(ELEC)=-19089.121 | | E(HARM)=0.000 E(CDIH)=2.578 E(NCS )=0.000 E(NOE )=34.170 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 152 ------ stepsize= 0.0002 ----------------------- | Etotal =-15004.113 grad(E)=0.534 E(BOND)=476.604 E(ANGL)=215.873 | | E(DIHE)=1994.338 E(IMPR)=65.891 E(VDW )=1295.939 E(ELEC)=-19089.528 | | E(HARM)=0.000 E(CDIH)=2.585 E(NCS )=0.000 E(NOE )=34.184 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 153 ------ stepsize= 0.0003 ----------------------- | Etotal =-15004.410 grad(E)=0.704 E(BOND)=476.823 E(ANGL)=216.049 | | E(DIHE)=1994.308 E(IMPR)=65.861 E(VDW )=1296.348 E(ELEC)=-19090.619 | | E(HARM)=0.000 E(CDIH)=2.572 E(NCS )=0.000 E(NOE )=34.248 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 154 ------ stepsize= -0.0001 ----------------------- | Etotal =-15004.462 grad(E)=0.486 E(BOND)=476.738 E(ANGL)=215.986 | | E(DIHE)=1994.315 E(IMPR)=65.779 E(VDW )=1296.233 E(ELEC)=-19090.317 | | E(HARM)=0.000 E(CDIH)=2.575 E(NCS )=0.000 E(NOE )=34.230 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 155 ------ stepsize= 0.0002 ----------------------- | Etotal =-15004.875 grad(E)=0.326 E(BOND)=476.982 E(ANGL)=216.147 | | E(DIHE)=1994.329 E(IMPR)=65.648 E(VDW )=1296.388 E(ELEC)=-19091.221 | | E(HARM)=0.000 E(CDIH)=2.567 E(NCS )=0.000 E(NOE )=34.285 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 156 ------ stepsize= 0.0002 ----------------------- | Etotal =-15004.974 grad(E)=0.437 E(BOND)=477.255 E(ANGL)=216.324 | | E(DIHE)=1994.343 E(IMPR)=65.622 E(VDW )=1296.515 E(ELEC)=-19091.927 | | E(HARM)=0.000 E(CDIH)=2.565 E(NCS )=0.000 E(NOE )=34.329 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 157 ------ stepsize= 0.0004 ----------------------- | Etotal =-15005.456 grad(E)=0.411 E(BOND)=477.446 E(ANGL)=216.064 | | E(DIHE)=1994.302 E(IMPR)=65.553 E(VDW )=1296.772 E(ELEC)=-19092.566 | | E(HARM)=0.000 E(CDIH)=2.578 E(NCS )=0.000 E(NOE )=34.394 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 158 ------ stepsize= 0.0001 ----------------------- | Etotal =-15005.469 grad(E)=0.483 E(BOND)=477.511 E(ANGL)=216.031 | | E(DIHE)=1994.295 E(IMPR)=65.570 E(VDW )=1296.823 E(ELEC)=-19092.688 | | E(HARM)=0.000 E(CDIH)=2.582 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 | ------------------------------------------------------------------------------- --------------- cycle= 159 ------ stepsize= 0.0004 ----------------------- | Etotal =-15005.699 grad(E)=0.894 E(BOND)=477.597 E(ANGL)=215.983 | | E(DIHE)=1994.072 E(IMPR)=65.853 E(VDW )=1297.152 E(ELEC)=-19093.433 | | E(HARM)=0.000 E(CDIH)=2.615 E(NCS )=0.000 E(NOE )=34.460 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 160 ------ stepsize= -0.0001 ----------------------- | Etotal =-15005.792 grad(E)=0.558 E(BOND)=477.536 E(ANGL)=215.981 | | E(DIHE)=1994.149 E(IMPR)=65.638 E(VDW )=1297.035 E(ELEC)=-19093.174 | | E(HARM)=0.000 E(CDIH)=2.603 E(NCS )=0.000 E(NOE )=34.441 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 161 ------ stepsize= 0.0002 ----------------------- | Etotal =-15006.168 grad(E)=0.386 E(BOND)=477.541 E(ANGL)=216.136 | | E(DIHE)=1994.024 E(IMPR)=65.573 E(VDW )=1297.248 E(ELEC)=-19093.775 | | E(HARM)=0.000 E(CDIH)=2.622 E(NCS )=0.000 E(NOE )=34.464 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 162 ------ stepsize= 0.0000 ----------------------- | Etotal =-15006.179 grad(E)=0.449 E(BOND)=477.558 