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 18:09:33 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_15.pdb" ) EVALUATE: symbol $PDB.IN.FILE.1 set to "INPUTCOORDINATES:analyzed_15.pdb" (string) X-PLOR> X-PLOR>{* output coordinate file(s) *} X-PLOR>evaluate ( $pdb.out.file.1 = "OUTPUTCOORDINATES:refined_15.pdb" ) EVALUATE: symbol $PDB.OUT.FILE.1 set to "OUTPUTCOORDINATES:refined_15.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_15" COOR>REMARK Structure NOT ACCEPTED COOR>REMARK E-overall: 1205.01 COOR>REMARK E-NOE_restraints: 100.057 COOR>REMARK E-CDIH_restraints: 1.07508 COOR>REMARK E-COUP_restraints: 0 COOR>REMARK E-SANI_restraints: 0 COOR>REMARK E-VEAN_restraints: 0 COOR>REMARK RMS-NOE_restraints: 3.468775E-02 COOR>REMARK RMS-CDIH_restraints: 0.393437 COOR>REMARK RMS-COUP_restraints: 0 COOR>REMARK RMS-SANI_restraints: 0 COOR>REMARK RMS-VEAN_restraints: 0 COOR>REMARK NOE Acceptance criterium: 0.5 COOR>REMARK NOE violations > 0.5: 1 COOR>REMARK All NOE viol. (>0.5,0.4,0.3,0.2,0.1A): 1 1 1 1 14 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 18:01:44 created by user: COOR>ATOM 1 HA MET 1 2.748 -0.842 -1.238 1.00 0.00 COOR>ATOM 2 CB MET 1 1.106 -0.135 -2.423 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: waterrefine15.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($dyncount)) X-PLOR> X-PLOR>!-------------------------------------------------- X-PLOR>! read in the same box of water several times, and move it around X-PLOR>! so as to cover all the space around the site of interest. X-PLOR>! take into account box offset X-PLOR> X-PLOR>vector show max (x) ((not resn tip3) and not resn ani) VECTOR: maximum of selected elements = 17.008000 X-PLOR>evaluate ($xmax = $result) X-PLOR>vector show min (x) ((not resn tip3) and not resn ani) VECTOR: minimum of selected elements = -14.502000 X-PLOR>evaluate ($xmin = $result) X-PLOR> X-PLOR>vector show max (y) ((not resn tip3) and not resn ani) VECTOR: maximum of selected elements = 44.560000 X-PLOR>evaluate ($ymax = $result) X-PLOR>vector show min (y) ((not resn tip3) and not resn ani) VECTOR: minimum of selected elements = -3.325000 X-PLOR>evaluate ($ymin = $result) X-PLOR> X-PLOR>vector show max (z) ((not resn tip3) and not resn ani) VECTOR: maximum of selected elements = 10.645000 X-PLOR>evaluate ($zmax = $result) X-PLOR>vector show min (z) ((not resn tip3) and not resn ani) VECTOR: minimum of selected elements = -21.197000 X-PLOR>evaluate ($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= 1397(MAXA= 36000) NBOND= 1400(MAXB= 36000) NTHETA= 2530(MAXT= 36000) NGRP= 96(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= 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) XPLOR: current counts (number in parenthesis is maximum) NATOM= 1430(MAXA= 36000) NBOND= 1422(MAXB= 36000) NTHETA= 2541(MAXT= 36000) NGRP= 107(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= 2078(MAXA= 36000) NBOND= 1854(MAXB= 36000) NTHETA= 2757(MAXT= 36000) NGRP= 323(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= 1430(MAXA= 36000) NBOND= 1422(MAXB= 36000) NTHETA= 2541(MAXT= 36000) NGRP= 107(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= 2078(MAXA= 36000) NBOND= 1854(MAXB= 36000) NTHETA= 2757(MAXT= 36000) NGRP= 323(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= 1532(MAXA= 36000) NBOND= 1490(MAXB= 36000) NTHETA= 2575(MAXT= 36000) NGRP= 141(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= 2180(MAXA= 36000) NBOND= 1922(MAXB= 36000) NTHETA= 2791(MAXT= 36000) NGRP= 357(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= 1709(MAXA= 36000) NBOND= 1608(MAXB= 36000) NTHETA= 2634(MAXT= 36000) NGRP= 200(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= 2357(MAXA= 36000) NBOND= 2040(MAXB= 36000) NTHETA= 2850(MAXT= 36000) NGRP= 416(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= 1781(MAXA= 36000) NBOND= 1656(MAXB= 36000) NTHETA= 2658(MAXT= 36000) NGRP= 224(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= 2429(MAXA= 36000) NBOND= 2088(MAXB= 36000) NTHETA= 2874(MAXT= 36000) NGRP= 440(MAXGRP= 36000) NPHI= 2186(MAXP= 60000) NIMPHI= 682(MAXIMP= 24000) NDON= 155(MAXPAD= 10000) NACC= 146(MAXPAD= 10000) NNB= 522(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 1859(MAXA= 36000) NBOND= 1708(MAXB= 36000) NTHETA= 2684(MAXT= 36000) NGRP= 250(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= 2507(MAXA= 36000) NBOND= 2140(MAXB= 36000) NTHETA= 2900(MAXT= 36000) NGRP= 466(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= 2090(MAXA= 36000) NBOND= 1862(MAXB= 36000) NTHETA= 2761(MAXT= 36000) NGRP= 327(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= 2738(MAXA= 36000) NBOND= 2294(MAXB= 36000) NTHETA= 2977(MAXT= 36000) NGRP= 543(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= 2150(MAXA= 36000) NBOND= 1902(MAXB= 36000) NTHETA= 2781(MAXT= 36000) NGRP= 347(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= 2798(MAXA= 36000) NBOND= 2334(MAXB= 36000) NTHETA= 2997(MAXT= 36000) NGRP= 563(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= 2156(MAXA= 36000) NBOND= 1906(MAXB= 36000) NTHETA= 2783(MAXT= 36000) NGRP= 349(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= 2804(MAXA= 36000) NBOND= 2338(MAXB= 36000) NTHETA= 2999(MAXT= 36000) NGRP= 565(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= 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= 2231(MAXA= 36000) NBOND= 1956(MAXB= 36000) NTHETA= 2808(MAXT= 36000) NGRP= 374(MAXGRP= 36000) NPHI= 2186(MAXP= 60000) NIMPHI= 682(MAXIMP= 24000) NDON= 155(MAXPAD= 10000) NACC= 146(MAXPAD= 10000) NNB= 522(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2879(MAXA= 36000) NBOND= 2388(MAXB= 36000) NTHETA= 3024(MAXT= 36000) NGRP= 590(MAXGRP= 36000) NPHI= 2186(MAXP= 60000) NIMPHI= 682(MAXIMP= 24000) NDON= 155(MAXPAD= 10000) NACC= 146(MAXPAD= 10000) NNB= 522(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2480(MAXA= 36000) NBOND= 2122(MAXB= 36000) NTHETA= 2891(MAXT= 36000) NGRP= 457(MAXGRP= 36000) NPHI= 2186(MAXP= 60000) NIMPHI= 682(MAXIMP= 24000) NDON= 155(MAXPAD= 10000) NACC= 146(MAXPAD= 10000) NNB= 522(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3128(MAXA= 36000) NBOND= 2554(MAXB= 36000) NTHETA= 3107(MAXT= 36000) NGRP= 673(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= 2492(MAXA= 36000) NBOND= 2130(MAXB= 36000) NTHETA= 2895(MAXT= 36000) NGRP= 461(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= 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) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2684(MAXA= 36000) NBOND= 2258(MAXB= 36000) NTHETA= 2959(MAXT= 36000) NGRP= 525(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= 3332(MAXA= 36000) NBOND= 2690(MAXB= 36000) NTHETA= 3175(MAXT= 36000) NGRP= 741(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= 2732(MAXA= 36000) NBOND= 2290(MAXB= 36000) NTHETA= 2975(MAXT= 36000) NGRP= 541(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= 3380(MAXA= 36000) NBOND= 2722(MAXB= 36000) NTHETA= 3191(MAXT= 36000) NGRP= 757(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= 2876(MAXA= 36000) NBOND= 2386(MAXB= 36000) NTHETA= 3023(MAXT= 36000) NGRP= 589(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= 3524(MAXA= 36000) NBOND= 2818(MAXB= 36000) NTHETA= 3239(MAXT= 36000) NGRP= 805(MAXGRP= 36000) NPHI= 2186(MAXP= 60000) NIMPHI= 682(MAXIMP= 24000) NDON= 155(MAXPAD= 10000) NACC= 146(MAXPAD= 10000) NNB= 522(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3071(MAXA= 36000) NBOND= 2516(MAXB= 36000) NTHETA= 3088(MAXT= 36000) NGRP= 654(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= 3719(MAXA= 36000) NBOND= 2948(MAXB= 36000) NTHETA= 3304(MAXT= 36000) NGRP= 870(MAXGRP= 36000) NPHI= 2186(MAXP= 60000) NIMPHI= 682(MAXIMP= 24000) NDON= 155(MAXPAD= 10000) NACC= 146(MAXPAD= 10000) NNB= 522(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3209(MAXA= 36000) NBOND= 2608(MAXB= 36000) NTHETA= 3134(MAXT= 36000) NGRP= 700(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= 3857(MAXA= 36000) NBOND= 3040(MAXB= 36000) NTHETA= 3350(MAXT= 36000) NGRP= 916(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= 3329(MAXA= 36000) NBOND= 2688(MAXB= 36000) NTHETA= 3174(MAXT= 36000) NGRP= 740(MAXGRP= 36000) NPHI= 2186(MAXP= 60000) NIMPHI= 682(MAXIMP= 24000) NDON= 155(MAXPAD= 10000) NACC= 146(MAXPAD= 10000) NNB= 522(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3977(MAXA= 36000) NBOND= 3120(MAXB= 36000) NTHETA= 3390(MAXT= 36000) NGRP= 956(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= 3497(MAXA= 36000) NBOND= 2800(MAXB= 36000) NTHETA= 3230(MAXT= 36000) NGRP= 796(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= 4145(MAXA= 36000) NBOND= 3232(MAXB= 36000) NTHETA= 3446(MAXT= 36000) NGRP= 1012(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= 3497(MAXA= 36000) NBOND= 2800(MAXB= 36000) NTHETA= 3230(MAXT= 36000) NGRP= 796(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= 4145(MAXA= 36000) NBOND= 3232(MAXB= 36000) NTHETA= 3446(MAXT= 36000) NGRP= 1012(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= 3497(MAXA= 36000) NBOND= 2800(MAXB= 36000) NTHETA= 3230(MAXT= 36000) NGRP= 796(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= 4145(MAXA= 36000) NBOND= 3232(MAXB= 36000) NTHETA= 3446(MAXT= 36000) NGRP= 1012(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= 3512(MAXA= 36000) NBOND= 2810(MAXB= 36000) NTHETA= 3235(MAXT= 36000) NGRP= 801(MAXGRP= 36000) NPHI= 2186(MAXP= 60000) NIMPHI= 682(MAXIMP= 24000) NDON= 155(MAXPAD= 10000) NACC= 146(MAXPAD= 10000) NNB= 522(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4160(MAXA= 36000) NBOND= 3242(MAXB= 36000) NTHETA= 3451(MAXT= 36000) NGRP= 1017(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= 3512(MAXA= 36000) NBOND= 2810(MAXB= 36000) NTHETA= 3235(MAXT= 36000) NGRP= 801(MAXGRP= 36000) NPHI= 2186(MAXP= 60000) NIMPHI= 682(MAXIMP= 24000) NDON= 155(MAXPAD= 10000) NACC= 146(MAXPAD= 10000) NNB= 522(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4160(MAXA= 36000) NBOND= 3242(MAXB= 36000) NTHETA= 3451(MAXT= 36000) NGRP= 1017(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= 3578(MAXA= 36000) NBOND= 2854(MAXB= 36000) NTHETA= 3257(MAXT= 36000) NGRP= 823(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= 4226(MAXA= 36000) NBOND= 3286(MAXB= 36000) NTHETA= 3473(MAXT= 36000) NGRP= 1039(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= 3752(MAXA= 36000) NBOND= 2970(MAXB= 36000) NTHETA= 3315(MAXT= 36000) NGRP= 881(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= 4400(MAXA= 36000) NBOND= 3402(MAXB= 36000) NTHETA= 3531(MAXT= 36000) NGRP= 1097(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= 3764(MAXA= 36000) NBOND= 2978(MAXB= 36000) NTHETA= 3319(MAXT= 36000) NGRP= 885(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= 4412(MAXA= 36000) NBOND= 3410(MAXB= 36000) NTHETA= 3535(MAXT= 36000) NGRP= 1101(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= 3839(MAXA= 36000) NBOND= 3028(MAXB= 36000) NTHETA= 3344(MAXT= 36000) NGRP= 910(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= 4487(MAXA= 36000) NBOND= 3460(MAXB= 36000) NTHETA= 3560(MAXT= 36000) NGRP= 1126(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= 4004(MAXA= 36000) NBOND= 3138(MAXB= 36000) NTHETA= 3399(MAXT= 36000) NGRP= 965(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= 4652(MAXA= 36000) NBOND= 3570(MAXB= 36000) NTHETA= 3615(MAXT= 36000) NGRP= 1181(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= 4034(MAXA= 36000) NBOND= 3158(MAXB= 36000) NTHETA= 3409(MAXT= 36000) NGRP= 975(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= 4682(MAXA= 36000) NBOND= 3590(MAXB= 36000) NTHETA= 3625(MAXT= 36000) NGRP= 1191(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= 4034(MAXA= 36000) NBOND= 3158(MAXB= 36000) NTHETA= 3409(MAXT= 36000) NGRP= 975(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= 4682(MAXA= 36000) NBOND= 3590(MAXB= 36000) NTHETA= 3625(MAXT= 36000) NGRP= 1191(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= 4034(MAXA= 36000) NBOND= 3158(MAXB= 36000) NTHETA= 3409(MAXT= 36000) NGRP= 975(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= 4682(MAXA= 36000) NBOND= 3590(MAXB= 36000) NTHETA= 3625(MAXT= 36000) NGRP= 1191(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= 4034(MAXA= 36000) NBOND= 3158(MAXB= 36000) NTHETA= 3409(MAXT= 36000) NGRP= 975(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= 4034(MAXA= 36000) NBOND= 3158(MAXB= 36000) NTHETA= 3409(MAXT= 36000) NGRP= 975(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 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 2 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 2 atoms have been selected out of 4034 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 4034 SELRPN: 2 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 2 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 2 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 2 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 2 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 2 atoms have been selected out of 4034 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 4034 SELRPN: 2 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 2 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 2 atoms have been selected out of 4034 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 4034 SELRPN: 2 atoms have been selected out of 4034 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 4034 SELRPN: 2 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 2 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 2 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 2 atoms have been selected out of 4034 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 4034 SELRPN: 2 atoms have been selected out of 4034 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 4034 SELRPN: 2 atoms have been selected out of 4034 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 4034 SELRPN: 2 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 2 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 2 atoms have been selected out of 4034 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 4034 SELRPN: 2 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 2 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 2 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 2 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 2 atoms have been selected out of 4034 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 4034 SELRPN: 2 atoms have been selected out of 4034 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 4034 SELRPN: 2 atoms have been selected out of 4034 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 4034 SELRPN: 2 atoms have been selected out of 4034 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 4034 SELRPN: 2 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 2 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 2 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 2 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 2 atoms have been selected out of 4034 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 4034 SELRPN: 2 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 2 atoms have been selected out of 4034 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 4034 SELRPN: 2 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 2 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 2 atoms have been selected out of 4034 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 4034 SELRPN: 2 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 2 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 2 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 2 atoms have been selected out of 4034 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 4034 SELRPN: 2 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 3 atoms have been selected out of 4034 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 4034 SELRPN: 3 atoms have been selected out of 4034 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 4034 SELRPN: 3 atoms have been selected out of 4034 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 4034 SELRPN: 3 atoms have been selected out of 4034 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 4034 SELRPN: 3 atoms have been selected out of 4034 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 4034 SELRPN: 3 atoms have been selected out of 4034 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 4034 SELRPN: 3 atoms have been selected out of 4034 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 4034 SELRPN: 3 atoms have been selected out of 4034 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 4034 SELRPN: 3 atoms have been selected out of 4034 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 4034 SELRPN: 3 atoms have been selected out of 4034 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 4034 SELRPN: 3 atoms have been selected out of 4034 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 4034 SELRPN: 3 atoms have been selected out of 4034 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 4034 SELRPN: 3 atoms have been selected out of 4034 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 4034 SELRPN: 3 atoms have been selected out of 4034 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 4034 SELRPN: 3 atoms have been selected out of 4034 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 4034 SELRPN: 3 atoms have been selected out of 4034 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 4034 SELRPN: 3 atoms have been selected out of 4034 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 4034 SELRPN: 3 atoms have been selected out of 4034 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 4034 SELRPN: 3 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 2 atoms have been selected out of 4034 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 4034 SELRPN: 3 atoms have been selected out of 4034 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 4034 SELRPN: 3 atoms have been selected out of 4034 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 4034 SELRPN: 3 atoms have been selected out of 4034 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 4034 SELRPN: 3 atoms have been selected out of 4034 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 4034 SELRPN: 3 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 3 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 2 atoms have been selected out of 4034 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 4034 SELRPN: 2 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 3 atoms have been selected out of 4034 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 4034 SELRPN: 3 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 3 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 2 atoms have been selected out of 4034 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 4034 SELRPN: 2 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 2 atoms have been selected out of 4034 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 4034 SELRPN: 3 atoms have been selected out of 4034 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 4034 SELRPN: 3 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 3 atoms have been selected out of 4034 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 4034 SELRPN: 3 atoms have been selected out of 4034 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 4034 SELRPN: 3 atoms have been selected out of 4034 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 4034 SELRPN: 3 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 3 atoms have been selected out of 4034 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 4034 SELRPN: 3 atoms have been selected out of 4034 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 4034 SELRPN: 3 atoms have been selected out of 4034 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 4034 SELRPN: 3 atoms have been selected out of 4034 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 4034 SELRPN: 3 atoms have been selected out of 4034 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 4034 SELRPN: 3 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 3 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 3 atoms have been selected out of 4034 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 4034 SELRPN: 3 atoms have been selected out of 4034 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 4034 SELRPN: 3 atoms have been selected out of 4034 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 4034 SELRPN: 3 atoms have been selected out of 4034 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 4034 SELRPN: 3 atoms have been selected out of 4034 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 4034 SELRPN: 3 atoms have been selected out of 4034 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 4034 SELRPN: 3 atoms have been selected out of 4034 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 4034 SELRPN: 3 atoms have been selected out of 4034 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 4034 SELRPN: 3 atoms have been selected out of 4034 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 4034 SELRPN: 3 atoms have been selected out of 4034 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 4034 SELRPN: 3 atoms have been selected out of 4034 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 4034 SELRPN: 3 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 3 atoms have been selected out of 4034 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 4034 SELRPN: 3 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 3 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 3 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 3 atoms have been selected out of 4034 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 4034 SELRPN: 3 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 3 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 3 atoms have been selected out of 4034 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 4034 SELRPN: 3 atoms have been selected out of 4034 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 4034 SELRPN: 3 atoms have been selected out of 4034 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 4034 SELRPN: 3 atoms have been selected out of 4034 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 4034 SELRPN: 3 atoms have been selected out of 4034 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 4034 SELRPN: 3 atoms have been selected out of 4034 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 4034 SELRPN: 3 atoms have been selected out of 4034 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 4034 SELRPN: 3 atoms have been selected out of 4034 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 4034 SELRPN: 3 atoms have been selected out of 4034 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 4034 SELRPN: 3 atoms have been selected out of 4034 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 4034 SELRPN: 3 atoms have been selected out of 4034 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 4034 SELRPN: 3 atoms have been selected out of 4034 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 4034 SELRPN: 3 atoms have been selected out of 4034 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 4034 SELRPN: 3 atoms have been selected out of 4034 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 4034 SELRPN: 3 atoms have been selected out of 4034 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 4034 SELRPN: 3 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 3 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 3 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 3 atoms have been selected out of 4034 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 4034 SELRPN: 3 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 3 atoms have been selected out of 4034 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 4034 SELRPN: 3 atoms have been selected out of 4034 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 4034 SELRPN: 3 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 3 atoms have been selected out of 4034 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 4034 SELRPN: 3 atoms have been selected out of 4034 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 4034 SELRPN: 3 atoms have been selected out of 4034 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 4034 SELRPN: 3 atoms have been selected out of 4034 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 4034 SELRPN: 3 atoms have been selected out of 4034 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 4034 SELRPN: 3 atoms have been selected out of 4034 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 4034 SELRPN: 3 atoms have been selected out of 4034 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 4034 SELRPN: 3 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 3 atoms have been selected out of 4034 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 4034 SELRPN: 3 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 3 atoms have been selected out of 4034 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 4034 SELRPN: 3 atoms have been selected out of 4034 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 4034 SELRPN: 3 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 3 atoms have been selected out of 4034 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 4034 SELRPN: 3 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 3 atoms have been selected out of 4034 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 4034 SELRPN: 3 atoms have been selected out of 4034 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 4034 SELRPN: 3 atoms have been selected out of 4034 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 4034 SELRPN: 3 atoms have been selected out of 4034 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 4034 SELRPN: 3 atoms have been selected out of 4034 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 4034 SELRPN: 3 atoms have been selected out of 4034 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 4034 SELRPN: 3 atoms have been selected out of 4034 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 4034 SELRPN: 3 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 3 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 3 atoms have been selected out of 4034 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 4034 SELRPN: 3 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 3 atoms have been selected out of 4034 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 4034 SELRPN: 3 atoms have been selected out of 4034 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 4034 SELRPN: 3 atoms have been selected out of 4034 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 4034 SELRPN: 3 atoms have been selected out of 4034 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 4034 SELRPN: 3 atoms have been selected out of 4034 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 4034 SELRPN: 3 atoms have been selected out of 4034 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 4034 SELRPN: 3 atoms have been selected out of 4034 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 4034 SELRPN: 3 atoms have been selected out of 4034 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 4034 SELRPN: 3 atoms have been selected out of 4034 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 4034 SELRPN: 3 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 3 atoms have been selected out of 4034 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 4034 SELRPN: 3 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 2 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 2 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 2 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 2 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 2 atoms have been selected out of 4034 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 4034 SELRPN: 2 atoms have been selected out of 4034 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 4034 SELRPN: 2 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 2 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 2 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 2 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 2 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 2 atoms have been selected out of 4034 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 4034 SELRPN: 2 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 2 atoms have been selected out of 4034 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 4034 SELRPN: 2 atoms have been selected out of 4034 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 4034 SELRPN: 2 atoms have been selected out of 4034 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 4034 SELRPN: 2 atoms have been selected out of 4034 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 4034 SELRPN: 2 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 2 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 2 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 2 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 3 atoms have been selected out of 4034 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 4034 SELRPN: 3 atoms have been selected out of 4034 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 4034 SELRPN: 3 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 3 atoms have been selected out of 4034 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 4034 SELRPN: 3 atoms have been selected out of 4034 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 4034 SELRPN: 3 atoms have been selected out of 4034 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 4034 SELRPN: 3 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 3 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 3 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 3 atoms have been selected out of 4034 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 4034 SELRPN: 3 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 3 atoms have been selected out of 4034 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 4034 SELRPN: 3 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 3 atoms have been selected out of 4034 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 4034 SELRPN: 3 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 3 atoms have been selected out of 4034 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 4034 SELRPN: 3 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 3 atoms have been selected out of 4034 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 4034 SELRPN: 3 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 3 atoms have been selected out of 4034 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 4034 SELRPN: 3 atoms have been selected out of 4034 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 4034 SELRPN: 3 atoms have been selected out of 4034 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 4034 SELRPN: 3 atoms have been selected out of 4034 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 4034 SELRPN: 3 atoms have been selected out of 4034 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 4034 SELRPN: 3 atoms have been selected out of 4034 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 4034 SELRPN: 3 atoms have been selected out of 4034 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 4034 SELRPN: 3 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 3 atoms have been selected out of 4034 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 4034 SELRPN: 3 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 3 atoms have been selected out of 4034 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 4034 SELRPN: 3 atoms have been selected out of 4034 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 4034 SELRPN: 3 atoms have been selected out of 4034 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 4034 SELRPN: 3 atoms have been selected out of 4034 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 4034 SELRPN: 3 atoms have been selected out of 4034 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 4034 SELRPN: 3 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 3 atoms have been selected out of 4034 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 4034 SELRPN: 3 atoms have been selected out of 4034 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 4034 SELRPN: 3 atoms have been selected out of 4034 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 4034 SELRPN: 3 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 2 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 2 atoms have been selected out of 4034 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 4034 SELRPN: 2 atoms have been selected out of 4034 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 4034 SELRPN: 2 atoms have been selected out of 4034 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 4034 SELRPN: 2 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 2 atoms have been selected out of 4034 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 4034 SELRPN: 2 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 2 atoms have been selected out of 4034 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 4034 SELRPN: 2 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 2 atoms have been selected out of 4034 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 4034 SELRPN: 2 atoms have been selected out of 4034 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 4034 SELRPN: 2 atoms have been selected out of 4034 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 4034 SELRPN: 2 atoms have been selected out of 4034 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 4034 SELRPN: 2 atoms have been selected out of 4034 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 4034 SELRPN: 2 atoms have been selected out of 4034 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 4034 SELRPN: 2 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 2 atoms have been selected out of 4034 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 4034 SELRPN: 2 atoms have been selected out of 4034 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 4034 SELRPN: 2 atoms have been selected out of 4034 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 4034 SELRPN: 2 atoms have been selected out of 4034 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 4034 SELRPN: 2 atoms have been selected out of 4034 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 4034 SELRPN: 2 atoms have been selected out of 4034 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 4034 SELRPN: 2 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 2 atoms have been selected out of 4034 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 4034 SELRPN: 2 atoms have been selected out of 4034 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 4034 SELRPN: 3 atoms have been selected out of 4034 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 4034 SELRPN: 3 atoms have been selected out of 4034 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 4034 SELRPN: 2 atoms have been selected out of 4034 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 4034 SELRPN: 3 atoms have been selected out of 4034 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 4034 SELRPN: 3 atoms have been selected out of 4034 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 4034 SELRPN: 2 atoms have been selected out of 4034 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 4034 SELRPN: 2 atoms have been selected out of 4034 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 4034 SELRPN: 6 atoms have been selected out of 4034 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 4034 SELRPN: 6 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 6 atoms have been selected out of 4034 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 4034 SELRPN: 2 atoms have been selected out of 4034 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 4034 SELRPN: 2 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 2 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 2 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 2 atoms have been selected out of 4034 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 4034 SELRPN: 2 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 2 atoms have been selected out of 4034 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 4034 SELRPN: 2 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 2 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 2 atoms have been selected out of 4034 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 4034 SELRPN: 2 atoms have been selected out of 4034 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 4034 SELRPN: 6 atoms have been selected out of 4034 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 4034 SELRPN: 6 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 6 atoms have been selected out of 4034 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 4034 SELRPN: 6 atoms have been selected out of 4034 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 4034 SELRPN: 2 atoms have been selected out of 4034 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 4034 SELRPN: 6 atoms have been selected out of 4034 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 4034 SELRPN: 6 atoms have been selected out of 4034 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 4034 SELRPN: 2 atoms have been selected out of 4034 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 4034 SELRPN: 2 atoms have been selected out of 4034 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 4034 SELRPN: 6 atoms have been selected out of 4034 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 4034 SELRPN: 6 atoms have been selected out of 4034 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 4034 SELRPN: 2 atoms have been selected out of 4034 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 4034 SELRPN: 2 atoms have been selected out of 4034 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 4034 SELRPN: 6 atoms have been selected out of 4034 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 4034 SELRPN: 2 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 2 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 2 atoms have been selected out of 4034 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 4034 SELRPN: 2 atoms have been selected out of 4034 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 4034 SELRPN: 2 atoms have been selected out of 4034 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 4034 SELRPN: 2 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 2 atoms have been selected out of 4034 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 4034 SELRPN: 2 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 2 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 2 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 2 atoms have been selected out of 4034 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 4034 SELRPN: 2 atoms have been selected out of 4034 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 4034 SELRPN: 2 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 2 atoms have been selected out of 4034 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 4034 SELRPN: 2 atoms have been selected out of 4034 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 4034 SELRPN: 2 atoms have been selected out of 4034 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 4034 SELRPN: 2 atoms have been selected out of 4034 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 4034 SELRPN: 2 atoms have been selected out of 4034 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 4034 SELRPN: 6 atoms have been selected out of 4034 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 4034 SELRPN: 6 atoms have been selected