E(ANGL)=216.178 | | E(DIHE)=1994.000 E(IMPR)=65.595 E(VDW )=1297.291 E(ELEC)=-19093.895 | | E(HARM)=0.000 E(CDIH)=2.626 E(NCS )=0.000 E(NOE )=34.468 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 163 ------ stepsize= 0.0002 ----------------------- | Etotal =-15006.542 grad(E)=0.318 E(BOND)=477.583 E(ANGL)=216.302 | | E(DIHE)=1993.884 E(IMPR)=65.589 E(VDW )=1297.446 E(ELEC)=-19094.443 | | E(HARM)=0.000 E(CDIH)=2.626 E(NCS )=0.000 E(NOE )=34.471 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 164 ------ stepsize= 0.0002 ----------------------- | Etotal =-15006.633 grad(E)=0.445 E(BOND)=477.666 E(ANGL)=216.447 | | E(DIHE)=1993.793 E(IMPR)=65.671 E(VDW )=1297.576 E(ELEC)=-19094.887 | | E(HARM)=0.000 E(CDIH)=2.627 E(NCS )=0.000 E(NOE )=34.474 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 165 ------ stepsize= 0.0004 ----------------------- | Etotal =-15007.033 grad(E)=0.534 E(BOND)=477.667 E(ANGL)=216.306 | | E(DIHE)=1993.897 E(IMPR)=65.623 E(VDW )=1297.801 E(ELEC)=-19095.382 | | E(HARM)=0.000 E(CDIH)=2.610 E(NCS )=0.000 E(NOE )=34.443 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 166 ------ stepsize= 0.0000 ----------------------- | Etotal =-15007.037 grad(E)=0.484 E(BOND)=477.656 E(ANGL)=216.312 | | E(DIHE)=1993.888 E(IMPR)=65.608 E(VDW )=1297.780 E(ELEC)=-19095.338 | | E(HARM)=0.000 E(CDIH)=2.611 E(NCS )=0.000 E(NOE )=34.446 | | 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= 167 ------ stepsize= 0.0003 ----------------------- | Etotal =-15007.310 grad(E)=0.641 E(BOND)=477.399 E(ANGL)=215.948 | | E(DIHE)=1993.864 E(IMPR)=65.794 E(VDW )=1298.003 E(ELEC)=-19095.321 | | E(HARM)=0.000 E(CDIH)=2.607 E(NCS )=0.000 E(NOE )=34.396 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 168 ------ stepsize= -0.0001 ----------------------- | Etotal =-15007.342 grad(E)=0.469 E(BOND)=477.443 E(ANGL)=216.026 | | E(DIHE)=1993.869 E(IMPR)=65.683 E(VDW )=1297.947 E(ELEC)=-19095.326 | | E(HARM)=0.000 E(CDIH)=2.608 E(NCS )=0.000 E(NOE )=34.408 | | 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= 169 ------ stepsize= 0.0002 ----------------------- | Etotal =-15007.710 grad(E)=0.346 E(BOND)=477.209 E(ANGL)=215.755 | | E(DIHE)=1993.778 E(IMPR)=65.673 E(VDW )=1298.116 E(ELEC)=-19095.234 | | E(HARM)=0.000 E(CDIH)=2.626 E(NCS )=0.000 E(NOE )=34.367 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 170 ------ stepsize= 0.0001 ----------------------- | Etotal =-15007.748 grad(E)=0.449 E(BOND)=477.147 E(ANGL)=215.659 | | E(DIHE)=1993.739 E(IMPR)=65.722 E(VDW )=1298.191 E(ELEC)=-19095.192 | | E(HARM)=0.000 E(CDIH)=2.635 E(NCS )=0.000 E(NOE )=34.350 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 171 ------ stepsize= 0.0003 ----------------------- | Etotal =-15008.009 grad(E)=0.707 E(BOND)=477.229 E(ANGL)=215.606 | | E(DIHE)=1993.748 E(IMPR)=65.834 E(VDW )=1298.266 E(ELEC)=-19095.681 | | E(HARM)=0.000 E(CDIH)=2.667 E(NCS )=0.000 E(NOE )=34.321 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 172 ------ stepsize= -0.0001 ----------------------- | Etotal =-15008.035 grad(E)=0.534 E(BOND)=477.194 E(ANGL)=215.608 | | E(DIHE)=1993.746 E(IMPR)=65.751 E(VDW )=1298.247 E(ELEC)=-19095.568 | | E(HARM)=0.000 E(CDIH)=2.659 E(NCS )=0.000 E(NOE )=34.328 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 173 ------ stepsize= 0.0002 ----------------------- | Etotal =-15008.381 grad(E)=0.343 E(BOND)=477.405 E(ANGL)=215.677 | | E(DIHE)=1993.728 E(IMPR)=65.778 E(VDW )=1298.231 E(ELEC)=-19096.188 | | E(HARM)=0.000 E(CDIH)=2.679 E(NCS )=0.000 E(NOE )=34.307 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 174 ------ stepsize= 0.0000 ----------------------- | Etotal =-15008.396 grad(E)=0.408 E(BOND)=477.479 E(ANGL)=215.708 | | E(DIHE)=1993.724 E(IMPR)=65.823 E(VDW )=1298.228 E(ELEC)=-19096.346 | | E(HARM)=0.000 E(CDIH)=2.685 E(NCS )=0.000 E(NOE )=34.302 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 175 ------ stepsize= 0.0002 ----------------------- | Etotal =-15008.705 grad(E)=0.296 E(BOND)=477.522 E(ANGL)=215.739 | | E(DIHE)=1993.711 E(IMPR)=65.845 E(VDW )=1298.145 E(ELEC)=-19096.610 | | E(HARM)=0.000 E(CDIH)=2.682 E(NCS )=0.000 E(NOE )=34.261 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 176 ------ stepsize= 0.0002 ----------------------- | Etotal =-15008.792 grad(E)=0.421 E(BOND)=477.623 E(ANGL)=215.808 | | E(DIHE)=1993.701 E(IMPR)=65.936 E(VDW )=1298.074 E(ELEC)=-19096.842 | | E(HARM)=0.000 E(CDIH)=2.682 E(NCS )=0.000 E(NOE )=34.226 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 177 ------ stepsize= 0.0004 ----------------------- | Etotal =-15009.068 grad(E)=0.624 E(BOND)=477.789 E(ANGL)=215.687 | | E(DIHE)=1993.717 E(IMPR)=65.911 E(VDW )=1297.930 E(ELEC)=-19096.883 | | E(HARM)=0.000 E(CDIH)=2.665 E(NCS )=0.000 E(NOE )=34.115 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 178 ------ stepsize= -0.0001 ----------------------- | Etotal =-15009.096 grad(E)=0.469 E(BOND)=477.731 E(ANGL)=215.702 | | E(DIHE)=1993.713 E(IMPR)=65.860 E(VDW )=1297.962 E(ELEC)=-19096.874 | | E(HARM)=0.000 E(CDIH)=2.669 E(NCS )=0.000 E(NOE )=34.140 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 179 ------ stepsize= 0.0002 ----------------------- | Etotal =-15009.364 grad(E)=0.510 E(BOND)=478.015 E(ANGL)=215.699 | | E(DIHE)=1993.753 E(IMPR)=65.723 E(VDW )=1297.763 E(ELEC)=-19097.032 | | E(HARM)=0.000 E(CDIH)=2.655 E(NCS )=0.000 E(NOE )=34.060 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 180 ------ stepsize= 0.0000 ----------------------- | Etotal =-15009.368 grad(E)=0.454 E(BOND)=477.978 E(ANGL)=215.695 | | E(DIHE)=1993.748 E(IMPR)=65.718 E(VDW )=1297.783 E(ELEC)=-19097.016 | | E(HARM)=0.000 E(CDIH)=2.656 E(NCS )=0.000 E(NOE )=34.069 | | 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= 181 ------ stepsize= 0.0002 ----------------------- | Etotal =-15009.680 grad(E)=0.353 E(BOND)=478.192 E(ANGL)=215.844 | | E(DIHE)=1993.756 E(IMPR)=65.598 E(VDW )=1297.551 E(ELEC)=-19097.293 | | E(HARM)=0.000 E(CDIH)=2.642 E(NCS )=0.000 E(NOE )=34.029 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 182 ------ stepsize= 0.0001 ----------------------- | Etotal =-15009.693 grad(E)=0.429 E(BOND)=478.263 E(ANGL)=215.893 | | E(DIHE)=1993.758 E(IMPR)=65.605 E(VDW )=1297.493 E(ELEC)=-19097.363 | | E(HARM)=0.000 E(CDIH)=2.639 E(NCS )=0.000 E(NOE )=34.019 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 183 ------ stepsize= 0.0003 ----------------------- | Etotal =-15010.024 grad(E)=0.381 E(BOND)=478.305 E(ANGL)=216.084 | | E(DIHE)=1993.752 E(IMPR)=65.619 E(VDW )=1297.259 E(ELEC)=-19097.681 | | E(HARM)=0.000 E(CDIH)=2.627 E(NCS )=0.000 E(NOE )=34.011 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 184 ------ stepsize= 0.0001 ----------------------- | Etotal =-15010.034 