out of 4034 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 4034 SELRPN: 2 atoms have been selected out of 4034 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 4034 SELRPN: 6 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 6 atoms have been selected out of 4034 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 4034 SELRPN: 3 atoms have been selected out of 4034 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 4034 SELRPN: 3 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 6 atoms have been selected out of 4034 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 4034 SELRPN: 3 atoms have been selected out of 4034 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 4034 SELRPN: 3 atoms have been selected out of 4034 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 4034 SELRPN: 2 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 2 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 6 atoms have been selected out of 4034 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 4034 SELRPN: 2 atoms have been selected out of 4034 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 4034 SELRPN: 2 atoms have been selected out of 4034 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 4034 SELRPN: 2 atoms have been selected out of 4034 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 4034 SELRPN: 2 atoms have been selected out of 4034 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 4034 SELRPN: 2 atoms have been selected out of 4034 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 4034 SELRPN: 2 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 2 atoms have been selected out of 4034 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 4034 SELRPN: 2 atoms have been selected out of 4034 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 4034 SELRPN: 2 atoms have been selected out of 4034 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 4034 SELRPN: 2 atoms have been selected out of 4034 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 4034 SELRPN: 2 atoms have been selected out of 4034 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 4034 SELRPN: 2 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 2 atoms have been selected out of 4034 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 4034 SELRPN: 2 atoms have been selected out of 4034 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 4034 SELRPN: 2 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 2 atoms have been selected out of 4034 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 4034 SELRPN: 2 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 2 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 2 atoms have been selected out of 4034 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 4034 SELRPN: 2 atoms have been selected out of 4034 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 4034 SELRPN: 2 atoms have been selected out of 4034 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 4034 SELRPN: 2 atoms have been selected out of 4034 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 4034 SELRPN: 6 atoms have been selected out of 4034 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 4034 SELRPN: 3 atoms have been selected out of 4034 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 4034 SELRPN: 3 atoms have been selected out of 4034 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 4034 SELRPN: 2 atoms have been selected out of 4034 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 4034 SELRPN: 6 atoms have been selected out of 4034 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 4034 SELRPN: 6 atoms have been selected out of 4034 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 4034 SELRPN: 2 atoms have been selected out of 4034 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 4034 SELRPN: 2 atoms have been selected out of 4034 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 4034 SELRPN: 2 atoms have been selected out of 4034 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 4034 SELRPN: 6 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 2 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 2 atoms have been selected out of 4034 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 4034 SELRPN: 2 atoms have been selected out of 4034 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 4034 SELRPN: 6 atoms have been selected out of 4034 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 4034 SELRPN: 2 atoms have been selected out of 4034 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 4034 SELRPN: 6 atoms have been selected out of 4034 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 4034 SELRPN: 2 atoms have been selected out of 4034 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 4034 SELRPN: 2 atoms have been selected out of 4034 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 4034 SELRPN: 2 atoms have been selected out of 4034 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 4034 SELRPN: 2 atoms have been selected out of 4034 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 4034 SELRPN: 6 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 2 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 2 atoms have been selected out of 4034 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 4034 SELRPN: 2 atoms have been selected out of 4034 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 4034 SELRPN: 2 atoms have been selected out of 4034 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 4034 SELRPN: 6 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 6 atoms have been selected out of 4034 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 4034 SELRPN: 3 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 6 atoms have been selected out of 4034 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 4034 SELRPN: 3 atoms have been selected out of 4034 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 4034 SELRPN: 3 atoms have been selected out of 4034 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 4034 SELRPN: 2 atoms have been selected out of 4034 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 4034 SELRPN: 2 atoms have been selected out of 4034 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 4034 SELRPN: 6 atoms have been selected out of 4034 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 4034 SELRPN: 2 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 2 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 2 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 2 atoms have been selected out of 4034 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 4034 SELRPN: 6 atoms have been selected out of 4034 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 4034 SELRPN: 2 atoms have been selected out of 4034 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 4034 SELRPN: 2 atoms have been selected out of 4034 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 4034 SELRPN: 6 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 2 atoms have been selected out of 4034 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 4034 SELRPN: 2 atoms have been selected out of 4034 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 4034 SELRPN: 6 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 2 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 2 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 2 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 2 atoms have been selected out of 4034 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 4034 SELRPN: 6 atoms have been selected out of 4034 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 4034 SELRPN: 2 atoms have been selected out of 4034 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 4034 SELRPN: 2 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 2 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 2 atoms have been selected out of 4034 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 4034 SELRPN: 2 atoms have been selected out of 4034 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 4034 SELRPN: 2 atoms have been selected out of 4034 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 4034 SELRPN: 2 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 2 atoms have been selected out of 4034 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 4034 SELRPN: 6 atoms have been selected out of 4034 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 4034 SELRPN: 2 atoms have been selected out of 4034 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 4034 SELRPN: 6 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 2 atoms have been selected out of 4034 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 4034 SELRPN: 2 atoms have been selected out of 4034 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 4034 SELRPN: 6 atoms have been selected out of 4034 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 4034 SELRPN: 2 atoms have been selected out of 4034 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 4034 SELRPN: 6 atoms have been selected out of 4034 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 4034 SELRPN: 6 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 2 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 2 atoms have been selected out of 4034 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 4034 SELRPN: 2 atoms have been selected out of 4034 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 4034 SELRPN: 2 atoms have been selected out of 4034 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 4034 SELRPN: 6 atoms have been selected out of 4034 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 4034 SELRPN: 2 atoms have been selected out of 4034 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 4034 SELRPN: 2 atoms have been selected out of 4034 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 4034 SELRPN: 2 atoms have been selected out of 4034 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 4034 SELRPN: 6 atoms have been selected out of 4034 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 4034 SELRPN: 2 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 6 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 2 atoms have been selected out of 4034 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 4034 SELRPN: 2 atoms have been selected out of 4034 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 4034 SELRPN: 2 atoms have been selected out of 4034 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 4034 SELRPN: 2 atoms have been selected out of 4034 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 4034 SELRPN: 2 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 2 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 2 atoms have been selected out of 4034 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 4034 SELRPN: 6 atoms have been selected out of 4034 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 4034 SELRPN: 6 atoms have been selected out of 4034 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 4034 SELRPN: 6 atoms have been selected out of 4034 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 4034 SELRPN: 6 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 6 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 2 atoms have been selected out of 4034 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 4034 SELRPN: 2 atoms have been selected out of 4034 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 4034 SELRPN: 6 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 6 atoms have been selected out of 4034 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 4034 SELRPN: 3 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 3 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 6 atoms have been selected out of 4034 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 4034 SELRPN: 3 atoms have been selected out of 4034 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 4034 SELRPN: 3 atoms have been selected out of 4034 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 4034 SELRPN: 2 atoms have been selected out of 4034 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 4034 SELRPN: 6 atoms have been selected out of 4034 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 4034 SELRPN: 6 atoms have been selected out of 4034 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 4034 SELRPN: 6 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 6 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 6 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 2 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 2 atoms have been selected out of 4034 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 4034 SELRPN: 2 atoms have been selected out of 4034 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 4034 SELRPN: 2 atoms have been selected out of 4034 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 4034 SELRPN: 2 atoms have been selected out of 4034 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 4034 SELRPN: 6 atoms have been selected out of 4034 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 4034 SELRPN: 6 atoms have been selected out of 4034 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 4034 SELRPN: 2 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 2 atoms have been selected out of 4034 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 4034 SELRPN: 2 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 2 atoms have been selected out of 4034 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 4034 SELRPN: 2 atoms have been selected out of 4034 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 4034 SELRPN: 2 atoms have been selected out of 4034 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 4034 SELRPN: 6 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 6 atoms have been selected out of 4034 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 4034 SELRPN: 3 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 3 atoms have been selected out of 4034 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 4034 SELRPN: 2 atoms have been selected out of 4034 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 4034 SELRPN: 2 atoms have been selected out of 4034 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 4034 SELRPN: 6 atoms have been selected out of 4034 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 4034 SELRPN: 6 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 3 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 6 atoms have been selected out of 4034 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 4034 SELRPN: 3 atoms have been selected out of 4034 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 4034 SELRPN: 3 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 3 atoms have been selected out of 4034 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 4034 SELRPN: 6 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 6 atoms have been selected out of 4034 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 4034 SELRPN: 2 atoms have been selected out of 4034 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 4034 SELRPN: 6 atoms have been selected out of 4034 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 4034 SELRPN: 6 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 6 atoms have been selected out of 4034 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 4034 SELRPN: 3 atoms have been selected out of 4034 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 4034 SELRPN: 3 atoms have been selected out of 4034 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 4034 SELRPN: 6 atoms have been selected out of 4034 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 4034 SELRPN: 3 atoms have been selected out of 4034 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 4034 SELRPN: 3 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 6 atoms have been selected out of 4034 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 4034 SELRPN: 6 atoms have been selected out of 4034 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 4034 SELRPN: 3 atoms have been selected out of 4034 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 4034 SELRPN: 3 atoms have been selected out of 4034 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 4034 SELRPN: 6 atoms have been selected out of 4034 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 4034 SELRPN: 3 atoms have been selected out of 4034 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 4034 SELRPN: 3 atoms have been selected out of 4034 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 4034 SELRPN: 2 atoms have been selected out of 4034 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 4034 SELRPN: 2 atoms have been selected out of 4034 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 4034 SELRPN: 2 atoms have been selected out of 4034 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 4034 SELRPN: 2 atoms have been selected out of 4034 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 4034 SELRPN: 2 atoms have been selected out of 4034 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 4034 SELRPN: 2 atoms have been selected out of 4034 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 4034 SELRPN: 6 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 6 atoms have been selected out of 4034 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 4034 SELRPN: 3 atoms have been selected out of 4034 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 4034 SELRPN: 3 atoms have been selected out of 4034 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 4034 SELRPN: 2 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 6 atoms have been selected out of 4034 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 4034 SELRPN: 3 atoms have been selected out of 4034 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 4034 SELRPN: 3 atoms have been selected out of 4034 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 4034 SELRPN: 6 atoms have been selected out of 4034 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 4034 SELRPN: 2 atoms have been selected out of 4034 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 4034 SELRPN: 6 atoms have been selected out of 4034 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 4034 SELRPN: 6 atoms have been selected out of 4034 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 4034 SELRPN: 2 atoms have been selected out of 4034 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 4034 SELRPN: 6 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 2 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 6 atoms have been selected out of 4034 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 4034 SELRPN: 2 atoms have been selected out of 4034 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 4034 SELRPN: 6 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 2 atoms have been selected out of 4034 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 4034 SELRPN: 2 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 2 atoms have been selected out of 4034 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 4034 SELRPN: 2 atoms have been selected out of 4034 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 4034 SELRPN: 2 atoms have been selected out of 4034 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 4034 SELRPN: 6 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 2 atoms have been selected out of 4034 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 4034 SELRPN: 2 atoms have been selected out of 4034 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 4034 SELRPN: 2 atoms have been selected out of 4034 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 4034 SELRPN: 2 atoms have been selected out of 4034 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 4034 SELRPN: 2 atoms have been