grad(E)=0.447 E(BOND)=478.331 E(ANGL)=216.133 | | E(DIHE)=1993.751 E(IMPR)=65.648 E(VDW )=1297.213 E(ELEC)=-19097.744 | | E(HARM)=0.000 E(CDIH)=2.626 E(NCS )=0.000 E(NOE )=34.009 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 185 ------ stepsize= 0.0003 ----------------------- | Etotal =-15010.252 grad(E)=0.576 E(BOND)=478.132 E(ANGL)=216.109 | | E(DIHE)=1993.726 E(IMPR)=65.768 E(VDW )=1296.973 E(ELEC)=-19097.595 | | E(HARM)=0.000 E(CDIH)=2.615 E(NCS )=0.000 E(NOE )=34.020 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 186 ------ stepsize= -0.0001 ----------------------- | Etotal =-15010.284 grad(E)=0.407 E(BOND)=478.168 E(ANGL)=216.105 | | E(DIHE)=1993.732 E(IMPR)=65.677 E(VDW )=1297.036 E(ELEC)=-19097.635 | | E(HARM)=0.000 E(CDIH)=2.617 E(NCS )=0.000 E(NOE )=34.017 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 187 ------ stepsize= 0.0002 ----------------------- | Etotal =-15010.563 grad(E)=0.300 E(BOND)=477.990 E(ANGL)=215.908 | | E(DIHE)=1993.753 E(IMPR)=65.692 E(VDW )=1296.854 E(ELEC)=-19097.399 | | E(HARM)=0.000 E(CDIH)=2.611 E(NCS )=0.000 E(NOE )=34.028 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 188 ------ stepsize= 0.0001 ----------------------- | Etotal =-15010.608 grad(E)=0.406 E(BOND)=477.924 E(ANGL)=215.815 | | E(DIHE)=1993.767 E(IMPR)=65.749 E(VDW )=1296.748 E(ELEC)=-19097.257 | | E(HARM)=0.000 E(CDIH)=2.609 E(NCS )=0.000 E(NOE )=34.036 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 189 ------ stepsize= 0.0003 ----------------------- | Etotal =-15010.782 grad(E)=0.706 E(BOND)=477.868 E(ANGL)=215.699 | | E(DIHE)=1993.681 E(IMPR)=65.956 E(VDW )=1296.450 E(ELEC)=-19097.116 | | E(HARM)=0.000 E(CDIH)=2.613 E(NCS )=0.000 E(NOE )=34.068 | | 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= 190 ------ stepsize= -0.0001 ----------------------- | Etotal =-15010.829 grad(E)=0.469 E(BOND)=477.867 E(ANGL)=215.724 | | E(DIHE)=1993.708 E(IMPR)=65.822 E(VDW )=1296.543 E(ELEC)=-19097.161 | | E(HARM)=0.000 E(CDIH)=2.612 E(NCS )=0.000 E(NOE )=34.058 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 191 ------ stepsize= 0.0002 ----------------------- | Etotal =-15011.112 grad(E)=0.295 E(BOND)=477.818 E(ANGL)=215.743 | | E(DIHE)=1993.580 E(IMPR)=65.811 E(VDW )=1296.324 E(ELEC)=-19097.092 | | E(HARM)=0.000 E(CDIH)=2.616 E(NCS )=0.000 E(NOE )=34.088 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 192 ------ stepsize= 0.0001 ----------------------- | Etotal =-15011.138 grad(E)=0.369 E(BOND)=477.825 E(ANGL)=215.768 | | E(DIHE)=1993.530 E(IMPR)=65.846 E(VDW )=1296.236 E(ELEC)=-19097.063 | | E(HARM)=0.000 E(CDIH)=2.618 E(NCS )=0.000 E(NOE )=34.101 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 544654 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 193 ------ stepsize= 0.0002 ----------------------- | Etotal =-15011.414 grad(E)=0.266 E(BOND)=477.680 E(ANGL)=215.791 | | E(DIHE)=1993.551 E(IMPR)=65.731 E(VDW )=1296.028 E(ELEC)=-19096.947 | | E(HARM)=0.000 E(CDIH)=2.616 E(NCS )=0.000 E(NOE )=34.136 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 194 ------ stepsize= 0.0002 ----------------------- | Etotal =-15011.506 grad(E)=0.369 E(BOND)=477.605 E(ANGL)=215.860 | | E(DIHE)=1993.574 E(IMPR)=65.673 E(VDW )=1295.823 E(ELEC)=-19096.829 | | E(HARM)=0.000 E(CDIH)=2.616 E(NCS )=0.000 E(NOE )=34.172 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 195 ------ stepsize= 0.0005 ----------------------- | Etotal =-15011.804 grad(E)=0.506 E(BOND)=477.347 E(ANGL)=215.495 | | E(DIHE)=1993.516 E(IMPR)=65.812 E(VDW )=1295.400 E(ELEC)=-19096.154 | | E(HARM)=0.000 E(CDIH)=2.559 E(NCS )=0.000 E(NOE )=34.222 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 196 ------ stepsize= -0.0001 ----------------------- | Etotal =-15011.815 grad(E)=0.421 E(BOND)=477.370 E(ANGL)=215.543 | | E(DIHE)=1993.525 E(IMPR)=65.763 E(VDW )=1295.467 E(ELEC)=-19096.263 | | E(HARM)=0.000 E(CDIH)=2.567 E(NCS )=0.000 E(NOE )=34.213 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 197 ------ stepsize= 0.0003 ----------------------- | Etotal =-15011.999 grad(E)=0.589 E(BOND)=477.490 E(ANGL)=215.436 | | E(DIHE)=1993.514 E(IMPR)=65.812 E(VDW )=1295.041 E(ELEC)=-19096.088 | | E(HARM)=0.000 E(CDIH)=2.553 E(NCS )=0.000 E(NOE )=34.243 | | 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= 198 ------ stepsize= -0.0001 ----------------------- | Etotal =-15012.035 grad(E)=0.407 E(BOND)=477.437 E(ANGL)=215.455 | | E(DIHE)=1993.516 E(IMPR)=65.743 E(VDW )=1295.162 E(ELEC)=-19096.139 | | E(HARM)=0.000 E(CDIH)=2.557 E(NCS )=0.000 E(NOE )=34.234 | | 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= 199 ------ stepsize= 0.0002 ----------------------- | Etotal =-15012.286 grad(E)=0.337 E(BOND)=477.607 E(ANGL)=215.586 | | E(DIHE)=1993.474 E(IMPR)=65.721 E(VDW )=1294.846 E(ELEC)=-19096.339 | | E(HARM)=0.000 E(CDIH)=2.571 E(NCS )=0.000 E(NOE )=34.248 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 200 ------ stepsize= 0.0000 ----------------------- | Etotal =-15012.294 grad(E)=0.400 E(BOND)=477.655 E(ANGL)=215.622 | | E(DIHE)=1993.466 E(IMPR)=65.742 E(VDW )=1294.778 E(ELEC)=-19096.382 | | E(HARM)=0.000 E(CDIH)=2.574 E(NCS )=0.000 E(NOE )=34.251 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum X-PLOR> X-PLOR> {*==========================================================================*} X-PLOR> {*======================= CHECK RESTRAINT VIOLATIONS =======================*} X-PLOR> {*==========================================================================*} X-PLOR> X-PLOR> print threshold=$accept.noe noe NOEPRI: RMS diff. = 0.020, #(violat.> 0.5)= 0 of 1732 NOEs NOEPRI: RMS diff. class NIL = 0.020, #(viol.> 0.5)= 0 of 1732 NOEs X-PLOR> evaluate ($v_noe = $violations) EVALUATE: symbol $V_NOE set to 0.000000E+00 (real) X-PLOR> print threshold=0.5 noe NOEPRI: RMS diff. = 0.020, #(violat.> 0.5)= 0 of 1732 NOEs NOEPRI: RMS diff. class NIL = 0.020, #(viol.> 0.5)= 0 of 1732 NOEs X-PLOR> evaluate ($v_noe_0.5 = $violations) EVALUATE: symbol $V_NOE_0.5 set to 0.000000E+00 (real) X-PLOR> print threshold=0.4 noe NOEPRI: RMS diff. = 0.020, #(violat.> 0.4)= 0 of 1732 NOEs NOEPRI: RMS diff. class NIL = 0.020, #(viol.> 0.4)= 0 of 1732 NOEs X-PLOR> evaluate ($v_noe_0.4 = $violations) EVALUATE: symbol $V_NOE_0.4 set to 0.000000E+00 (real) X-PLOR> print threshold=0.3 noe ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +++++++++++++++++++++++++++++++ CLASS NIL +++++++++++++++++++++++++++++++++++ for this class: SCALe= 50.000 AVERage=sum POTEntial=soft-square SQCOnstant= 1.000 SQEXponent= 2 SQOFfsets(+/-)= 0.000 0.000 SOEXponent= 1 RSWItch= 1.000 ASYMptote= 2.000 ========== spectrum 1 restraint 318 ========== set-i-atoms 34 LYS HN set-j-atoms 35 LEU HG R= 5.809 NOE= 0.00 (- 0.00/+ 5.50) Delta= -0.309 E(NOE)= 4.764 NOEPRI: RMS diff. = 0.020, #(violat.