selected out of 4034 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 4034 SELRPN: 6 atoms have been selected out of 4034 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 4034 SELRPN: 2 atoms have been selected out of 4034 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 4034 SELRPN: 6 atoms have been selected out of 4034 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 4034 SELRPN: 2 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 2 atoms have been selected out of 4034 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 4034 SELRPN: 2 atoms have been selected out of 4034 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 4034 SELRPN: 2 atoms have been selected out of 4034 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 4034 SELRPN: 2 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 2 atoms have been selected out of 4034 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 4034 SELRPN: 2 atoms have been selected out of 4034 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 4034 SELRPN: 2 atoms have been selected out of 4034 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 4034 SELRPN: 2 atoms have been selected out of 4034 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 4034 SELRPN: 2 atoms have been selected out of 4034 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 4034 SELRPN: 6 atoms have been selected out of 4034 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 4034 SELRPN: 2 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 2 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 2 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 2 atoms have been selected out of 4034 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 4034 SELRPN: 2 atoms have been selected out of 4034 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 4034 SELRPN: 2 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 2 atoms have been selected out of 4034 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 4034 SELRPN: 2 atoms have been selected out of 4034 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 4034 SELRPN: 2 atoms have been selected out of 4034 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 4034 SELRPN: 6 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 3 atoms have been selected out of 4034 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 4034 SELRPN: 2 atoms have been selected out of 4034 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 4034 SELRPN: 6 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 2 atoms have been selected out of 4034 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 4034 SELRPN: 6 atoms have been selected out of 4034 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 4034 SELRPN: 2 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 6 atoms have been selected out of 4034 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 4034 SELRPN: 3 atoms have been selected out of 4034 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 4034 SELRPN: 3 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 2 atoms have been selected out of 4034 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 4034 SELRPN: 2 atoms have been selected out of 4034 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 4034 SELRPN: 6 atoms have been selected out of 4034 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 4034 SELRPN: 2 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 6 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 6 atoms have been selected out of 4034 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 4034 SELRPN: 6 atoms have been selected out of 4034 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 4034 SELRPN: 2 atoms have been selected out of 4034 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 4034 SELRPN: 6 atoms have been selected out of 4034 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 4034 SELRPN: 2 atoms have been selected out of 4034 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 4034 SELRPN: 6 atoms have been selected out of 4034 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 4034 SELRPN: 6 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 2 atoms have been selected out of 4034 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 4034 SELRPN: 6 atoms have been selected out of 4034 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 4034 SELRPN: 2 atoms have been selected out of 4034 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 4034 SELRPN: 2 atoms have been selected out of 4034 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 4034 SELRPN: 6 atoms have been selected out of 4034 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 4034 SELRPN: 2 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 6 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 2 atoms have been selected out of 4034 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 4034 SELRPN: 2 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 2 atoms have been selected out of 4034 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 4034 SELRPN: 6 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 6 atoms have been selected out of 4034 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 4034 SELRPN: 2 atoms have been selected out of 4034 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 4034 SELRPN: 6 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 6 atoms have been selected out of 4034 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 4034 SELRPN: 6 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 2 atoms have been selected out of 4034 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 4034 SELRPN: 2 atoms have been selected out of 4034 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 4034 SELRPN: 2 atoms have been selected out of 4034 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 4034 SELRPN: 2 atoms have been selected out of 4034 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 4034 SELRPN: 2 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 2 atoms have been selected out of 4034 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 4034 SELRPN: 2 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 2 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 2 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 2 atoms have been selected out of 4034 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 4034 SELRPN: 2 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 2 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 2 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 6 atoms have been selected out of 4034 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 4034 SELRPN: 6 atoms have been selected out of 4034 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 4034 SELRPN: 6 atoms have been selected out of 4034 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 4034 SELRPN: 2 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 2 atoms have been selected out of 4034 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 4034 SELRPN: 2 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 6 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 2 atoms have been selected out of 4034 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 4034 SELRPN: 2 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN> (segi " " and resi 2 and name n ) SELRPN: 1 atoms have been selected out of 4034 SELRPN> (segi " " and resi 2 and name ca ) SELRPN: 1 atoms have been selected out of 4034 SELRPN> (segi " " and resi 2 and name c ) SELRPN: 1 atoms have been selected out of 4034 force-constant= 1 -81 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 2 and name n ) SELRPN: 1 atoms have been selected out of 4034 SELRPN> (segi " " and resi 2 and name ca ) SELRPN: 1 atoms have been selected out of 4034 SELRPN> (segi " " and resi 2 and name c ) SELRPN: 1 atoms have been selected out of 4034 SELRPN> (segi " " and resi 3 and name n ) SELRPN: 1 atoms have been selected out of 4034 force-constant= 1 126 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 3 and name c ) SELRPN: 1 atoms have been selected out of 4034 SELRPN> (segi " " and resi 4 and name n ) SELRPN: 1 atoms have been selected out of 4034 SELRPN> (segi " " and resi 4 and name ca ) SELRPN: 1 atoms have been selected out of 4034 SELRPN> (segi " " and resi 4 and name c ) SELRPN: 1 atoms have been selected out of 4034 force-constant= 1 -117 25 2 DIHEDRAL>assign SELRPN> (segi " " and resi 4 and name n ) SELRPN: 1 atoms have been selected out of 4034 SELRPN> (segi " " and resi 4 and name ca ) SELRPN: 1 atoms have been selected out of 4034 SELRPN> (segi " " and resi 4 and name c ) SELRPN: 1 atoms have been selected out of 4034 SELRPN> (segi " " and resi 5 and name n ) SELRPN: 1 atoms have been selected out of 4034 force-constant= 1 142 20 2 DIHEDRAL>assign SELRPN> (segi " " and resi 4 and name c ) SELRPN: 1 atoms have been selected out of 4034 SELRPN> (segi " " and resi 5 and name n ) SELRPN: 1 atoms have been selected out of 4034 SELRPN> (segi " " and resi 5 and name ca ) SELRPN: 1 atoms have been selected out of 4034 SELRPN> (segi " " and resi 5 and name c ) SELRPN: 1 atoms have been selected out of 4034 force-constant= 1 -111 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 5 and name n ) SELRPN: 1 atoms have been selected out of 4034 SELRPN> (segi " " and resi 5 and name ca ) SELRPN: 1 atoms have been selected out of 4034 SELRPN> (segi " " and resi 5 and name c ) SELRPN: 1 atoms have been selected out of 4034 SELRPN> (segi " " and resi 6 and name n ) SELRPN: 1 atoms have been selected out of 4034 force-constant= 1 126 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 5 and name c ) SELRPN: 1 atoms have been selected out of 4034 SELRPN> (segi " " and resi 6 and name n ) SELRPN: 1 atoms have been selected out of 4034 SELRPN> (segi " " and resi 6 and name ca ) SELRPN: 1 atoms have been selected out of 4034 SELRPN> (segi " " and resi 6 and name c ) SELRPN: 1 atoms have been selected out of 4034 force-constant= 1 -92 22 2 DIHEDRAL>assign SELRPN> (segi " " and resi 6 and name n ) SELRPN: 1 atoms have been selected out of 4034 SELRPN> (segi " " and resi 6 and name ca ) SELRPN: 1 atoms have been selected out of 4034 SELRPN> (segi " " and resi 6 and name c ) SELRPN: 1 atoms have been selected out of 4034 SELRPN> (segi " " and resi 7 and name n ) SELRPN: 1 atoms have been selected out of 4034 force-constant= 1 129 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 6 and name c ) SELRPN: 1 atoms have been selected out of 4034 SELRPN> (segi " " and resi 7 and name n ) SELRPN: 1 atoms have been selected out of 4034 SELRPN> (segi " " and resi 7 and name ca ) SELRPN: 1 atoms have been selected out of 4034 SELRPN> (segi " " and resi 7 and name c ) SELRPN: 1 atoms have been selected out of 4034 force-constant= 1 -106 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 7 and name n ) SELRPN: 1 atoms have been selected out of 4034 SELRPN> (segi " " and resi 7 and name ca ) SELRPN: 1 atoms have been selected out of 4034 SELRPN> (segi " " and resi 7 and name c ) SELRPN: 1 atoms have been selected out of 4034 SELRPN> (segi " " and resi 8 and name n ) SELRPN: 1 atoms have been selected out of 4034 force-constant= 1 142 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 7 and name c ) SELRPN: 1 atoms have been selected out of 4034 SELRPN> (segi " " and resi 8 and name n ) SELRPN: 1 atoms have been selected out of 4034 SELRPN> (segi " " and resi 8 and name ca ) SELRPN: 1 atoms have been selected out of 4034 SELRPN> (segi " " and resi 8 and name c ) SELRPN: 1 atoms have been selected out of 4034 force-constant= 1 -129 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 8 and name n ) SELRPN: 1 atoms have been selected out of 4034 SELRPN> (segi " " and resi 8 and name ca ) SELRPN: 1 atoms have been selected out of 4034 SELRPN> (segi " " and resi 8 and name c ) SELRPN: 1 atoms have been selected out of 4034 SELRPN> (segi " " and resi 9 and name n ) SELRPN: 1 atoms have been selected out of 4034 force-constant= 1 133 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 8 and name c ) SELRPN: 1 atoms have been selected out of 4034 SELRPN> (segi " " and resi 9 and name n ) SELRPN: 1 atoms have been selected out of 4034 SELRPN> (segi " " and resi 9 and name ca ) SELRPN: 1 atoms have been selected out of 4034 SELRPN> (segi " " and resi 9 and name c ) SELRPN: 1 atoms have been selected out of 4034 force-constant= 1 -111 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 9 and name n ) SELRPN: 1 atoms have been selected out of 4034 SELRPN> (segi " " and resi 9 and name ca ) SELRPN: 1 atoms have been selected out of 4034 SELRPN> (segi " " and resi 9 and name c ) SELRPN: 1 atoms have been selected out of 4034 SELRPN> (segi " " and resi 10 and name n ) SELRPN: 1 atoms have been selected out of 4034 force-constant= 1 127 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 10 and name c ) SELRPN: 1 atoms have been selected out of 4034 SELRPN> (segi " " and resi 11 and name n ) SELRPN: 1 atoms have been selected out of 4034 SELRPN> (segi " " and resi 11 and name ca ) SELRPN: 1 atoms have been selected out of 4034 SELRPN> (segi " " and resi 11 and name c ) SELRPN: 1 atoms have been selected out of 4034 force-constant= 1 -131 22 2 DIHEDRAL>assign SELRPN> (segi " " and resi 11 and name n ) SELRPN: 1 atoms have been selected out of 4034 SELRPN> (segi " " and resi 11 and name ca ) SELRPN: 1 atoms have been selected out of 4034 SELRPN> (segi " " and resi 11 and name c ) SELRPN: 1 atoms have been selected out of 4034 SELRPN> (segi " " and resi 12 and name n ) SELRPN: 1 atoms have been selected out of 4034 force-constant= 1 155 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 13 and name c ) SELRPN: 1 atoms have been selected out of 4034 SELRPN> (segi " " and resi 14 and name n ) SELRPN: 1 atoms have been selected out of 4034 SELRPN> (segi " " and resi 14 and name ca ) SELRPN: 1 atoms have been selected out of 4034 SELRPN> (segi " " and resi 14 and name c ) SELRPN: 1 atoms have been selected out of 4034 force-constant= 1 -105 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 14 and name n ) SELRPN: 1 atoms have been selected out of 4034 SELRPN> (segi " " and resi 14 and name ca ) SELRPN: 1 atoms have been selected out of 4034 SELRPN> (segi " " and resi 14 and name c ) SELRPN: 1 atoms have been selected out of 4034 SELRPN> (segi " " and resi 15 and name n ) SELRPN: 1 atoms have been selected out of 4034 force-constant= 1 143 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 15 and name c ) SELRPN: 1 atoms have been selected out of 4034 SELRPN> (segi " " and resi 16 and name n ) SELRPN: 1 atoms have been selected out of 4034 SELRPN> (segi " " and resi 16 and name ca ) SELRPN: 1 atoms have been selected out of 4034 SELRPN> (segi " " and resi 16 and name c ) SELRPN: 1 atoms have been selected out of 4034 force-constant= 1 -109 24 2 DIHEDRAL>assign SELRPN> (segi " " and resi 16 and name n ) SELRPN: 1 atoms have been selected out of 4034 SELRPN> (segi " " and resi 16 and name ca ) SELRPN: 1 atoms have been selected out of 4034 SELRPN> (segi " " and resi 16 and name c ) SELRPN: 1 atoms have been selected out of 4034 SELRPN> (segi " " and resi 17 and name n ) SELRPN: 1 atoms have been selected out of 4034 force-constant= 1 125 27 2 DIHEDRAL>assign SELRPN> (segi " " and resi 17 and name n ) SELRPN: 1 atoms have been selected out of 4034 SELRPN> (segi " " and resi 17 and name ca ) SELRPN: 1 atoms have been selected out of 4034 SELRPN> (segi " " and resi 17 and name c ) SELRPN: 1 atoms have been selected out of 4034 SELRPN> (segi " " and resi 18 and name n ) SELRPN: 1 atoms have been selected out of 4034 force-constant= 1 133 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 17 and name c ) SELRPN: 1 atoms have been selected out of 4034 SELRPN> (segi " " and resi 18 and name n ) SELRPN: 1 atoms have been selected out of 4034 SELRPN> (segi " " and resi 18 and name ca ) SELRPN: 1 atoms have been selected out of 4034 SELRPN> (segi " " and resi 18 and name c ) SELRPN: 1 atoms have been selected out of 4034 force-constant= 1 -109 24 2 DIHEDRAL>assign SELRPN> (segi " " and resi 18 and name n ) SELRPN: 1 atoms have been selected out of 4034 SELRPN> (segi " " and resi 18 and name ca ) SELRPN: 1 atoms have been selected out of 4034 SELRPN> (segi " " and resi 18 and name c ) SELRPN: 1 atoms have been selected out of 4034 SELRPN> (segi " " and resi 19 and name n ) SELRPN: 1 atoms have been selected out of 4034 force-constant= 1 141 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 18 and name c ) SELRPN: 1 atoms have been selected out of 4034 SELRPN> (segi " " and resi 19 and name n ) SELRPN: 1 atoms have been selected out of 4034 SELRPN> (segi " " and resi 19 and name ca ) SELRPN: 1 atoms have been selected out of 4034 SELRPN> (segi " " and resi 19 and name c ) SELRPN: 1 atoms have been selected out of 4034 force-constant= 1 -96 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 19 and name n ) SELRPN: 1 atoms have been selected out of 4034 SELRPN> (segi " " and resi 19 and name ca ) SELRPN: 1 atoms have been selected out of 4034 SELRPN> (segi " " and resi 19 and name c ) SELRPN: 1 atoms have been selected out of 4034 SELRPN> (segi " " and resi 20 and name n ) SELRPN: 1 atoms have been selected out of 4034 force-constant= 1 133 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 19 and name c ) SELRPN: 1 atoms have been selected out of 4034 SELRPN> (segi " " and resi 20 and name n ) SELRPN: 1 atoms have been selected out of 4034 SELRPN> (segi " " and resi 20 and name ca ) SELRPN: 1 atoms have been selected out of 4034 SELRPN> (segi " " and resi 20 and name c ) SELRPN: 1 atoms have been selected out of 4034 force-constant= 1 -137 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 20 and name n ) SELRPN: 1 atoms have been selected out of 4034 SELRPN> (segi " " and resi 20 and name ca ) SELRPN: 1 atoms have been selected out of 4034 SELRPN> (segi " " and resi 20 and name c ) SELRPN: 1 atoms have been selected out of 4034 SELRPN> (segi " " and resi 21 and name n ) SELRPN: 1 atoms have been selected out of 4034 force-constant= 1 146 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 20 and name c ) SELRPN: 1 atoms have been selected out of 4034 SELRPN> (segi " " and resi 21 and name n ) SELRPN: 1 atoms have been selected out of 4034 SELRPN> (segi " " and resi 21 and name ca ) SELRPN: 1 atoms have been selected out of 4034 SELRPN> (segi " " and resi 21 and name c ) SELRPN: 1 atoms have been selected out of 4034 force-constant= 1 -105 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 21 and name n ) SELRPN: 1 atoms have been selected out of 4034 SELRPN> (segi " " and resi 21 and name ca ) SELRPN: 1 atoms have been selected out of 4034 SELRPN> (segi " " and resi 21 and name c ) SELRPN: 1 atoms have been selected out of 4034 SELRPN> (segi " " and resi 22 and name n ) SELRPN: 1 atoms have been selected out of 4034 force-constant= 1 133 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 21 and name c ) SELRPN: 1 atoms have been selected out of 4034 SELRPN> (segi " " and resi 22 and name n ) SELRPN: 1 atoms have been selected out of 4034 SELRPN> (segi " " and resi 22 and name ca ) SELRPN: 1 atoms have been selected out of 4034 SELRPN> (segi " " and resi 22 and name c ) SELRPN: 1 atoms have been selected out of 4034 force-constant= 1 -140 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 22 and name n ) SELRPN: 1 atoms have been selected out of 4034 SELRPN> (segi " " and resi 22 and name ca ) SELRPN: 1 atoms have been selected out of 4034 SELRPN> (segi " " and resi 22 and name c ) SELRPN: 1 atoms have been selected out of 4034 SELRPN> (segi " " and resi 23 and name n ) SELRPN: 1 atoms have been selected out of 4034 force-constant= 1 151 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 23 and name n ) SELRPN: 1 atoms have been selected out of 4034 SELRPN> (segi " " and resi 23 and name ca ) SELRPN: 1 atoms have been selected out of 4034 SELRPN> (segi " " and resi 23 and name c ) SELRPN: 1 atoms have been selected out of 4034 SELRPN> (segi " " and resi 24 and name n ) SELRPN: 1 atoms have been selected out of 4034 force-constant= 1 132 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 26 and name c ) SELRPN: 1 atoms have been selected out of 4034 SELRPN> (segi " " and resi 27 and name n ) SELRPN: 1 atoms have been selected out of 4034 SELRPN> (segi " " and resi 27 and name ca ) SELRPN: 1 atoms have been selected out of 4034 SELRPN> (segi " " and resi 27 and name c ) SELRPN: 1 atoms have been selected out of 4034 force-constant= 1 -109 25 2 DIHEDRAL>assign SELRPN> (segi " " and resi 27 and name n ) SELRPN: 1 atoms have been selected out of 4034 SELRPN> (segi " " and resi 27 and name ca ) SELRPN: 1 atoms have been selected out of 4034 SELRPN> (segi " " and resi 27 and name c ) SELRPN: 1 atoms have been selected out of 4034 SELRPN> (segi " " and resi 28 and name n ) SELRPN: 1 atoms have been selected out of 4034 force-constant= 1 150 35 2 DIHEDRAL>assign SELRPN> (segi " " and resi 27 and name c ) SELRPN: 1 atoms have been selected out of 4034 SELRPN> (segi " " and resi 28 and name n ) SELRPN: 1 atoms have been selected out of 4034 SELRPN> (segi " " and resi 28 and name ca ) SELRPN: 1 atoms have been selected out of 4034 SELRPN> (segi " " and resi 28 and name c ) SELRPN: 1 atoms have been selected out of 4034 force-constant= 1 -63 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 28 and name n ) SELRPN: 1 atoms have been selected out of 4034 SELRPN> (segi " " and resi 28 and name ca ) SELRPN: 1 atoms have been selected out of 4034 SELRPN> (segi " " and resi 28 and name c ) SELRPN: 1 atoms have been selected out of 4034 SELRPN> (segi " " and resi 29 and name n ) SELRPN: 1 atoms have been selected out of 4034 force-constant= 1 -33 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 28 and name c ) SELRPN: 1 atoms have been selected out of 4034 SELRPN> (segi " " and resi 29 and name n ) SELRPN: 1 atoms have been selected out of 4034 SELRPN> (segi " " and resi 29 and name ca ) SELRPN: 1 atoms have been selected out of 4034 SELRPN> (segi " " and resi 29 and name c ) SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN> (segi " " and resi 29 and name ca ) SELRPN: 1 atoms have been selected out of 4034 SELRPN> (segi " " and resi 29 and name c ) SELRPN: 1 atoms have been selected out of 4034 SELRPN> (segi " " and resi 30 and name n ) SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN> (segi " " and resi 30 and name n ) SELRPN: 1 atoms have been selected out of 4034 SELRPN> (segi " " and resi 30 and name ca ) SELRPN: 1 atoms have been selected out of 4034 SELRPN> (segi " " and resi 30 and name c ) SELRPN: 1 atoms have been selected out of 4034 force-constant= 1 -66 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 30 and name n ) SELRPN: 1 atoms have been selected out of 4034 SELRPN> (segi " " and resi 30 and name ca ) SELRPN: 1 atoms have been selected out of 4034 SELRPN> (segi " " and resi 30 and name c ) SELRPN: 1 atoms have been selected out of 4034 SELRPN> (segi " " and resi 31 and name n ) SELRPN: 1 atoms have been selected out of 4034 force-constant= 1 -35 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 30 and name c ) SELRPN: 1 atoms have been selected out of 4034 SELRPN> (segi " " and resi 31 and name n ) SELRPN: 1 atoms have been selected out of 4034 SELRPN> (segi " " and resi 31 and name ca ) SELRPN: 1 atoms have been selected out of 4034 SELRPN> (segi " " and resi 31 and name c ) SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN> (segi " " and resi 31 and name ca ) SELRPN: 1 atoms have been selected out of 4034 SELRPN> (segi " " and resi 31 and name c ) SELRPN: 1 atoms have been selected out of 4034 SELRPN> (segi " " and resi 32 and name n ) SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN> (segi " " and resi 32 and name n ) SELRPN: 1 atoms have been selected out of 4034 SELRPN> (segi " " and resi 32 and name ca ) SELRPN: 1 atoms have been selected out of 4034 SELRPN> (segi " " and resi 32 and name c ) SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN> (segi " " and resi 32 and name ca ) SELRPN: 1 atoms have been selected out of 4034 SELRPN> (segi " " and resi 32 and name c ) SELRPN: 1 atoms have been selected out of 4034 SELRPN> (segi " " and resi 33 and name n ) SELRPN: 1 atoms have been selected out of 4034 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 4034 SELRPN> (segi " " and resi 33 and name n ) SELRPN: 1 atoms have been selected out of 4034 SELRPN> (segi " " and resi 33 and name ca ) SELRPN: 1 atoms have been selected out of 4034 SELRPN> (segi " " and resi 33 and name c ) SELRPN: 1 atoms have been selected out of 4034 force-constant= 1 -69 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 33 and name n ) SELRPN: 1 atoms have been selected out of 4034 SELRPN> (segi " " and resi 33 and name ca ) SELRPN: 1 atoms have been selected out of 4034 SELRPN> (segi " " and resi 33 and name c ) SELRPN: 1 atoms have been selected out of 4034 SELRPN> (segi " " and resi 34 and name n ) SELRPN: 1 atoms have been selected out of 4034 force-constant= 1 -35 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 33 and name c ) SELRPN: 1 atoms have been selected out of 4034 SELRPN> (segi " " and resi 34 and name n ) SELRPN: 1 atoms have been selected out of 4034 SELRPN> (segi " " and resi 34 and name ca ) SELRPN: 1 atoms have been selected out of 4034 SELRPN> (segi " " and resi 34 and name c ) SELRPN: 1 atoms have been selected out of 4034 force-constant= 1 -74 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 34 and name n ) SELRPN: 1 atoms have been selected out of 4034 SELRPN> (segi " " and resi 34 and name ca ) SELRPN: 1 atoms have been selected out of 4034 SELRPN> (segi " " and resi 34 and name c ) SELRPN: 1 atoms have been selected out of 4034 SELRPN> (segi " " and resi 35 and name n ) SELRPN: 1 atoms have been selected out of 4034 force-constant= 1 -32 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 34 and name c ) SELRPN: 1 atoms have been selected out of 4034 SELRPN> (segi " " and resi 35 and name n ) SELRPN: 1 atoms have been selected out of 4034 SELRPN> (segi " " and resi 35 and name ca ) SELRPN: 1 atoms have been selected out of 4034 SELRPN> (segi " " and resi 35 and name c ) SELRPN: 1 atoms have been selected out of 4034 force-constant= 1 -67 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 35 and name n ) SELRPN: 1 atoms have been selected out of 4034 SELRPN> (segi " " and resi 35 and name ca ) SELRPN: 1 atoms have been selected out of 4034 SELRPN> (segi " " and resi 35 and name c ) SELRPN: 1 atoms have been selected out of 4034 SELRPN> (segi " " and resi 36 and name n ) SELRPN: 1 atoms have been selected out of 4034 force-constant= 1 -40 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 35 and name c ) SELRPN: 1 atoms have been selected out of 4034 SELRPN> (segi " " and resi 36 and name n ) SELRPN: 1 atoms have been selected out of 4034 SELRPN> (segi " " and resi 36 and name ca ) SELRPN: 1 atoms have been selected out of 4034 SELRPN> (segi " " and resi 36 and name c ) SELRPN: 1 atoms have been selected out of 4034 force-constant= 1 -65 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 36 and name n ) SELRPN: 1 atoms have been selected out of 4034 SELRPN> (segi " " and resi 36 and name ca ) SELRPN: 1 atoms have been selected out of 4034 SELRPN> (segi " " and resi 36 and name c ) SELRPN: 1 atoms have been selected out of 4034 SELRPN> (segi " " and resi 37 and name n ) SELRPN: 1 atoms have been selected out of 4034 force-constant= 1 -42 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 36 and name c ) SELRPN: 1 atoms have been selected out of 4034 SELRPN> (segi " " and resi 37 and name n ) SELRPN: 1 atoms have been selected out of 4034 SELRPN> (segi " " and resi 37 and name ca ) SELRPN: 1 atoms have been selected out of 4034 SELRPN> (segi " " and resi 37 and name c ) SELRPN: 1 atoms have been selected out of 4034 force-constant= 1 -65 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 37 and name n ) SELRPN: 1 atoms have been selected out of 4034 SELRPN> (segi " " and resi 37 and name ca ) SELRPN: 1 atoms have been selected out of 4034 SELRPN> (segi " " and resi 37 and name c ) SELRPN: 1 atoms have been selected out of 4034 SELRPN> (segi " " and resi 38 and name n ) SELRPN: 1 atoms have been selected out of 4034 force-constant= 1 -36 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 37 and name c ) SELRPN: 1 atoms have been selected out of 4034 SELRPN> (segi " " and resi 38 and name n ) SELRPN: 1 atoms have been selected out of 4034 SELRPN> (segi " " and resi 38 and name ca ) SELRPN: 1 atoms have been selected out of 4034 SELRPN> (segi " " and resi 38 and name c ) SELRPN: 1 atoms have been selected out of 4034 force-constant= 1 -73 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 38 and name n ) SELRPN: 1 atoms have been selected out of 4034 SELRPN> (segi " " and resi 38 and name ca ) SELRPN: 1 atoms have been selected out of 4034 SELRPN> (segi " " and resi 38 and name c ) SELRPN: 1 atoms have been selected out of 4034 SELRPN> (segi " " and resi 39 and name n ) SELRPN: 1 atoms have been selected out of 4034 force-constant= 1 -31 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 38 and name c ) SELRPN: 1 atoms have been selected out of 4034 SELRPN> (segi " " and resi 39 and name n ) SELRPN: 1 atoms have been selected out of 4034 SELRPN> (segi " " and resi 39 and name ca ) SELRPN: 1 atoms have been selected out of 4034 SELRPN> (segi " " and resi 39 and name c ) SELRPN: 1 atoms have been selected out of 4034 force-constant= 1 -98 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 39 and name n ) SELRPN: 1 atoms have been selected out of 4034 SELRPN> (segi " " and resi 39 and name ca ) SELRPN: 1 atoms have been selected out of 4034 SELRPN> (segi " " and resi 39 and name c ) SELRPN: 1 atoms have been selected out of 4034 SELRPN> (segi " " and resi 40 and name n ) SELRPN: 1 atoms have been selected out of 4034 force-constant= 1 -3 24 2 DIHEDRAL>assign SELRPN> (segi " " and resi 42 and name c ) SELRPN: 1 atoms have been selected out of 4034 SELRPN> (segi " " and resi 43 and name n ) SELRPN: 1 atoms have been selected out of 4034 SELRPN> (segi " " and resi 43 and name ca ) SELRPN: 1 atoms have been selected out of 4034 SELRPN> (segi " " and resi 43 and name c ) SELRPN: 1 atoms have been selected out of 4034 force-constant= 1 -74 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 43 and name n ) SELRPN: 1 atoms have been selected out of 4034 SELRPN> (segi " " and resi 43 and name ca ) SELRPN: 1 atoms have been selected out of 4034 SELRPN> (segi " " and resi 43 and name c ) SELRPN: 1 atoms have been selected out of 4034 SELRPN> (segi " " and resi 44 and name n ) SELRPN: 1 atoms have been selected out of 4034 force-constant= 1 -30 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 43 and name c ) SELRPN: 1 atoms have been selected out of 4034 SELRPN> (segi " " and resi 44 and name n ) SELRPN: 1 atoms have been selected out of 4034 SELRPN> (segi " " and resi 44 and name ca ) SELRPN: 1 atoms have been selected out of 4034 SELRPN> (segi " " and resi 44 and name c ) SELRPN: 1 atoms have been selected out of 4034 force-constant= 1 -79 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 44 and name n ) SELRPN: 1 atoms have been selected out of 4034 SELRPN> (segi " " and resi 44 and name ca ) SELRPN: 1 atoms have been selected out of 4034 SELRPN> (segi " " and resi 44 and name c ) SELRPN: 1 atoms have been selected out of 4034 SELRPN> (segi " " and resi 45 and name n ) SELRPN: 1 atoms have been selected out of 4034 force-constant= 1 -23 22 2 DIHEDRAL>assign SELRPN> (segi " " and resi 45 and name c ) SELRPN: 1 atoms have been selected out of 4034 SELRPN> (segi " " and resi 46 and name n ) SELRPN: 1 atoms have been selected out of 4034 SELRPN> (segi " " and resi 46 and name ca ) SELRPN: 1 atoms have been selected out of 4034 SELRPN> (segi " " and resi 46 and name c ) SELRPN: 1 atoms have been selected out of 4034 force-constant= 1 -120 23 2 DIHEDRAL>assign SELRPN> (segi " " and resi 46 and name n ) SELRPN: 1 atoms have been selected out of 4034 SELRPN> (segi " " and resi 46 and name ca ) SELRPN: 1 atoms have been selected out of 4034 SELRPN> (segi " " and resi 46 and name c ) SELRPN: 1 atoms have been selected out of 4034 SELRPN> (segi " " and resi 47 and name n ) SELRPN: 1 atoms have been selected out of 4034 force-constant= 1 133 20 2 DIHEDRAL>assign SELRPN> (segi " " and resi 46 and name c ) SELRPN: 1 atoms have been selected out of 4034 SELRPN> (segi " " and resi 47 and name n ) SELRPN: 1 atoms have been selected out of 4034 SELRPN> (segi " " and resi 47 and name ca ) SELRPN: 1 atoms have been selected out of 4034 SELRPN> (segi " " and resi 47 and name c ) SELRPN: 1 atoms have been selected out of 4034 force-constant= 1 -112 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 47 and name n ) SELRPN: 1 atoms have been selected out of 4034 SELRPN> (segi " " and resi 47 and name ca ) SELRPN: 1 atoms have been selected out of 4034 SELRPN> (segi " " and resi 47 and name c ) SELRPN: 1 atoms have been selected out of 4034 SELRPN> (segi " " and resi 48 and name n ) SELRPN: 1 atoms have been selected out of 4034 force-constant= 1 131 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 47 and name c ) SELRPN: 1 atoms have been selected out of 4034 SELRPN> (segi " " and resi 48 and name n ) SELRPN: 1 atoms have been selected out of 4034 SELRPN> (segi " " and resi 48 and name ca ) SELRPN: 1 atoms have been selected out of 4034 SELRPN> (segi " " and resi 48 and name c ) SELRPN: 1 atoms have been selected out of 4034 force-constant= 1 -108 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 48 and name n ) SELRPN: 1 atoms have been selected out of 4034 SELRPN> (segi " " and resi 48 and name ca ) SELRPN: 1 atoms have been selected out of 4034 SELRPN> (segi " " and resi 48 and name c ) SELRPN: 1 atoms have been selected out of 4034 SELRPN> (segi " " and resi 49 and name n ) SELRPN: 1 atoms have been selected out of 4034 force-constant= 1 130 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 48 and name c ) SELRPN: 1 atoms have been selected out of 4034 SELRPN> (segi " " and resi 49 and name n ) SELRPN: 1 atoms have been selected out of 4034 SELRPN> (segi " " and resi 49 and name ca ) SELRPN: 1 atoms have been selected out of 4034 SELRPN> (segi " " and resi 49 and name c ) SELRPN: 1 atoms have been selected out of 4034 force-constant= 1 -128 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 49 and name n ) SELRPN: 1 atoms have been selected out of 4034 SELRPN> (segi " " and resi 49 and name ca ) SELRPN: 1 atoms have been selected out of 4034 SELRPN> (segi " " and resi 49 and name c ) SELRPN: 1 atoms have been selected out of 4034 SELRPN> (segi " " and resi 50 and name n ) SELRPN: 1 atoms have been selected out of 4034 force-constant= 1 150 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 49 and name c ) SELRPN: 1 atoms have been selected out of 4034 SELRPN> (segi " " and resi 50 and name n ) SELRPN: 1 atoms have been selected out of 4034 SELRPN> (segi " " and resi 50 and name ca ) SELRPN: 1 atoms have been selected out of 4034 SELRPN> (segi " " and resi 50 and name c ) SELRPN: 1 atoms have been selected out of 4034 force-constant= 1 -123 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 50 and name n ) SELRPN: 1 atoms have been selected out of 4034 SELRPN> (segi " " and resi 50 and name ca ) SELRPN: 1 atoms have been selected out of 4034 SELRPN> (segi " " and resi 50 and name c ) SELRPN: 1 atoms have been selected out of 4034 SELRPN> (segi " " and resi 51 and name n ) SELRPN: 1 atoms have been selected out of 4034 force-constant= 1 121 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 50 and name c ) SELRPN: 1 atoms have been selected out of 4034 SELRPN> (segi " " and resi 51 and name n ) SELRPN: 1 atoms have been selected out of 4034 SELRPN> (segi " " and resi 51 and name ca ) SELRPN: 1 atoms have been selected out of 4034 SELRPN> (segi " " and resi 51 and name c ) SELRPN: 1 atoms have been selected out of 4034 force-constant= 1 -110 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 51 and name n ) SELRPN: 1 atoms have been selected out of 4034 SELRPN> (segi " " and resi 51 and name ca ) SELRPN: 1 atoms have been selected out of 4034 SELRPN> (segi " " and resi 51 and name c ) SELRPN: 1 atoms have been selected out of 4034 SELRPN> (segi " " and resi 52 and name n ) SELRPN: 1 atoms have been selected out of 4034 force-constant= 1 146 23 2 DIHEDRAL>assign SELRPN> (segi " " and resi 56 and name c ) SELRPN: 1 atoms have been selected out of 4034 SELRPN> (segi " " and resi 57 and name n ) SELRPN: 1 atoms have been selected out of 4034 SELRPN> (segi " " and resi 57 and name ca ) SELRPN: 1 atoms have been selected out of 4034 SELRPN> (segi " " and resi 57 and name c ) SELRPN: 1 atoms have been selected out of 4034 force-constant= 1 -70 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 57 and name n ) SELRPN: 1 atoms have been selected out of 4034 SELRPN> (segi " " and resi 57 and name ca ) SELRPN: 1 atoms have been selected out of 4034 SELRPN> (segi " " and resi 57 and name c ) SELRPN: 1 atoms have been selected out of 4034 SELRPN> (segi " " and resi 58 and name n ) SELRPN: 1 atoms have been selected out of 4034 force-constant= 1 131 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 57 and name c ) SELRPN: 1 atoms have been selected out of 4034 SELRPN> (segi " " and resi 58 and name n ) SELRPN: 1 atoms have been selected out of 4034 SELRPN> (segi " " and resi 58 and name ca ) SELRPN: 1 atoms have been selected out of 4034 SELRPN> (segi " " and resi 58 and name c ) SELRPN: 1 atoms have been selected out of 4034 force-constant= 1 -94 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 58 and name n ) SELRPN: 1 atoms have been selected out of 4034 SELRPN> (segi " " and resi 58 and name ca ) SELRPN: 1 atoms have been selected out of 4034 SELRPN> (segi " " and resi 58 and name c ) SELRPN: 1 atoms have been selected out of 4034 SELRPN> (segi " " and resi 59 and name n ) SELRPN: 1 atoms have been selected out of 4034 force-constant= 1 -31 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 59 and name c ) SELRPN: 1 atoms have been selected out of 4034 SELRPN> (segi " " and resi 60 and name n ) SELRPN: 1 atoms have been selected out of 4034 SELRPN> (segi " " and resi 60 and name ca ) SELRPN: 1 atoms have been selected out of 4034 SELRPN> (segi " " and resi 60 and name c ) SELRPN: 1 atoms have been selected out of 4034 force-constant= 1 -112 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 60 and name n ) SELRPN: 1 atoms have been selected out of 4034 SELRPN> (segi " " and resi 60 and name ca ) SELRPN: 1 atoms have been selected out of 4034 SELRPN> (segi " " and resi 60 and name c ) SELRPN: 1 atoms have been selected out of 4034 SELRPN> (segi " " and resi 61 and name n ) SELRPN: 1 atoms have been selected out of 4034 force-constant= 1 132 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 61 and name c ) SELRPN: 1 atoms have been selected out of 4034 SELRPN> (segi " " and resi 62 and name n ) SELRPN: 1 atoms have been selected out of 4034 SELRPN> (segi " " and resi 62 and name ca ) SELRPN: 1 atoms have been selected out of 4034 SELRPN> (segi " " and resi 62 and name c ) SELRPN: 1 atoms have been selected out of 4034 force-constant= 1 93 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 62 and name n ) SELRPN: 1 atoms have been selected out of 4034 SELRPN> (segi " " and resi 62 and name ca ) SELRPN: 1 atoms have been selected out of 4034 SELRPN> (segi " " and resi 62 and name c ) SELRPN: 1 atoms have been selected out of 4034 SELRPN> (segi " " and resi 63 and name n ) SELRPN: 1 atoms have been selected out of 4034 force-constant= 1 8 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 66 and name c ) SELRPN: 1 atoms have been selected out of 4034 SELRPN> (segi " " and resi 67 and name n ) SELRPN: 1 atoms have been selected out of 4034 SELRPN> (segi " " and resi 67 and name ca ) SELRPN: 1 atoms have been selected out of 4034 SELRPN> (segi " " and resi 67 and name c ) SELRPN: 1 atoms have been selected out of 4034 force-constant= 1 -105 29 2 DIHEDRAL>assign SELRPN> (segi " " and resi 67 and name n ) SELRPN: 1 atoms have been selected out of 4034 SELRPN> (segi " " and resi 67 and name ca ) SELRPN: 1 atoms have been selected out of 4034 SELRPN> (segi " " and resi 67 and name c ) SELRPN: 1 atoms have been selected out of 4034 SELRPN> (segi " " and resi 68 and name n ) SELRPN: 1 atoms have been selected out of 4034 force-constant= 1 165 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 67 and name c ) SELRPN: 1 atoms have been selected out of 4034 SELRPN> (segi " " and resi 68 and name n ) SELRPN: 1 atoms have been selected out of 4034 SELRPN> (segi " " and resi 68 and name ca ) SELRPN: 1 atoms have been selected out of 4034 SELRPN> (segi " " and resi 68 and name c ) SELRPN: 1 atoms have been selected out of 4034 force-constant= 1 -61 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 68 and name n ) SELRPN: 1 atoms have been selected out of 4034 SELRPN> (segi " " and resi 68 and name ca ) SELRPN: 1 atoms have been selected out of 4034 SELRPN> (segi " " and resi 68 and name c ) SELRPN: 1 atoms have been selected out of 4034 SELRPN> (segi " " and resi 69 and name n ) SELRPN: 1 atoms have been selected out of 4034 force-constant= 1 -36 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 68 and name c ) SELRPN: 1 atoms have been selected out of 4034 SELRPN> (segi " " and resi 69 and name n ) SELRPN: 1 atoms have been selected out of 4034 SELRPN> (segi " " and resi 69 and name ca ) SELRPN: 1 atoms have been selected out of 4034 SELRPN> (segi " " and resi 69 and name c ) SELRPN: 1 atoms have been selected out of 4034 force-constant= 1 -65 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 69 and name n ) SELRPN: 1 atoms have been selected out of 4034 SELRPN> (segi " " and resi 69 and name ca ) SELRPN: 1 atoms have been selected out of 4034 SELRPN> (segi " " and resi 69 and name c ) SELRPN: 1 atoms have been selected out of 4034 SELRPN> (segi " " and resi 70 and name n ) SELRPN: 1 atoms have been selected out of 4034 force-constant= 1 -37 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 69 and name c ) SELRPN: 1 atoms have been selected out of 4034 SELRPN> (segi " " and resi 70 and name n ) SELRPN: 1 atoms have been selected out of 4034 SELRPN> (segi " " and resi 70 and name ca ) SELRPN: 1 atoms have been selected out of 4034 SELRPN> (segi " " and resi 70 and name c ) SELRPN: 1 atoms have been selected out of 4034 force-constant= 1 -68 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 70 and name n ) SELRPN: 1 atoms have been selected out of 4034 SELRPN> (segi " " and resi 70 and name ca ) SELRPN: 1 atoms have been selected out of 4034 SELRPN> (segi " " and resi 70 and name c ) SELRPN: 1 atoms have been selected out of 4034 SELRPN> (segi " " and resi 71 and name n ) SELRPN: 1 atoms have been selected out of 4034 force-constant= 1 -29 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 70 and name c ) SELRPN: 1 atoms have been selected out of 4034 SELRPN> (segi " " and resi 71 and name n ) SELRPN: 1 atoms have been selected out of 4034 SELRPN> (segi " " and resi 71 and name ca ) SELRPN: 1 atoms have been selected out of 4034 SELRPN> (segi " " and resi 71 and name c ) SELRPN: 1 atoms have been selected out of 4034 force-constant= 1 -89 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 71 and name n ) SELRPN: 1 atoms have been selected out of 4034 SELRPN> (segi " " and resi 71 and name ca ) SELRPN: 1 atoms have been selected out of 4034 SELRPN> (segi " " and resi 71 and name c ) SELRPN: 1 atoms have been selected out of 4034 SELRPN> (segi " " and resi 72 and name n ) SELRPN: 1 atoms have been selected out of 4034 force-constant= 1 3 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 75 and name c ) SELRPN: 1 atoms have been selected out of 4034 SELRPN> (segi " " and resi 76 and name n ) SELRPN: 1 atoms have been selected out of 4034 SELRPN> (segi " " and resi 76 and name ca ) SELRPN: 1 atoms have been selected out of 4034 SELRPN> (segi " " and resi 76 and name c ) SELRPN: 1 atoms have been selected out of 4034 force-constant= 1 86 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 76 and name n ) SELRPN: 1 atoms have been selected out of 4034 SELRPN> (segi " " and resi 76 and name ca ) SELRPN: 1 atoms have been selected out of 4034 SELRPN> (segi " " and resi 76 and name c ) SELRPN: 1 atoms have been selected out of 4034 SELRPN> (segi " " and resi 77 and name n ) SELRPN: 1 atoms have been selected out of 4034 force-constant= 1 1 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 76 and name c ) SELRPN: 1 atoms have been selected out of 4034 SELRPN> (segi " " and resi 77 and name n ) SELRPN: 1 atoms have been selected out of 4034 SELRPN> (segi " " and resi 77 and name ca ) SELRPN: 1 atoms have been selected out of 4034 SELRPN> (segi " " and resi 77 and name c ) SELRPN: 1 atoms have been selected out of 4034 force-constant= 1 -90 28 2 DIHEDRAL>assign SELRPN> (segi " " and resi 77 and name n ) SELRPN: 1 atoms have been selected out of 4034 SELRPN> (segi " " and resi 77 and name ca ) SELRPN: 1 atoms have been selected out of 4034 SELRPN> (segi " " and resi 77 and name c ) SELRPN: 1 atoms have been selected out of 4034 SELRPN> (segi " " and resi 78 and name n ) SELRPN: 1 atoms have been selected out of 4034 force-constant= 1 137 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 77 and name c ) SELRPN: 1 atoms have been selected out of 4034 SELRPN> (segi " " and resi 78 and name n ) SELRPN: 1 atoms have been selected out of 4034 SELRPN> (segi " " and resi 78 and name ca ) SELRPN: 1 atoms have been selected out of 4034 SELRPN> (segi " " and resi 78 and name c ) SELRPN: 1 atoms have been selected out of 4034 force-constant= 1 -122 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 78 and name n ) SELRPN: 1 atoms have been selected out of 4034 SELRPN> (segi " " and resi 78 and name ca ) SELRPN: 1 atoms have been selected out of 4034 SELRPN> (segi " " and resi 78 and name c ) SELRPN: 1 atoms have been selected out of 4034 SELRPN> (segi " " and resi 79 and name n ) SELRPN: 1 atoms have been selected out of 4034 force-constant= 1 138 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 78 and name c ) SELRPN: 1 atoms have been selected out of 4034 SELRPN> (segi " " and resi 79 and name n ) SELRPN: 1 atoms have been selected out of 4034 SELRPN> (segi " " and resi 79 and name ca ) SELRPN: 1 atoms have been selected out of 4034 SELRPN> (segi " " and resi 79 and name c ) SELRPN: 1 atoms have been selected out of 4034 force-constant= 1 -114 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 79 and name n ) SELRPN: 1 atoms have been selected out of 4034 SELRPN> (segi " " and resi 79 and name ca ) SELRPN: 1 atoms have been selected out of 4034 SELRPN> (segi " " and resi 79 and name c ) SELRPN: 1 atoms have been selected out of 4034 SELRPN> (segi " " and resi 80 and name n ) SELRPN: 1 atoms have been selected out of 4034 force-constant= 1 125 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 79 and name c ) SELRPN: 1 atoms have been selected out of 4034 SELRPN> (segi " " and resi 80 and name n ) SELRPN: 1 atoms have been selected out of 4034 SELRPN> (segi " " and resi 80 and name ca ) SELRPN: 1 atoms have been selected out of 4034 SELRPN> (segi " " and resi 80 and name c ) SELRPN: 1 atoms have been selected out of 4034 force-constant= 1 -112 20 2 DIHEDRAL>assign SELRPN> (segi " " and resi 80 and name n ) SELRPN: 1 atoms have been selected out of 4034 SELRPN> (segi " " and resi 80 and name ca ) SELRPN: 1 atoms have been selected out of 4034 SELRPN> (segi " " and resi 80 and name c ) SELRPN: 1 atoms have been selected out of 4034 SELRPN> (segi " " and resi 81 and name n ) SELRPN: 1 atoms have been selected out of 4034 force-constant= 1 132 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 80 and name c ) SELRPN: 1 atoms have been selected out of 4034 SELRPN> (segi " " and resi 81 and name n ) SELRPN: 1 atoms have been selected out of 4034 SELRPN> (segi " " and resi 81 and name ca ) SELRPN: 1 atoms have been selected out of 4034 SELRPN> (segi " " and resi 81 and name c ) SELRPN: 1 atoms have been selected out of 4034 force-constant= 1 -112 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 81 and name n ) SELRPN: 1 atoms have been selected out of 4034 SELRPN> (segi " " and resi 81 and name ca ) SELRPN: 1 atoms have been selected out of 4034 SELRPN> (segi " " and resi 81 and name c ) SELRPN: 1 atoms have been selected out of 4034 SELRPN> (segi " " and resi 82 and name n ) SELRPN: 1 atoms have been selected out of 4034 force-constant= 1 132 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 81 and name c ) SELRPN: 1 atoms have been selected out of 4034 SELRPN> (segi " " and resi 82 and name n ) SELRPN: 1 atoms have been selected out of 4034 SELRPN> (segi " " and resi 82 and name ca ) SELRPN: 1 atoms have been selected out of 4034 SELRPN> (segi " " and resi 82 and name c ) SELRPN: 1 atoms have been selected out of 4034 force-constant= 1 -133 28 2 DIHEDRAL>assign SELRPN> (segi " " and resi 82 and name n ) SELRPN: 1 atoms have been selected out of 4034 SELRPN> (segi " " and resi 82 and name ca ) SELRPN: 1 atoms have been selected out of 4034 SELRPN> (segi " " and resi 82 and name c ) SELRPN: 1 atoms have been selected out of 4034 SELRPN> (segi " " and resi 83 and name n ) SELRPN: 1 atoms have been selected out of 4034 force-constant= 1 148 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 82 and name c ) SELRPN: 1 atoms have been selected out of 4034 SELRPN> (segi " " and resi 83 and name n ) SELRPN: 1 atoms have been selected out of 4034 SELRPN> (segi " " and resi 83 and name ca ) SELRPN: 1 atoms have been selected out of 4034 SELRPN> (segi " " and resi 83 and name c ) SELRPN: 1 atoms have been selected out of 4034 force-constant= 1 -92 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 83 and name n ) SELRPN: 1 atoms have been selected out of 4034 SELRPN> (segi " " and resi 83 and name ca ) SELRPN: 1 atoms have been selected out of 4034 SELRPN> (segi " " and resi 83 and name c ) SELRPN: 1 atoms have been selected out of 4034 SELRPN> (segi " " and resi 84 and name n ) SELRPN: 1 atoms have been selected out of 4034 force-constant= 1 126 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 84 and name c ) SELRPN: 1 atoms have been selected out of 4034 SELRPN> (segi " " and resi 85 and name n ) SELRPN: 1 atoms have been selected out of 4034 SELRPN> (segi " " and resi 85 and name ca ) SELRPN: 1 atoms have been selected out of 4034 SELRPN> (segi " " and resi 85 and name c ) SELRPN: 1 atoms have been selected out of 4034 force-constant= 1 -78 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 85 and name n ) SELRPN: 1 atoms have been selected out of 4034 SELRPN> (segi " " and resi 85 and name ca ) SELRPN: 1 atoms have been selected out of 4034 SELRPN> (segi " " and resi 85 and name c ) SELRPN: 1 atoms have been selected out of 4034 SELRPN> (segi " " and resi 86 and name n ) SELRPN: 1 atoms have been selected out of 4034 force-constant= 1 -9 22 2 DIHEDRAL>assign SELRPN> (segi " " and resi 85 and name c ) SELRPN: 1 atoms have been selected out of 4034 SELRPN> (segi " " and resi 86 and name n ) SELRPN: 1 atoms have been selected out of 4034 SELRPN> (segi " " and resi 86 and name ca ) SELRPN: 1 atoms have been selected out of 4034 SELRPN> (segi " " and resi 86 and name c ) SELRPN: 1 atoms have been selected out of 4034 force-constant= 1 -98 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 86 and name n ) SELRPN: 1 atoms have been selected out of 4034 SELRPN> (segi " " and resi 86 and name ca ) SELRPN: 1 atoms have been selected out of 4034 SELRPN> (segi " " and resi 86 and name c ) SELRPN: 1 atoms have been selected out of 4034 SELRPN> (segi " " and resi 87 and name n ) SELRPN: 1 atoms have been selected out of 4034 force-constant= 1 6 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 87 and name c ) SELRPN: 1 atoms have been selected out of 4034 SELRPN> (segi " " and resi 88 and name n ) SELRPN: 1 atoms have been selected out of 4034 SELRPN> (segi " " and resi 88 and name ca ) SELRPN: 1 atoms have been selected out of 4034 SELRPN> (segi " " and resi 88 and name c ) SELRPN: 1 atoms have been selected out of 4034 force-constant= 1 -82 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 88 and name n ) SELRPN: 1 atoms have been selected out of 4034 SELRPN> (segi " " and resi 88 and name ca ) SELRPN: 1 atoms have been selected out of 4034 SELRPN> (segi " " and resi 88 and name c ) SELRPN: 1 atoms have been selected out of 4034 SELRPN> (segi " " and resi 89 and name n ) SELRPN: 1 atoms have been selected out of 4034 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 $ACCEPT set to 0.000000E+00 (real) X-PLOR> X-PLOR> ! since we do not use SHAKe, increase the water bond angle energy constant X-PLOR> parameter PARRDR> angle (resn tip3) (resn tip3) (resn tip3) 500 TOKEN SELRPN: 2649 atoms have been selected out of 4034 SELRPN: 2649 atoms have been selected out of 4034 SELRPN: 2649 atoms have been selected out of 4034 PARRDR> end X-PLOR> X-PLOR> ! reduce improper and angle force constant for some atoms X-PLOR> evaluate ($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 4034 SELRPN: 1385 atoms have been selected out of 4034 SELRPN: 1385 atoms have been selected out of 4034 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4034 atoms have been selected out of 4034 SELRPN: 4034 atoms have been selected out of 4034 SELRPN: 4034 atoms have been selected out of 4034 SELRPN: 4034 atoms have been selected out of 4034 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 4034 X-PLOR> minimize powell nstep=40 drop=100 end POWELL: number of degrees of freedom= 7947 NBONDS: generating intra-molecular exclusion list with mode= 5 MAKINB: mode 5 found 10401 exclusions, 3543 interactions(1-4) and 6858 GB exclusions NBONDS: found 393816 intra-atom interactions --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-7693.293 grad(E)=15.625 E(BOND)=143.586 E(ANGL)=207.921 | | E(DIHE)=644.365 E(IMPR)=10.512 E(VDW )=816.798 E(ELEC)=-9617.607 | | E(HARM)=0.000 E(CDIH)=1.075 E(NCS )=0.000 E(NOE )=100.057 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.0001 ----------------------- | Etotal =-7778.104 grad(E)=14.280 E(BOND)=149.688 E(ANGL)=216.862 | | E(DIHE)=644.365 E(IMPR)=10.512 E(VDW )=809.382 E(ELEC)=-9710.045 | | E(HARM)=0.000 E(CDIH)=1.075 E(NCS )=0.000 E(NOE )=100.057 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 3 ------ stepsize= 0.0002 ----------------------- | Etotal =-7858.566 grad(E)=14.096 E(BOND)=211.136 E(ANGL)=305.383 | | E(DIHE)=644.365 E(IMPR)=10.512 E(VDW )=793.080 E(ELEC)=-9924.174 | | E(HARM)=0.000 E(CDIH)=1.075 E(NCS )=0.000 E(NOE )=100.057 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0003 ----------------------- | Etotal =-7979.084 grad(E)=13.263 E(BOND)=300.923 E(ANGL)=249.851 | | E(DIHE)=644.365 E(IMPR)=10.512 E(VDW )=780.164 E(ELEC)=-10066.032 | | E(HARM)=0.000 E(CDIH)=1.075 E(NCS )=0.000 E(NOE )=100.057 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0004 ----------------------- | Etotal =-8033.283 grad(E)=13.492 E(BOND)=473.920 E(ANGL)=214.558 | | E(DIHE)=644.365 E(IMPR)=10.512 E(VDW )=765.773 E(ELEC)=-10243.542 | | E(HARM)=0.000 E(CDIH)=1.075 E(NCS )=0.000 E(NOE )=100.057 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= 0.0007 ----------------------- | Etotal =-8200.300 grad(E)=13.212 E(BOND)=505.076 E(ANGL)=216.142 | | E(DIHE)=644.365 E(IMPR)=10.512 E(VDW )=772.860 E(ELEC)=-10450.387 | | E(HARM)=0.000 E(CDIH)=1.075 E(NCS )=0.000 E(NOE )=100.057 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0013 ----------------------- | Etotal =-8307.007 grad(E)=14.526 E(BOND)=726.837 E(ANGL)=230.675 | | E(DIHE)=644.365 E(IMPR)=10.512 E(VDW )=794.943 E(ELEC)=-10815.471 | | E(HARM)=0.000 E(CDIH)=1.075 E(NCS )=0.000 E(NOE )=100.057 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= 0.0010 ----------------------- | Etotal =-8590.412 grad(E)=16.309 E(BOND)=620.722 E(ANGL)=269.696 | | E(DIHE)=644.365 E(IMPR)=10.512 E(VDW )=839.926 E(ELEC)=-11076.765 | | E(HARM)=0.000 E(CDIH)=1.075 E(NCS )=0.000 E(NOE )=100.057 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= 0.0000 ----------------------- | Etotal =-8590.661 grad(E)=16.506 E(BOND)=620.575 E(ANGL)=275.361 | | E(DIHE)=644.365 E(IMPR)=10.512 E(VDW )=841.971 E(ELEC)=-11084.578 | | E(HARM)=0.000 E(CDIH)=1.075 E(NCS )=0.000 E(NOE )=100.057 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 10 ------ stepsize= 0.0004 ----------------------- | Etotal =-8868.666 grad(E)=15.330 E(BOND)=615.956 E(ANGL)=278.767 | | E(DIHE)=644.365 E(IMPR)=10.512 E(VDW )=893.383 E(ELEC)=-11412.782 | | E(HARM)=0.000 E(CDIH)=1.075 E(NCS )=0.000 E(NOE )=100.057 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= -0.0001 ----------------------- | Etotal =-8873.638 grad(E)=14.787 E(BOND)=604.953 E(ANGL)=257.036 | | E(DIHE)=644.365 E(IMPR)=10.512 E(VDW )=885.028 E(ELEC)=-11376.663 | | E(HARM)=0.000 E(CDIH)=1.075 E(NCS )=0.000 E(NOE )=100.057 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= 0.0004 ----------------------- | Etotal =-8986.738 grad(E)=13.700 E(BOND)=430.880 E(ANGL)=239.492 | | E(DIHE)=644.365 E(IMPR)=10.512 E(VDW )=877.171 E(ELEC)=-11290.290 | | E(HARM)=0.000 E(CDIH)=1.075 E(NCS )=0.000 E(NOE )=100.057 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= -0.0001 ----------------------- | Etotal =-8990.175 grad(E)=13.310 E(BOND)=449.544 E(ANGL)=229.177 | | E(DIHE)=644.365 E(IMPR)=10.512 E(VDW )=878.122 E(ELEC)=-11303.026 | | E(HARM)=0.000 E(CDIH)=1.075 E(NCS )=0.000 E(NOE )=100.057 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= 0.0003 ----------------------- | Etotal =-9042.214 grad(E)=12.927 E(BOND)=382.582 E(ANGL)=216.874 | | E(DIHE)=644.365 E(IMPR)=10.512 E(VDW )=874.903 E(ELEC)=-11272.581 | | E(HARM)=0.000 E(CDIH)=1.075 E(NCS )=0.000 E(NOE )=100.057 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 15 ------ stepsize= 0.0003 ----------------------- | Etotal =-9057.607 grad(E)=13.197 E(BOND)=339.166 E(ANGL)=219.629 | | E(DIHE)=644.365 E(IMPR)=10.512 E(VDW )=872.342 E(ELEC)=-11244.753 | | E(HARM)=0.000 E(CDIH)=1.075 E(NCS )=0.000 E(NOE )=100.057 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 16 ------ stepsize= 0.0006 ----------------------- | Etotal =-9098.368 grad(E)=13.521 E(BOND)=289.388 E(ANGL)=283.243 | | E(DIHE)=644.365 E(IMPR)=10.512 E(VDW )=861.399 E(ELEC)=-11288.407 | | E(HARM)=0.000 E(CDIH)=1.075 E(NCS )=0.000 E(NOE )=100.057 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 17 ------ stepsize= -0.0001 ----------------------- | Etotal =-9101.889 grad(E)=13.144 E(BOND)=298.124 E(ANGL)=259.233 | | E(DIHE)=644.365 E(IMPR)=10.512 E(VDW )=863.571 E(ELEC)=-11278.825 | | E(HARM)=0.000 E(CDIH)=1.075 E(NCS )=0.000 E(NOE )=100.057 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 18 ------ stepsize= 0.0005 ----------------------- | Etotal =-9167.760 grad(E)=13.018 E(BOND)=263.789 E(ANGL)=256.001 | | E(DIHE)=644.365 E(IMPR)=10.512 E(VDW )=858.692 E(ELEC)=-11302.252 | | E(HARM)=0.000 E(CDIH)=1.075 E(NCS )=0.000 E(NOE )=100.057 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 19 ------ stepsize= 0.0012 ----------------------- | Etotal =-9238.275 grad(E)=13.776 E(BOND)=255.502 E(ANGL)=256.500 | | E(DIHE)=644.365 E(IMPR)=10.512 E(VDW )=854.434 E(ELEC)=-11360.720 | | E(HARM)=0.000 E(CDIH)=1.075 E(NCS )=0.000 E(NOE )=100.057 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 20 ------ stepsize= 0.0008 ----------------------- | Etotal =-9408.222 grad(E)=13.873 E(BOND)=345.042 E(ANGL)=237.578 | | E(DIHE)=644.365 E(IMPR)=10.512 E(VDW )=834.524 E(ELEC)=-11581.375 | | E(HARM)=0.000 E(CDIH)=1.075 E(NCS )=0.000 E(NOE )=100.057 