> 0.3)= 1 of 1732 NOEs NOEPRI: RMS diff. class NIL = 0.020, #(viol.> 0.3)= 1 of 1732 NOEs X-PLOR> evaluate ($v_noe_0.3 = $violations) EVALUATE: symbol $V_NOE_0.3 set to 1.00000 (real) X-PLOR> print threshold=0.2 noe ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +++++++++++++++++++++++++++++++ CLASS NIL +++++++++++++++++++++++++++++++++++ for this class: SCALe= 50.000 AVERage=sum POTEntial=soft-square SQCOnstant= 1.000 SQEXponent= 2 SQOFfsets(+/-)= 0.000 0.000 SOEXponent= 1 RSWItch= 1.000 ASYMptote= 2.000 ========== spectrum 1 restraint 318 ========== set-i-atoms 34 LYS HN set-j-atoms 35 LEU HG R= 5.809 NOE= 0.00 (- 0.00/+ 5.50) Delta= -0.309 E(NOE)= 4.764 ========== spectrum 1 restraint 763 ========== set-i-atoms 34 LYS HN set-j-atoms 34 LYS HB1 R= 3.263 NOE= 0.00 (- 0.00/+ 3.02) Delta= -0.243 E(NOE)= 2.949 NOEPRI: RMS diff. = 0.020, #(violat.> 0.2)= 2 of 1732 NOEs NOEPRI: RMS diff. class NIL = 0.020, #(viol.> 0.2)= 2 of 1732 NOEs X-PLOR> evaluate ($v_noe_0.2 = $violations) EVALUATE: symbol $V_NOE_0.2 set to 2.00000 (real) X-PLOR> print threshold=0.1 noe ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +++++++++++++++++++++++++++++++ CLASS NIL +++++++++++++++++++++++++++++++++++ for this class: SCALe= 50.000 AVERage=sum POTEntial=soft-square SQCOnstant= 1.000 SQEXponent= 2 SQOFfsets(+/-)= 0.000 0.000 SOEXponent= 1 RSWItch= 1.000 ASYMptote= 2.000 ========== spectrum 1 restraint 24 ========== set-i-atoms 11 THR HB set-j-atoms 12 ASN HN R= 3.087 NOE= 0.00 (- 0.00/+ 2.90) Delta= -0.187 E(NOE)= 1.749 ========== spectrum 1 restraint 57 ========== set-i-atoms 28 LEU HB2 set-j-atoms 29 ASN HN R= 3.653 NOE= 0.00 (- 0.00/+ 3.55) Delta= -0.103 E(NOE)= 0.532 ========== spectrum 1 restraint 80 ========== set-i-atoms 39 VAL HA set-j-atoms 41 THR HN R= 4.294 NOE= 0.00 (- 0.00/+ 4.17) Delta= -0.124 E(NOE)= 0.763 ========== spectrum 1 restraint 91 ========== set-i-atoms 45 SER HN set-j-atoms 45 SER HB1 R= 3.403 NOE= 0.00 (- 0.00/+ 3.27) Delta= -0.133 E(NOE)= 0.885 ========== spectrum 1 restraint 172 ========== set-i-atoms 90 ASP HN set-j-atoms 90 ASP HB2 R= 3.585 NOE= 0.00 (- 0.00/+ 3.39) Delta= -0.195 E(NOE)= 1.893 ========== spectrum 1 restraint 178 ========== set-i-atoms 52 ASP HB2 set-j-atoms 53 GLY HN R= 3.428 NOE= 0.00 (- 0.00/+ 3.24) Delta= -0.188 E(NOE)= 1.774 ========== spectrum 1 restraint 182 ========== set-i-atoms 70 ASP HB2 set-j-atoms 71 LEU HN R= 3.744 NOE= 0.00 (- 0.00/+ 3.64) Delta= -0.104 E(NOE)= 0.536 ========== spectrum 1 restraint 189 ========== set-i-atoms 31 LEU HA set-j-atoms 34 LYS HB1 R= 3.662 NOE= 0.00 (- 0.00/+ 3.52) Delta= -0.142 E(NOE)= 1.015 ========== spectrum 1 restraint 318 ========== set-i-atoms 34 LYS HN set-j-atoms 35 LEU HG R= 5.809 NOE= 0.00 (- 0.00/+ 5.50) Delta= -0.309 E(NOE)= 4.764 ========== spectrum 1 restraint 397 ========== set-i-atoms 50 LEU HG set-j-atoms 73 VAL HA R= 4.492 NOE= 0.00 (- 0.00/+ 4.38) Delta= -0.112 E(NOE)= 0.632 ========== spectrum 1 restraint 749 ========== set-i-atoms 45 SER HB1 set-j-atoms 46 MET HN R= 4.202 NOE= 0.00 (- 0.00/+ 4.10) Delta= -0.102 E(NOE)= 0.521 ========== spectrum 1 restraint 763 ========== set-i-atoms 34 LYS HN set-j-atoms 34 LYS HB1 R= 3.263 NOE= 0.00 (- 0.00/+ 3.02) Delta= -0.243 E(NOE)= 2.949 ========== spectrum 1 restraint 882 ========== set-i-atoms 67 SER HN set-j-atoms 69 LYS HN R= 