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 21 ------ stepsize= 0.0003 ----------------------- | Etotal =-9418.959 grad(E)=14.463 E(BOND)=396.125 E(ANGL)=250.034 | | E(DIHE)=644.365 E(IMPR)=10.512 E(VDW )=832.486 E(ELEC)=-11653.612 | | E(HARM)=0.000 E(CDIH)=1.075 E(NCS )=0.000 E(NOE )=100.057 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 394124 intra-atom interactions --------------- cycle= 22 ------ stepsize= 0.0006 ----------------------- | Etotal =-9421.887 grad(E)=15.421 E(BOND)=703.769 E(ANGL)=288.280 | | E(DIHE)=644.365 E(IMPR)=10.512 E(VDW )=813.309 E(ELEC)=-11983.254 | | E(HARM)=0.000 E(CDIH)=1.075 E(NCS )=0.000 E(NOE )=100.057 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 23 ------ stepsize= -0.0003 ----------------------- | Etotal =-9510.999 grad(E)=12.982 E(BOND)=514.416 E(ANGL)=220.331 | | E(DIHE)=644.365 E(IMPR)=10.512 E(VDW )=819.430 E(ELEC)=-11821.186 | | E(HARM)=0.000 E(CDIH)=1.075 E(NCS )=0.000 E(NOE )=100.057 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 24 ------ stepsize= 0.0003 ----------------------- | Etotal =-9539.948 grad(E)=12.834 E(BOND)=473.139 E(ANGL)=217.985 | | E(DIHE)=644.365 E(IMPR)=10.512 E(VDW )=816.931 E(ELEC)=-11804.013 | | E(HARM)=0.000 E(CDIH)=1.075 E(NCS )=0.000 E(NOE )=100.057 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 25 ------ stepsize= 0.0006 ----------------------- | Etotal =-9563.416 grad(E)=13.147 E(BOND)=417.179 E(ANGL)=220.821 | | E(DIHE)=644.365 E(IMPR)=10.512 E(VDW )=812.461 E(ELEC)=-11769.886 | | E(HARM)=0.000 E(CDIH)=1.075 E(NCS )=0.000 E(NOE )=100.057 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 26 ------ stepsize= 0.0006 ----------------------- | Etotal =-9604.575 grad(E)=13.504 E(BOND)=380.414 E(ANGL)=254.700 | | E(DIHE)=644.365 E(IMPR)=10.512 E(VDW )=816.542 E(ELEC)=-11812.240 | | E(HARM)=0.000 E(CDIH)=1.075 E(NCS )=0.000 E(NOE )=100.057 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 27 ------ stepsize= -0.0001 ----------------------- | Etotal =-9606.924 grad(E)=13.180 E(BOND)=385.235 E(ANGL)=240.644 | | E(DIHE)=644.365 E(IMPR)=10.512 E(VDW )=815.477 E(ELEC)=-11804.289 | | E(HARM)=0.000 E(CDIH)=1.075 E(NCS )=0.000 E(NOE )=100.057 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 28 ------ stepsize= 0.0005 ----------------------- | Etotal =-9661.282 grad(E)=13.225 E(BOND)=365.242 E(ANGL)=253.929 | | E(DIHE)=644.365 E(IMPR)=10.512 E(VDW )=829.024 E(ELEC)=-11865.487 | | E(HARM)=0.000 E(CDIH)=1.075 E(NCS )=0.000 E(NOE )=100.057 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 29 ------ stepsize= 0.0003 ----------------------- | Etotal =-9669.027 grad(E)=13.579 E(BOND)=367.772 E(ANGL)=269.046 | | E(DIHE)=644.365 E(IMPR)=10.512 E(VDW )=839.545 E(ELEC)=-11901.400 | | E(HARM)=0.000 E(CDIH)=1.075 E(NCS )=0.000 E(NOE )=100.057 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 30 ------ stepsize= 0.0004 ----------------------- | Etotal =-9711.433 grad(E)=13.277 E(BOND)=339.836 E(ANGL)=227.529 | | E(DIHE)=644.365 E(IMPR)=10.512 E(VDW )=851.018 E(ELEC)=-11885.826 | | E(HARM)=0.000 E(CDIH)=1.075 E(NCS )=0.000 E(NOE )=100.057 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 31 ------ stepsize= -0.0001 ----------------------- | Etotal =-9715.363 grad(E)=12.944 E(BOND)=343.826 E(ANGL)=226.047 | | E(DIHE)=644.365 E(IMPR)=10.512 E(VDW )=848.120 E(ELEC)=-11889.365 | | E(HARM)=0.000 E(CDIH)=1.075 E(NCS )=0.000 E(NOE )=100.057 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 32 ------ stepsize= 0.0003 ----------------------- | Etotal =-9745.460 grad(E)=12.831 E(BOND)=350.004 E(ANGL)=223.069 | | E(DIHE)=644.365 E(IMPR)=10.512 E(VDW )=850.977 E(ELEC)=-11925.519 | | E(HARM)=0.000 E(CDIH)=1.075 E(NCS )=0.000 E(NOE )=100.057 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 33 ------ stepsize= 0.0013 ----------------------- | Etotal =-9797.582 grad(E)=13.414 E(BOND)=416.672 E(ANGL)=239.521 | | E(DIHE)=644.365 E(IMPR)=10.512 E(VDW )=868.906 E(ELEC)=-12078.690 | | E(HARM)=0.000 E(CDIH)=1.075 E(NCS )=0.000 E(NOE )=100.057 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 34 ------ stepsize= 0.0008 ----------------------- | Etotal =-9832.120 grad(E)=14.071 E(BOND)=541.832 E(ANGL)=251.456 | | E(DIHE)=644.365 E(IMPR)=10.512 E(VDW )=888.337 E(ELEC)=-12269.754 | | E(HARM)=0.000 E(CDIH)=1.075 E(NCS )=0.000 E(NOE )=100.057 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 35 ------ stepsize= -0.0003 ----------------------- | Etotal =-9850.726 grad(E)=13.133 E(BOND)=481.712 E(ANGL)=230.086 | | E(DIHE)=644.365 E(IMPR)=10.512 E(VDW )=878.887 E(ELEC)=-12197.421 | | E(HARM)=0.000 E(CDIH)=1.075 E(NCS )=0.000 E(NOE )=100.057 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 36 ------ stepsize= 0.0005 ----------------------- | Etotal =-9911.603 grad(E)=12.881 E(BOND)=434.359 E(ANGL)=222.192 | | E(DIHE)=644.365 E(IMPR)=10.512 E(VDW )=887.130 E(ELEC)=-12211.293 | | E(HARM)=0.000 E(CDIH)=1.075 E(NCS )=0.000 E(NOE )=100.057 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 37 ------ stepsize= 0.0008 ----------------------- | Etotal =-9951.677 grad(E)=13.174 E(BOND)=397.989 E(ANGL)=221.288 | | E(DIHE)=644.365 E(IMPR)=10.512 E(VDW )=906.026 E(ELEC)=-12232.990 | | E(HARM)=0.000 E(CDIH)=1.075 E(NCS )=0.000 E(NOE )=100.057 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 394643 intra-atom interactions --------------- cycle= 38 ------ stepsize= 0.0010 ----------------------- | Etotal =-9954.956 grad(E)=15.097 E(BOND)=386.301 E(ANGL)=349.746 | | E(DIHE)=644.365 E(IMPR)=10.512 E(VDW )=928.127 E(ELEC)=-12375.140 | | E(HARM)=0.000 E(CDIH)=1.075 E(NCS )=0.000 E(NOE )=100.057 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 39 ------ stepsize= -0.0005 ----------------------- | Etotal =-10005.453 grad(E)=13.070 E(BOND)=379.822 E(ANGL)=252.948 | | E(DIHE)=644.365 E(IMPR)=10.512 E(VDW )=915.242 E(ELEC)=-12309.475 | | E(HARM)=0.000 E(CDIH)=1.075 E(NCS )=0.000 E(NOE )=100.057 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 40 ------ stepsize= 0.0006 ----------------------- | Etotal =-10047.097 grad(E)=12.809 E(BOND)=336.599 E(ANGL)=237.636 | | E(DIHE)=644.365 E(IMPR)=10.512 E(VDW )=922.985 E(ELEC)=-12300.326 | | E(HARM)=0.000 E(CDIH)=1.075 E(NCS )=0.000 E(NOE )=100.057 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- 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 4034 X-PLOR> vector do (refx=x) (all) SELRPN: 4034 atoms have been selected out of 4034 X-PLOR> vector do (refy=y) (all) SELRPN: 4034 atoms have been selected out of 4034 X-PLOR> vector do (refz=z) (all) SELRPN: 4034 atoms have been selected out of 4034 X-PLOR> restraints harmonic HARMonic> exponent = 2 HARMonic> end X-PLOR> vector do (harmonic = 0) (all) SELRPN: 4034 atoms have been selected out of 4034 X-PLOR> vector do (harmonic = 10) (not name h*) SELRPN: 1578 atoms have been selected out of 4034 X-PLOR> vector do (harmonic = 20.0)(resname ANI and name OO) SELRPN: 0 atoms have been selected out of 4034 X-PLOR> vector do (harmonic = 0.0) (resname ANI and name Z ) SELRPN: 0 atoms have been selected out of 4034 X-PLOR> vector do (harmonic = 0.0) (resname ANI and name X ) SELRPN: 0 atoms have been selected out of 4034 X-PLOR> vector do (harmonic = 0.0) (resname ANI and name Y ) SELRPN: 0 atoms have been selected out of 4034 X-PLOR> X-PLOR> constraints CONS> interaction (not resname ANI) (not resname ANI) SELRPN: 4034 atoms have been selected out of 4034 SELRPN: 4034 atoms have been selected out of 4034 CONS> interaction ( resname ANI) ( resname ANI) SELRPN: 0 atoms have been selected out of 4034 SELRPN: 0 atoms have been selected out of 4034 CONS> end X-PLOR> X-PLOR> minimize powell nstep=40 drop=10 end POWELL: number of degrees of freedom= 12102 NBONDS: generating intra-molecular exclusion list with mode= 5 MAKINB: mode 5 found 10401 exclusions, 3543 interactions(1-4) and 6858 GB exclusions NBONDS: found 394630 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 =-10047.097 grad(E)=12.809 E(BOND)=336.599 E(ANGL)=237.636 | | E(DIHE)=644.365 E(IMPR)=10.512 E(VDW )=922.985 E(ELEC)=-12300.326 | | E(HARM)=0.000 E(CDIH)=1.075 E(NCS )=0.000 E(NOE )=100.057 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.0000 ----------------------- | Etotal =-10064.398 grad(E)=12.531 E(BOND)=328.642 E(ANGL)=235.994 | | E(DIHE)=644.320 E(IMPR)=5.933 E(VDW )=920.704 E(ELEC)=-12300.921 | | E(HARM)=0.001 E(CDIH)=1.059 E(NCS )=0.000 E(NOE )=99.870 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 3 ------ stepsize= 0.0000 ----------------------- | Etotal =-10072.625 grad(E)=12.295 E(BOND)=323.535 E(ANGL)=234.919 | | E(DIHE)=644.289 E(IMPR)=5.952 E(VDW )=919.199 E(ELEC)=-12301.315 | | E(HARM)=0.002 E(CDIH)=1.048 E(NCS )=0.000 E(NOE )=99.746 | | 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= 4 ------ stepsize= 0.0001 ----------------------- | Etotal =-10216.176 grad(E)=7.618 E(BOND)=245.381 E(ANGL)=213.679 | | E(DIHE)=643.607 E(IMPR)=6.446 E(VDW )=886.935 E(ELEC)=-12310.212 | | E(HARM)=0.173 E(CDIH)=0.851 E(NCS )=0.000 E(NOE )=96.965 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0001 ----------------------- | Etotal =-10283.382 grad(E)=6.880 E(BOND)=249.371 E(ANGL)=194.715 | | E(DIHE)=642.731 E(IMPR)=7.304 E(VDW )=849.269 E(ELEC)=-12321.707 | | E(HARM)=0.810 E(CDIH)=0.709 E(NCS )=0.000 E(NOE )=93.416 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= 0.0002 ----------------------- | Etotal =-10381.287 grad(E)=5.042 E(BOND)=241.669 E(ANGL)=173.171 | | E(DIHE)=641.632 E(IMPR)=19.422 E(VDW )=802.504 E(ELEC)=-12349.008 | | E(HARM)=1.408 E(CDIH)=0.602 E(NCS )=0.000 E(NOE )=87.312 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0014 ----------------------- | Etotal =-9948.826 grad(E)=23.234 E(BOND)=940.166 E(ANGL)=214.171 | | E(DIHE)=635.411 E(IMPR)=90.871 E(VDW )=607.950 E(ELEC)=-12511.411 | | E(HARM)=16.142 E(CDIH)=3.263 E(NCS )=0.000 E(NOE )=54.612 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= 0.0004 ----------------------- | Etotal =-10449.895 grad(E)=6.836 E(BOND)=295.810 E(ANGL)=156.225 | | E(DIHE)=639.972 E(IMPR)=26.284 E(VDW )=740.422 E(ELEC)=-12390.879 | | E(HARM)=3.356 E(CDIH)=0.640 E(NCS )=0.000 E(NOE )=78.275 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= 0.0006 ----------------------- | Etotal =-10584.545 grad(E)=6.653 E(BOND)=318.806 E(ANGL)=137.184 | | E(DIHE)=636.354 E(IMPR)=84.816 E(VDW )=648.199 E(ELEC)=-12484.464 | | E(HARM)=10.098 E(CDIH)=2.277 E(NCS )=0.000 E(NOE )=62.184 | | 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= 10 ------ stepsize= 0.0001 ----------------------- | Etotal =-10584.421 grad(E)=7.431 E(BOND)=334.906 E(ANGL)=139.789 | | E(DIHE)=635.942 E(IMPR)=86.682 E(VDW )=639.268 E(ELEC)=-12495.407 | | E(HARM)=11.256 E(CDIH)=2.718 E(NCS )=0.000 E(NOE )=60.425 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 394669 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 11 ------ stepsize= 0.0006 ----------------------- | Etotal =-10720.659 grad(E)=6.399 E(BOND)=337.736 E(ANGL)=168.943 | | E(DIHE)=631.473 E(IMPR)=76.139 E(VDW )=567.497 E(ELEC)=-12577.139 | | E(HARM)=23.756 E(CDIH)=5.129 E(NCS )=0.000 E(NOE )=45.807 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= -0.0001 ----------------------- | Etotal =-10723.401 grad(E)=5.595 E(BOND)=322.397 E(ANGL)=161.626 | | E(DIHE)=632.059 E(IMPR)=76.432 E(VDW )=576.008 E(ELEC)=-12565.780 | | E(HARM)=21.655 E(CDIH)=4.599 E(NCS )=0.000 E(NOE )=47.605 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= 0.0005 ----------------------- | Etotal =-10817.592 grad(E)=5.362 E(BOND)=290.963 E(ANGL)=171.853 | | E(DIHE)=629.421 E(IMPR)=68.017 E(VDW )=547.284 E(ELEC)=-12598.621 | | E(HARM)=30.487 E(CDIH)=3.766 E(NCS )=0.000 E(NOE )=39.239 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= 0.0001 ----------------------- | Etotal =-10818.890 grad(E)=5.921 E(BOND)=294.880 E(ANGL)=174.963 | | E(DIHE)=629.086 E(IMPR)=67.308 E(VDW )=543.878 E(ELEC)=-12602.909 | | E(HARM)=31.862 E(CDIH)=3.814 E(NCS )=0.000 E(NOE )=38.228 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 15 ------ stepsize= 0.0005 ----------------------- | Etotal =-10896.154 grad(E)=5.826 E(BOND)=276.930 E(ANGL)=188.650 | | E(DIHE)=626.488 E(IMPR)=62.796 E(VDW )=514.912 E(ELEC)=-12644.456 | | E(HARM)=44.526 E(CDIH)=3.110 E(NCS )=0.000 E(NOE )=30.889 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 16 ------ stepsize= -0.0001 ----------------------- | Etotal =-10899.199 grad(E)=4.780 E(BOND)=267.387 E(ANGL)=184.588 | | E(DIHE)=626.895 E(IMPR)=63.162 E(VDW )=519.261 E(ELEC)=-12637.734 | | E(HARM)=42.222 E(CDIH)=3.024 E(NCS )=0.000 E(NOE )=31.995 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 17 ------ stepsize= 0.0004 ----------------------- | Etotal =-10967.587 grad(E)=3.388 E(BOND)=243.290 E(ANGL)=190.728 | | E(DIHE)=625.169 E(IMPR)=60.815 E(VDW )=503.167 E(ELEC)=-12673.681 | | E(HARM)=52.646 E(CDIH)=2.575 E(NCS )=0.000 E(NOE )=27.704 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 18 ------ stepsize= 0.0002 ----------------------- | Etotal =-10974.919 grad(E)=4.403 E(BOND)=249.132 E(ANGL)=197.486 | | E(DIHE)=624.429 E(IMPR)=60.567 E(VDW )=496.666 E(ELEC)=-12689.837 | | E(HARM)=58.007 E(CDIH)=2.681 E(NCS )=0.000 E(NOE )=25.950 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 19 ------ stepsize= 0.0005 ----------------------- | Etotal =-11045.442 grad(E)=3.896 E(BOND)=234.993 E(ANGL)=195.828 | | E(DIHE)=622.494 E(IMPR)=63.341 E(VDW )=482.608 E(ELEC)=-12739.877 | | E(HARM)=72.002 E(CDIH)=1.477 E(NCS )=0.000 E(NOE )=21.690 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 20 ------ stepsize= 0.0001 ----------------------- | Etotal =-11046.158 grad(E)=4.304 E(BOND)=238.510 E(ANGL)=196.984 | | E(DIHE)=622.287 E(IMPR)=63.784 E(VDW )=481.245 E(ELEC)=-12745.421 | | E(HARM)=73.748 E(CDIH)=1.437 E(NCS )=0.000 E(NOE )=21.267 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 21 ------ stepsize= 0.0006 ----------------------- | Etotal =-11105.419 grad(E)=4.395 E(BOND)=264.080 E(ANGL)=199.591 | | E(DIHE)=620.786 E(IMPR)=64.621 E(VDW )=463.227 E(ELEC)=-12827.893 | | E(HARM)=92.523 E(CDIH)=0.998 E(NCS )=0.000 E(NOE )=16.647 | | 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= 22 ------ stepsize= -0.0001 ----------------------- | Etotal =-11106.432 grad(E)=3.851 E(BOND)=255.490 E(ANGL)=197.862 | | E(DIHE)=620.953 E(IMPR)=64.399 E(VDW )=465.048 E(ELEC)=-12818.430 | | E(HARM)=90.152 E(CDIH)=0.984 E(NCS )=0.000 E(NOE )=17.109 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 394748 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 23 ------ stepsize= 0.0005 ----------------------- | Etotal =-11159.115 grad(E)=3.271 E(BOND)=265.855 E(ANGL)=192.332 | | E(DIHE)=619.971 E(IMPR)=65.846 E(VDW )=458.849 E(ELEC)=-12881.711 | | E(HARM)=103.415 E(CDIH)=0.885 E(NCS )=0.000 E(NOE )=15.442 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 24 ------ stepsize= 0.0001 ----------------------- | Etotal =-11159.526 grad(E)=3.575 E(BOND)=270.225 E(ANGL)=192.726 | | E(DIHE)=619.878 E(IMPR)=66.021 E(VDW )=458.378 E(ELEC)=-12887.813 | | E(HARM)=104.819 E(CDIH)=0.930 E(NCS )=0.000 E(NOE )=15.310 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 25 ------ stepsize= 0.0006 ----------------------- | Etotal =-11207.190 grad(E)=3.463 E(BOND)=277.889 E(ANGL)=184.299 | | E(DIHE)=618.867 E(IMPR)=65.951 E(VDW )=458.234 E(ELEC)=-12947.729 | | E(HARM)=118.919 E(CDIH)=1.575 E(NCS )=0.000 E(NOE )=14.803 | | 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= 26 ------ stepsize= 0.0000 ----------------------- | Etotal =-11207.278 grad(E)=3.615 E(BOND)=279.721 E(ANGL)=184.319 | | E(DIHE)=618.822 E(IMPR)=65.966 E(VDW )=458.279 E(ELEC)=-12950.420 | | E(HARM)=119.610 E(CDIH)=1.633 E(NCS )=0.000 E(NOE )=14.792 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 27 ------ stepsize= 0.0006 ----------------------- | Etotal =-11257.139 grad(E)=3.461 E(BOND)=284.261 E(ANGL)=174.308 | | E(DIHE)=617.725 E(IMPR)=66.370 E(VDW )=459.753 E(ELEC)=-13011.183 | | E(HARM)=135.563 E(CDIH)=1.672 E(NCS )=0.000 E(NOE )=14.391 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 28 ------ stepsize= 0.0000 ----------------------- | Etotal =-11257.221 grad(E)=3.603 E(BOND)=285.848 E(ANGL)=174.325 | | E(DIHE)=617.682 E(IMPR)=66.406 E(VDW )=459.876 E(ELEC)=-13013.751 | | E(HARM)=136.301 E(CDIH)=1.704 E(NCS )=0.000 E(NOE )=14.388 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 29 ------ stepsize= 0.0006 ----------------------- | Etotal =-11307.338 grad(E)=3.543 E(BOND)=274.042 E(ANGL)=166.920 | | E(DIHE)=616.647 E(IMPR)=64.929 E(VDW )=466.106 E(ELEC)=-13062.567 | | E(HARM)=150.912 E(CDIH)=1.140 E(NCS )=0.000 E(NOE )=14.535 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 30 ------ stepsize= 0.0000 ----------------------- | Etotal =-11307.371 grad(E)=3.630 E(BOND)=274.601 E(ANGL)=167.007 | | E(DIHE)=616.621 E(IMPR)=64.912 E(VDW )=466.308 E(ELEC)=-13063.840 | | E(HARM)=151.334 E(CDIH)=1.139 E(NCS )=0.000 E(NOE )=14.548 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 31 ------ stepsize= 0.0006 ----------------------- | Etotal =-11336.808 grad(E)=4.308 E(BOND)=270.536 E(ANGL)=170.206 | | E(DIHE)=615.668 E(IMPR)=61.442 E(VDW )=475.654 E(ELEC)=-13110.528 | | E(HARM)=163.993 E(CDIH)=0.927 E(NCS )=0.000 E(NOE )=15.293 | | 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= 32 ------ stepsize= -0.0002 ----------------------- | Etotal =-11342.779 grad(E)=2.939 E(BOND)=261.050 E(ANGL)=166.599 | | E(DIHE)=615.937 E(IMPR)=62.220 E(VDW )=472.572 E(ELEC)=-13096.971 | | E(HARM)=159.976 E(CDIH)=0.833 E(NCS )=0.000 E(NOE )=15.005 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 33 ------ stepsize= 0.0005 ----------------------- | Etotal =-11372.096 grad(E)=2.354 E(BOND)=249.046 E(ANGL)=161.052 | | E(DIHE)=615.270 E(IMPR)=61.207 E(VDW )=479.527 E(ELEC)=-13118.013 | | E(HARM)=164.342 E(CDIH)=0.483 E(NCS )=0.000 E(NOE )=14.991 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 34 ------ stepsize= 0.0002 ----------------------- | Etotal =-11374.016 grad(E)=2.957 E(BOND)=250.876 E(ANGL)=160.602 | | E(DIHE)=615.057 E(IMPR)=60.993 E(VDW )=481.995 E(ELEC)=-13124.939 | | E(HARM)=165.945 E(CDIH)=0.438 E(NCS )=0.000 E(NOE )=15.017 | | 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= 35 ------ stepsize= 0.0006 ----------------------- | Etotal =-11406.450 grad(E)=2.872 E(BOND)=245.565 E(ANGL)=157.754 | | E(DIHE)=614.541 E(IMPR)=57.902 E(VDW )=490.628 E(ELEC)=-13159.437 | | E(HARM)=171.350 E(CDIH)=0.518 E(NCS )=0.000 E(NOE )=14.729 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 36 ------ stepsize= 0.0000 ----------------------- | Etotal =-11406.496 grad(E)=2.982 E(BOND)=246.171 E(ANGL)=157.960 | | E(DIHE)=614.522 E(IMPR)=57.800 E(VDW )=490.995 E(ELEC)=-13160.792 | | E(HARM)=171.592 E(CDIH)=0.532 E(NCS )=0.000 E(NOE )=14.724 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 394859 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 37 ------ stepsize= 0.0006 ----------------------- | Etotal =-11431.960 grad(E)=3.171 E(BOND)=260.018 E(ANGL)=158.865 | | E(DIHE)=613.598 E(IMPR)=56.230 E(VDW )=497.026 E(ELEC)=-13209.050 | | E(HARM)=176.072 E(CDIH)=0.933 E(NCS )=0.000 E(NOE )=14.349 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 38 ------ stepsize= -0.0001 ----------------------- | Etotal =-11433.021 grad(E)=2.629 E(BOND)=253.957 E(ANGL)=157.572 | | E(DIHE)=613.746 E(IMPR)=56.421 E(VDW )=495.901 E(ELEC)=-13201.001 | | E(HARM)=175.195 E(CDIH)=0.805 E(NCS )=0.000 E(NOE )=14.383 | | 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= 39 ------ stepsize= 0.0005 ----------------------- | Etotal =-11456.055 grad(E)=2.321 E(BOND)=261.208 E(ANGL)=157.642 | | E(DIHE)=613.204 E(IMPR)=54.115 E(VDW )=501.201 E(ELEC)=-13234.392 | | E(HARM)=176.439 E(CDIH)=0.702 E(NCS )=0.000 E(NOE )=13.825 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 40 ------ stepsize= 0.0001 ----------------------- | Etotal =-11456.437 grad(E)=2.605 E(BOND)=264.497 E(ANGL)=158.219 | | E(DIHE)=613.129 E(IMPR)=53.803 E(VDW )=502.047 E(ELEC)=-13239.297 | | E(HARM)=176.697 E(CDIH)=0.707 E(NCS )=0.000 E(NOE )=13.759 | | 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 