4.677 NOE= 0.00 (- 0.00/+ 4.51) Delta= -0.167 E(NOE)= 1.397 ========== spectrum 1 restraint 944 ========== set-i-atoms 47 ARG HD1 set-j-atoms 48 ILE HN R= 5.657 NOE= 0.00 (- 0.00/+ 5.50) Delta= -0.157 E(NOE)= 1.229 ========== spectrum 1 restraint 1085 ========== set-i-atoms 10 THR HG21 10 THR HG22 10 THR HG23 set-j-atoms 12 ASN HN R= 6.638 NOE= 0.00 (- 0.00/+ 6.53) Delta= -0.108 E(NOE)= 0.587 ========== spectrum 1 restraint 1303 ========== set-i-atoms 19 GLU HN set-j-atoms 20 LYS HG1 20 LYS HG2 R= 6.493 NOE= 0.00 (- 0.00/+ 6.38) Delta= -0.113 E(NOE)= 0.643 NOEPRI: RMS diff. = 0.020, #(violat.> 0.1)= 16 of 1732 NOEs NOEPRI: RMS diff. class NIL = 0.020, #(viol.> 0.1)= 16 of 1732 NOEs X-PLOR> evaluate ($v_noe_0.1 = $violations) EVALUATE: symbol $V_NOE_0.1 set to 16.0000 (real) X-PLOR> evaluate ($rms_noe = $result) EVALUATE: symbol $RMS_NOE set to 0.198875E-01 (real) X-PLOR> X-PLOR> print threshold=$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= 0.609 X-PLOR> evaluate ($rms_cdih=$result) EVALUATE: symbol $RMS_CDIH set to 0.608817 (real) X-PLOR> evaluate ($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 $V_VEAN set to 0.000000E+00 (real) X-PLOR> X-PLOR> print thres=0.05 bonds (atom-i |atom-j ) dist. equil. delta energy const. ( 8 C | 9 N ) 1.276 1.329 -0.053 0.715 250.000 ( 10 C | 11 N ) 1.270 1.329 -0.059 0.872 250.000 ( 35 N | 35 CA ) 1.403 1.458 -0.055 0.747 250.000 ( 45 N | 45 CA ) 1.404 1.458 -0.054 0.726 250.000 ( 50 CB | 50 CG ) 1.586 1.530 0.056 0.797 250.000 ( 60 N | 60 CA ) 1.405 1.458 -0.053 0.692 250.000 ( 62 CA | 62 CB ) 1.595 1.540 0.055 0.765 250.000 ( 90 N | 90 CA ) 1.402 1.458 -0.056 0.780 250.000 (atom-i |atom-j ) dist. equil. delta energy const. Number of violations greater 0.050: 8 RMS deviation= 0.019 X-PLOR> evaluate ($rms_bonds=$result) EVALUATE: symbol $RMS_BONDS set to 0.190574E-01 (real) X-PLOR> evaluate ($v_bonds = $violations) EVALUATE: symbol $V_BONDS set to 8.00000 (real) X-PLOR> print thres=5. angles (atom-i |atom-j |atom-k ) angle equil. delta energy const. ( 2 N | 2 CA | 2 C ) 105.839 111.140 -5.301 2.140 250.000 ( 5 N | 5 CA | 5 CB ) 104.965 110.476 -5.511 2.313 250.000 ( 5 CA | 5 CB | 5 CG ) 119.651 113.875 5.777 2.541 250.000 ( 8 N | 8 CA | 8 C ) 105.527 111.140 -5.612 2.399 250.000 ( 11 N | 11 CA | 11 C ) 105.006 111.140 -6.134 2.865 250.000 ( 11 HB | 11 CB | 11 OG1 ) 115.442 108.693 6.749 0.694 50.000 ( 34 HN | 34 N | 34 CA ) 111.597 119.237 -7.640 0.889 50.000 ( 34 CA | 34 CB | 34 HB1 ) 115.997 109.283 6.713 0.686 50.000 ( 34 CA | 34 CB | 34 HB2 ) 101.368 109.283 -7.916 0.954 50.000 ( 34 HB1 | 34 CB | 34 HB2 ) 103.910 109.407 -5.497 0.460 50.000 ( 35 CB | 35 CG | 35 HG ) 97.596 109.249 -11.653 2.068 50.000 ( 35 HG | 35 CG | 35 CD1 ) 116.597 108.128 8.469 1.092 50.000 ( 47 HH11| 47 NH1 | 47 HH12) 114.764 120.002 -5.237 0.418 50.000 ( 50 CA | 50 CB | 50 CG ) 121.360 116.039 5.321 2.157 250.000 ( 51 N | 51 CA | 51 C ) 105.780 111.140 -5.360 2.188 250.000 ( 53 N | 53 CA | 53 C ) 106.097 112.500 -6.403 3.122 250.000 ( 62 N | 62 CA | 62 HA ) 102.290 108.051 -5.761 0.506 50.000 ( 62 HA | 62 CA | 62 C ) 103.695 108.991 -5.296 0.427 50.000 ( 61 C | 62 N | 62 CA ) 127.335 121.654 5.681 2.458 250.000 ( 67 HN | 67 N | 67 CA ) 114.222 119.237 -5.015 0.383 50.000 ( 67 CB | 67 OG | 67 HG ) 104.240 109.497 -5.257 0.421 50.000 ( 80 CD2 | 80 NE2 | 80 HE2 ) 119.377 125.505 -6.129 0.572 50.000 ( 80 HE2 | 80 NE2 | 80 CE1 ) 118.651 125.190 -6.539 0.651 50.000 ( 90 HN | 90 N | 90 CA ) 113.490 119.237 -5.747 0.503 50.000 (atom-i |atom-j |atom-k ) angle equil. delta energy const. Number of violations greater 5.000: 24 RMS deviation= 1.212 X-PLOR> evaluate ($rms_angles=$result) EVALUATE: symbol $RMS_ANGLES set to 1.21192 (real) X-PLOR> evaluate ($v_angles = $violations) EVALUATE: symbol $V_ANGLES set to 24.0000 (real) X-PLOR> print thres=5. impropers (atom-i |atom-j |atom-k |atom-L ) angle equil. delta energy const. period ( 1 CA | 1 C | 2 N | 2 CA ) 172.516 180.000 7.484 1.706 100.000 0 ( 2 CA | 2 C | 3 N | 3 CA ) -171.629 180.000 -8.371 2.135 100.000 0 ( 3 CA | 3 C | 4 N | 4 CA ) -174.949 180.000 -5.051 0.777 100.000 0 ( 5 CA | 5 C | 6 N | 6 CA ) 173.520 180.000 6.480 1.279 100.000 0 ( 7 CA | 7 C | 8 N | 8 CA ) 169.752 180.000 10.248 3.199 100.000 0 ( 8 CA | 8 C | 9 N | 9 CA ) -172.872 180.000 -7.128 1.548 100.000 0 ( 9 CA | 9 C | 10 N | 10 CA ) 174.946 180.000 5.054 0.778 100.000 0 ( 19 CA | 19 C | 20 N | 20 CA ) -173.509 180.000 -6.491 1.284 100.000 0 ( 35 CA | 35 C | 36 N | 36 CA ) 171.258 180.000 8.742 2.328 100.000 0 ( 42 CA | 42 C | 43 N | 43 CA ) -168.653 180.000 -11.347 3.922 100.000 0 ( 43 CA | 43 C | 44 N | 44 CA ) -173.878 180.000 -6.122 1.142 100.000 0 ( 45 CA | 45 C | 46 N | 46 CA ) -174.423 180.000 -5.577 0.947 100.000 0 ( 46 CA | 46 C | 47 N | 47 CA ) 173.789 180.000 6.211 1.175 100.000 0 ( 50 CA | 50 C | 51 N | 51 CA ) 170.491 180.000 9.509 2.754 100.000 0 ( 51 CA | 51 C | 52 N | 52 CA ) -167.788 180.000 -12.212 4.543 100.000 0 ( 52 CA | 52 C | 53 N | 53 CA ) 172.888 180.000 7.112 1.541 100.000 0 ( 53 CA | 53 C | 54 N | 54 CA ) 171.436 180.000 8.564 2.234 100.000 0 ( 54 CA | 54 C | 55 N | 55 CA ) -172.750 180.000 -7.250 1.601 100.000 0 ( 55 CA | 55 C | 56 N | 56 CA ) -173.800 180.000 -6.200 1.171 100.000 0 ( 62 CA | 62 C | 63 N | 63 CA ) 173.964 180.000 6.036 1.110 100.000 0 ( 70 CA | 70 C | 71 N | 71 CA ) 174.634 180.000 5.366 0.877 100.000 0 ( 77 CA | 77 C | 78 N | 78 CA ) -173.472 180.000 -6.528 1.298 100.000 0 (atom-i |atom-j |atom-k |atom-L ) angle equil. delta energy const. period Number of violations greater 5.000: 22 RMS deviation= 1.630 X-PLOR> evaluate ($rms_impropers=$result) EVALUATE: symbol $RMS_IMPROPERS set to 1.63009 (real) X-PLOR> evaluate ($v_impropers = $violations) EVALUATE: symbol $V_IMPROPERS set to 22.0000 (real) X-PLOR> X-PLOR> if ($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 4013 SELRPN> (not resname TIP* and not resname ANI) SELRPN: 1385 atoms have been selected out of 4013 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 148838 intra-atom interactions --------------- cycle= 1 -------------------------------------------------- | Etotal =-3381.433 grad(E)=2.798 E(BOND)=51.543 E(ANGL)=181.350 | | E(DIHE)=398.693 E(IMPR)=65.742 E(VDW )=-370.844 E(ELEC)=-3744.743 | | E(HARM)=0.000 E(CDIH)=2.574 E(NCS )=0.000 E(NOE )=34.251 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- 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 4013 ASSFIL: file /u/lytle/celegans5073/9valid/c192/refined_input/refined_18.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= 4013 current= 0 HEAP: maximum use= 2264725 current use= 822672 X-PLOR: total CPU time= 756.6200 s X-PLOR: entry time at 18:09:48 3-Mar-04 X-PLOR: exit time at 18:22:25 3-Mar-04