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum X-PLOR> vector do (refx=x) (not resname ANI) SELRPN: 4034 atoms have been selected out of 4034 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4034 atoms have been selected out of 4034 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4034 atoms have been selected out of 4034 X-PLOR> minimize powell nstep=40 drop=10 end POWELL: number of degrees of freedom= 12102 --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-11633.135 grad(E)=2.724 E(BOND)=264.497 E(ANGL)=158.219 | | E(DIHE)=613.129 E(IMPR)=53.803 E(VDW )=502.047 E(ELEC)=-13239.297 | | E(HARM)=0.000 E(CDIH)=0.707 E(NCS )=0.000 E(NOE )=13.759 | | 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= 2 ------ stepsize= 0.0001 ----------------------- | Etotal =-11641.580 grad(E)=2.010 E(BOND)=258.764 E(ANGL)=156.721 | | E(DIHE)=613.130 E(IMPR)=53.949 E(VDW )=501.542 E(ELEC)=-13240.039 | | E(HARM)=0.007 E(CDIH)=0.691 E(NCS )=0.000 E(NOE )=13.655 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 3 ------ stepsize= 0.0002 ----------------------- | Etotal =-11649.209 grad(E)=2.312 E(BOND)=256.037 E(ANGL)=154.352 | | E(DIHE)=613.134 E(IMPR)=54.289 E(VDW )=500.471 E(ELEC)=-13241.678 | | E(HARM)=0.074 E(CDIH)=0.681 E(NCS )=0.000 E(NOE )=13.432 | | 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= 4 ------ stepsize= 0.0004 ----------------------- | Etotal =-11667.496 grad(E)=1.847 E(BOND)=251.173 E(ANGL)=151.305 | | E(DIHE)=612.821 E(IMPR)=54.690 E(VDW )=497.775 E(ELEC)=-13248.964 | | E(HARM)=0.232 E(CDIH)=0.537 E(NCS )=0.000 E(NOE )=12.934 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0005 ----------------------- | Etotal =-11676.651 grad(E)=3.006 E(BOND)=256.035 E(ANGL)=150.150 | | E(DIHE)=612.405 E(IMPR)=55.470 E(VDW )=494.436 E(ELEC)=-13258.916 | | E(HARM)=0.705 E(CDIH)=0.741 E(NCS )=0.000 E(NOE )=12.324 | | 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= 6 ------ stepsize= 0.0005 ----------------------- | Etotal =-11708.116 grad(E)=2.508 E(BOND)=252.719 E(ANGL)=151.295 | | E(DIHE)=611.252 E(IMPR)=58.790 E(VDW )=486.277 E(ELEC)=-13282.681 | | E(HARM)=2.339 E(CDIH)=0.818 E(NCS )=0.000 E(NOE )=11.075 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0001 ----------------------- | Etotal =-11708.751 grad(E)=2.868 E(BOND)=254.928 E(ANGL)=152.781 | | E(DIHE)=611.066 E(IMPR)=59.441 E(VDW )=485.093 E(ELEC)=-13286.568 | | E(HARM)=2.720 E(CDIH)=0.884 E(NCS )=0.000 E(NOE )=10.903 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= 0.0006 ----------------------- | Etotal =-11734.643 grad(E)=2.686 E(BOND)=255.807 E(ANGL)=164.102 | | E(DIHE)=609.871 E(IMPR)=63.186 E(VDW )=476.778 E(ELEC)=-13321.184 | | E(HARM)=5.875 E(CDIH)=1.317 E(NCS )=0.000 E(NOE )=9.605 | | E(COUP)=0.000 E(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 =-11734.969 grad(E)=2.402 E(BOND)=253.624 E(ANGL)=162.399 | | E(DIHE)=609.990 E(IMPR)=62.750 E(VDW )=477.528 E(ELEC)=-13317.717 | | E(HARM)=5.488 E(CDIH)=1.256 E(NCS )=0.000 E(NOE )=9.713 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 10 ------ stepsize= 0.0005 ----------------------- | Etotal =-11755.962 grad(E)=2.071 E(BOND)=256.827 E(ANGL)=170.298 | | E(DIHE)=609.064 E(IMPR)=65.549 E(VDW )=474.313 E(ELEC)=-13349.894 | | E(HARM)=8.135 E(CDIH)=0.805 E(NCS )=0.000 E(NOE )=8.940 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= 0.0001 ----------------------- | Etotal =-11756.431 grad(E)=2.384 E(BOND)=259.670 E(ANGL)=172.193 | | E(DIHE)=608.906 E(IMPR)=66.067 E(VDW )=473.838 E(ELEC)=-13355.429 | | E(HARM)=8.667 E(CDIH)=0.829 E(NCS )=0.000 E(NOE )=8.828 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= 0.0006 ----------------------- | Etotal =-11775.819 grad(E)=2.457 E(BOND)=267.130 E(ANGL)=181.921 | | E(DIHE)=607.839 E(IMPR)=68.323 E(VDW )=472.395 E(ELEC)=-13395.485 | | E(HARM)=12.911 E(CDIH)=1.045 E(NCS )=0.000 E(NOE )=8.102 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= 0.0000 ----------------------- | Etotal =-11775.968 grad(E)=2.248 E(BOND)=265.207 E(ANGL)=180.882 | | E(DIHE)=607.924 E(IMPR)=68.129 E(VDW )=472.475 E(ELEC)=-13392.257 | | E(HARM)=12.524 E(CDIH)=0.995 E(NCS )=0.000 E(NOE )=8.152 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= 0.0006 ----------------------- | Etotal =-11795.501 grad(E)=2.171 E(BOND)=266.352 E(ANGL)=186.212 | | E(DIHE)=607.052 E(IMPR)=69.405 E(VDW )=473.773 E(ELEC)=-13423.932 | | E(HARM)=16.838 E(CDIH)=1.063 E(NCS )=0.000 E(NOE )=7.736 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 15 ------ stepsize= 0.0001 ----------------------- | Etotal =-11795.808 grad(E)=2.460 E(BOND)=268.417 E(ANGL)=187.364 | | E(DIHE)=606.929 E(IMPR)=69.599 E(VDW )=474.004 E(ELEC)=-13428.444 | | E(HARM)=17.532 E(CDIH)=1.105 E(NCS )=0.000 E(NOE )=7.687 | | 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= 16 ------ stepsize= 0.0005 ----------------------- | Etotal =-11822.412 grad(E)=2.289 E(BOND)=269.470 E(ANGL)=192.767 | | E(DIHE)=605.973 E(IMPR)=70.331 E(VDW )=477.178 E(ELEC)=-13470.063 | | E(HARM)=23.523 E(CDIH)=0.910 E(NCS )=0.000 E(NOE )=7.499 | | 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= 17 ------ stepsize= 0.0003 ----------------------- | Etotal =-11825.986 grad(E)=3.220 E(BOND)=277.177 E(ANGL)=197.576 | | E(DIHE)=605.487 E(IMPR)=70.794 E(VDW )=479.096 E(ELEC)=-13491.920 | | E(HARM)=27.192 E(CDIH)=1.171 E(NCS )=0.000 E(NOE )=7.443 | | 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= 18 ------ stepsize= 0.0005 ----------------------- | Etotal =-11864.920 grad(E)=2.540 E(BOND)=271.543 E(ANGL)=203.579 | | E(DIHE)=604.081 E(IMPR)=71.756 E(VDW )=486.679 E(ELEC)=-13550.834 | | E(HARM)=39.461 E(CDIH)=1.142 E(NCS )=0.000 E(NOE )=7.674 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 395099 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 19 ------ stepsize= 0.0002 ----------------------- | Etotal =-11868.302 grad(E)=3.304 E(BOND)=277.420 E(ANGL)=208.595 | | E(DIHE)=603.547 E(IMPR)=72.242 E(VDW )=490.077 E(ELEC)=-13574.426 | | E(HARM)=45.215 E(CDIH)=1.201 E(NCS )=0.000 E(NOE )=7.828 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 20 ------ stepsize= 0.0006 ----------------------- | Etotal =-11906.277 grad(E)=3.663 E(BOND)=276.329 E(ANGL)=214.004 | | E(DIHE)=601.870 E(IMPR)=72.193 E(VDW )=505.017 E(ELEC)=-13653.361 | | E(HARM)=67.938 E(CDIH)=0.896 E(NCS )=0.000 E(NOE )=8.837 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 21 ------ stepsize= -0.0001 ----------------------- | Etotal =-11906.749 grad(E)=3.291 E(BOND)=273.198 E(ANGL)=212.854 | | E(DIHE)=602.031 E(IMPR)=72.174 E(VDW )=503.411 E(ELEC)=-13645.431 | | E(HARM)=65.397 E(CDIH)=0.902 E(NCS )=0.000 E(NOE )=8.715 | | 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= 22 ------ stepsize= 0.0006 ----------------------- | Etotal =-11948.743 grad(E)=3.080 E(BOND)=279.846 E(ANGL)=208.609 | | E(DIHE)=600.370 E(IMPR)=70.424 E(VDW )=516.521 E(ELEC)=-13722.881 | | E(HARM)=87.846 E(CDIH)=0.894 E(NCS )=0.000 E(NOE )=9.627 | | 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= 23 ------ stepsize= 0.0001 ----------------------- | Etotal =-11949.194 grad(E)=3.405 E(BOND)=283.795 E(ANGL)=208.766 | | E(DIHE)=600.184 E(IMPR)=70.266 E(VDW )=518.163 E(ELEC)=-13731.882 | | E(HARM)=90.732 E(CDIH)=1.025 E(NCS )=0.000 E(NOE )=9.758 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 24 ------ stepsize= 0.0006 ----------------------- | Etotal =-11989.137 grad(E)=3.171 E(BOND)=283.933 E(ANGL)=196.512 | | E(DIHE)=598.501 E(IMPR)=69.095 E(VDW )=536.557 E(ELEC)=-13805.748 | | E(HARM)=119.211 E(CDIH)=2.056 E(NCS )=0.000 E(NOE )=10.745 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 25 ------ stepsize= 0.0000 ----------------------- | Etotal =-11989.227 grad(E)=3.026 E(BOND)=282.611 E(ANGL)=196.699 | | E(DIHE)=598.576 E(IMPR)=69.130 E(VDW )=535.661 E(ELEC)=-13802.386 | | E(HARM)=117.803 E(CDIH)=1.993 E(NCS )=0.000 E(NOE )=10.687 | | 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= 26 ------ stepsize= 0.0006 ----------------------- | Etotal =-12018.131 grad(E)=2.751 E(BOND)=279.786 E(ANGL)=189.549 | | E(DIHE)=597.159 E(IMPR)=68.135 E(VDW )=550.035 E(ELEC)=-13855.862 | | E(HARM)=140.102 E(CDIH)=1.625 E(NCS )=0.000 E(NOE )=11.339 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 27 ------ stepsize= 0.0000 ----------------------- | Etotal =-12018.286 grad(E)=2.562 E(BOND)=278.449 E(ANGL)=189.627 | | E(DIHE)=597.255 E(IMPR)=68.181 E(VDW )=549.000 E(ELEC)=-13852.205 | | E(HARM)=138.486 E(CDIH)=1.637 E(NCS )=0.000 E(NOE )=11.283 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 28 ------ stepsize= 0.0005 ----------------------- | Etotal =-12038.584 grad(E)=2.260 E(BOND)=279.691 E(ANGL)=188.707 | | E(DIHE)=596.216 E(IMPR)=67.890 E(VDW )=556.237 E(ELEC)=-13892.192 | | E(HARM)=152.212 E(CDIH)=1.155 E(NCS )=0.000 E(NOE )=11.499 | | 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= 29 ------ stepsize= 0.0000 ----------------------- | Etotal =-12038.584 grad(E)=2.263 E(BOND)=279.714 E(ANGL)=188.711 | | E(DIHE)=596.214 E(IMPR)=67.890 E(VDW )=556.248 E(ELEC)=-13892.249 | | E(HARM)=152.233 E(CDIH)=1.155 E(NCS )=0.000 E(NOE )=11.500 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 30 ------ stepsize= 0.0005 ----------------------- | Etotal =-12053.466 grad(E)=2.228 E(BOND)=279.848 E(ANGL)=186.110 | | E(DIHE)=595.319 E(IMPR)=66.523 E(VDW )=561.124 E(ELEC)=-13916.144 | | E(HARM)=161.358 E(CDIH)=0.857 E(NCS )=0.000 E(NOE )=11.538 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 31 ------ stepsize= 0.0000 ----------------------- | Etotal =-12053.477 grad(E)=2.173 E(BOND)=279.535 E(ANGL)=186.107 | | E(DIHE)=595.343 E(IMPR)=66.557 E(VDW )=560.985 E(ELEC)=-13915.499 | | E(HARM)=161.102 E(CDIH)=0.859 E(NCS )=0.000 E(NOE )=11.535 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 395409 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 32 ------ stepsize= 0.0005 ----------------------- | Etotal =-12069.828 grad(E)=1.789 E(BOND)=276.374 E(ANGL)=183.512 | | E(DIHE)=594.547 E(IMPR)=65.778 E(VDW )=564.971 E(ELEC)=-13934.873 | | E(HARM)=167.533 E(CDIH)=0.795 E(NCS )=0.000 E(NOE )=11.535 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 33 ------ stepsize= 0.0001 ----------------------- | Etotal =-12070.600 grad(E)=2.126 E(BOND)=278.013 E(ANGL)=183.606 | | E(DIHE)=594.334 E(IMPR)=65.616 E(VDW )=566.152 E(ELEC)=-13940.108 | | E(HARM)=169.378 E(CDIH)=0.844 E(NCS )=0.000 E(NOE )=11.565 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 34 ------ stepsize= 0.0007 ----------------------- | Etotal =-12082.138 grad(E)=2.453 E(BOND)=279.340 E(ANGL)=187.327 | | E(DIHE)=593.258 E(IMPR)=64.921 E(VDW )=570.176 E(ELEC)=-13965.360 | | E(HARM)=175.682 E(CDIH)=0.904 E(NCS )=0.000 E(NOE )=11.614 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 35 ------ stepsize= -0.0002 ----------------------- | Etotal =-12083.380 grad(E)=1.855 E(BOND)=276.069 E(ANGL)=185.761 | | E(DIHE)=593.511 E(IMPR)=65.030 E(VDW )=569.108 E(ELEC)=-13959.373 | | E(HARM)=174.097 E(CDIH)=0.843 E(NCS )=0.000 E(NOE )=11.574 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 36 ------ stepsize= 0.0005 ----------------------- | Etotal =-12094.631 grad(E)=1.582 E(BOND)=271.576 E(ANGL)=186.146 | | E(DIHE)=592.713 E(IMPR)=64.987 E(VDW )=569.997 E(ELEC)=-13968.736 | | E(HARM)=176.484 E(CDIH)=0.792 E(NCS )=0.000 E(NOE )=11.411 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 37 ------ stepsize= 0.0001 ----------------------- | Etotal =-12095.056 grad(E)=1.861 E(BOND)=272.140 E(ANGL)=186.662 | | E(DIHE)=592.528 E(IMPR)=64.999 E(VDW )=570.271 E(ELEC)=-13970.948 | | E(HARM)=177.102 E(CDIH)=0.804 E(NCS )=0.000 E(NOE )=11.386 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 38 ------ stepsize= 0.0006 ----------------------- | Etotal =-12105.961 grad(E)=1.915 E(BOND)=273.954 E(ANGL)=189.326 | | E(DIHE)=591.655 E(IMPR)=64.960 E(VDW )=569.543 E(ELEC)=-13986.564 | | E(HARM)=178.995 E(CDIH)=1.065 E(NCS )=0.000 E(NOE )=11.104 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 39 ------ stepsize= 0.0000 ----------------------- | Etotal =-12106.013 grad(E)=1.797 E(BOND)=273.288 E(ANGL)=189.016 | | E(DIHE)=591.711 E(IMPR)=64.955 E(VDW )=569.570 E(ELEC)=-13985.558 | | E(HARM)=178.855 E(CDIH)=1.032 E(NCS )=0.000 E(NOE )=11.118 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 40 ------ stepsize= 0.0006 ----------------------- | Etotal =-12117.648 grad(E)=1.593 E(BOND)=276.356 E(ANGL)=189.984 | | E(DIHE)=591.006 E(IMPR)=65.024 E(VDW )=568.101 E(ELEC)=-13999.442 | | E(HARM)=179.427 E(CDIH)=0.967 E(NCS )=0.000 E(NOE )=10.929 | | 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 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum X-PLOR> vector do (refx=x) (not resname ANI) SELRPN: 4034 atoms have been selected out of 4034 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4034 atoms have been selected out of 4034 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4034 atoms have been selected out of 4034 X-PLOR> X-PLOR> vector do (mass =50) (all) SELRPN: 4034 atoms have been selected out of 4034 X-PLOR> vector do (mass=1000) (resname ani) SELRPN: 0 atoms have been selected out of 4034 X-PLOR> vector do (fbeta = 0) (all) SELRPN: 4034 atoms have been selected out of 4034 X-PLOR> vector do (fbeta = 20. {1/ps} ) (not resn ani) SELRPN: 4034 atoms have been selected out of 4034 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 = $kharm) (not name h* and not resname ANI) SELRPN: 1578 atoms have been selected out of 4034 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4034 atoms have been selected out of 4034 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4034 atoms have been selected out of 4034 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4034 atoms have been selected out of 4034 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= 12102 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 1.24474 22.33843 -5.66172 velocity [A/ps] : -0.00919 -0.00296 -0.00460 ang. mom. [amu A/ps] : -90085.07656 49567.36770 -74005.10719 kin. ener. [Kcal/mol] : 0.02755 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 1.24474 22.33843 -5.66172 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)=-11113.769 E(kin)=1183.307 temperature=98.408 | | Etotal =-12297.076 grad(E)=1.726 E(BOND)=276.356 E(ANGL)=189.984 | | E(DIHE)=591.006 E(IMPR)=65.024 E(VDW )=568.101 E(ELEC)=-13999.442 | | E(HARM)=0.000 E(CDIH)=0.967 E(NCS )=0.000 E(NOE )=10.929 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 395777 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 396104 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-10011.008 E(kin)=1059.225 temperature=88.089 | | Etotal =-11070.233 grad(E)=15.996 E(BOND)=624.726 E(ANGL)=455.214 | | E(DIHE)=591.026 E(IMPR)=74.185 E(VDW )=552.174 E(ELEC)=-13795.708 | | E(HARM)=412.718 E(CDIH)=2.994 E(NCS )=0.000 E(NOE )=12.439 | | 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)=-10418.998 E(kin)=1024.393 temperature=85.192 | | Etotal =-11443.391 grad(E)=13.198 E(BOND)=501.299 E(ANGL)=372.071 | | E(DIHE)=589.404 E(IMPR)=71.132 E(VDW )=589.743 E(ELEC)=-13896.086 | | E(HARM)=312.725 E(CDIH)=1.952 E(NCS )=0.000 E(NOE )=14.370 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=347.279 E(kin)=123.479 temperature=10.269 | | Etotal =279.762 grad(E)=2.322 E(BOND)=66.011 E(ANGL)=58.084 | | E(DIHE)=1.376 E(IMPR)=2.384 E(VDW )=21.815 E(ELEC)=70.886 | | E(HARM)=139.034 E(CDIH)=0.646 E(NCS )=0.000 E(NOE )=1.867 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 396260 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 396183 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-10151.825 E(kin)=1196.121 temperature=99.474 | | Etotal =-11347.946 grad(E)=15.143 E(BOND)=504.827 E(ANGL)=439.484 | | E(DIHE)=581.524 E(IMPR)=79.552 E(VDW )=638.076 E(ELEC)=-13996.184 | | E(HARM)=386.545 E(CDIH)=1.743 E(NCS )=0.000 E(NOE )=16.486 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10064.377 E(kin)=1230.632 temperature=102.344 | | Etotal =-11295.009 grad(E)=14.374 E(BOND)=530.969 E(ANGL)=411.606 | | E(DIHE)=585.442 E(IMPR)=78.787 E(VDW )=579.696 E(ELEC)=-13914.442 | | E(HARM)=414.506 E(CDIH)=1.825 E(NCS )=0.000 E(NOE )=16.604 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=51.047 E(kin)=82.538 temperature=6.864 | | Etotal =94.804 grad(E)=1.464 E(BOND)=59.209 E(ANGL)=43.089 | | E(DIHE)=4.611 E(IMPR)=5.503 E(VDW )=28.911 E(ELEC)=66.415 | | E(HARM)=21.891 E(CDIH)=0.483 E(NCS )=0.000 E(NOE )=1.300 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-10241.687 E(kin)=1127.513 temperature=93.768 | | Etotal =-11369.200 grad(E)=13.786 E(BOND)=516.134 E(ANGL)=391.838 | | E(DIHE)=587.423 E(IMPR)=74.959 E(VDW )=584.719 E(ELEC)=-13905.264 | | E(HARM)=363.615 E(CDIH)=1.888 E(NCS )=0.000 E(NOE )=15.487 | | 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)=305.030 E(kin)=147.185 temperature=12.240 | | Etotal =221.656 grad(E)=2.028 E(BOND)=64.433 E(ANGL)=54.827 | | E(DIHE)=3.937 E(IMPR)=5.712 E(VDW )=26.098 E(ELEC)=69.297 | | E(HARM)=111.779 E(CDIH)=0.574 E(NCS )=0.000 E(NOE )=1.958 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 395991 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 396145 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 396102 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-10116.896 E(kin)=1263.818 temperature=105.104 | | Etotal =-11380.714 grad(E)=13.081 E(BOND)=501.442 E(ANGL)=392.292 | | E(DIHE)=588.654 E(IMPR)=75.358 E(VDW )=565.612 E(ELEC)=-13909.353 | | E(HARM)=383.325 E(CDIH)=1.997 E(NCS )=0.000 E(NOE )=19.959 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10129.879 E(kin)=1198.564 temperature=99.677 | | Etotal =-11328.443 grad(E)=14.104 E(BOND)=523.879 E(ANGL)=416.118 | | E(DIHE)=582.505 E(IMPR)=77.930 E(VDW )=612.750 E(ELEC)=-13939.079 | | E(HARM)=379.195 E(CDIH)=2.241 E(NCS )=0.000 E(NOE )=16.019 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=14.326 E(kin)=70.329 temperature=5.849 | | Etotal =67.435 grad(E)=1.295 E(BOND)=51.373 E(ANGL)=30.439 | | E(DIHE)=2.133 E(IMPR)=2.620 E(VDW )=25.196 E(ELEC)=29.785 | | E(HARM)=4.916 E(CDIH)=0.835 E(NCS )=0.000 E(NOE )=1.767 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-10204.418 E(kin)=1151.197 temperature=95.738 | | Etotal =-11355.614 grad(E)=13.892 E(BOND)=518.715 E(ANGL)=399.931 | | E(DIHE)=585.784 E(IMPR)=75.950 E(VDW )=594.063 E(ELEC)=-13916.536 | | E(HARM)=368.808 E(CDIH)=2.006 E(NCS )=0.000 E(NOE )=15.665 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=254.706 E(kin)=131.198 temperature=10.911 | | Etotal =186.116 grad(E)=1.823 E(BOND)=60.505 E(ANGL)=49.435 | | E(DIHE)=4.150 E(IMPR)=5.099 E(VDW )=28.988 E(ELEC)=61.247 | | E(HARM)=91.606 E(CDIH)=0.693 E(NCS )=0.000 E(NOE )=1.913 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 396318 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 396527 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-10170.707 E(kin)=1144.085 temperature=95.146 | | Etotal =-11314.792 grad(E)=14.567 E(BOND)=537.173 E(ANGL)=408.480 | | E(DIHE)=592.498 E(IMPR)=69.681 E(VDW )=611.806 E(ELEC)=-13938.272 | | E(HARM)=381.594 E(CDIH)=2.974 E(NCS )=0.000 E(NOE )=19.273 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10157.999 E(kin)=1209.985 temperature=100.627 | | Etotal =-11367.984 grad(E)=14.067 E(BOND)=510.611 E(ANGL)=401.370 | | E(DIHE)=589.312 E(IMPR)=75.256 E(VDW )=582.821 E(ELEC)=-13924.228 | | E(HARM)=380.824 E(CDIH)=2.146 E(NCS )=0.000 E(NOE )=13.903 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=14.823 E(kin)=49.511 temperature=4.117 | | Etotal =45.746 grad(E)=0.698 E(BOND)=43.378 E(ANGL)=18.592 | | E(DIHE)=2.093 E(IMPR)=2.160 E(VDW )=16.486 E(ELEC)=21.479 | | E(HARM)=3.661 E(CDIH)=0.677 E(NCS )=0.000 E(NOE )=3.462 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-10192.813 E(kin)=1165.894 temperature=96.960 | | Etotal =-11358.707 grad(E)=13.936 E(BOND)=516.689 E(ANGL)=400.291 | | E(DIHE)=586.666 E(IMPR)=75.776 E(VDW )=591.252 E(ELEC)=-13918.459 | | E(HARM)=371.812 E(CDIH)=2.041 E(NCS )=0.000 E(NOE )=15.224 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=221.620 E(kin)=119.040 temperature=9.900 | | Etotal =162.884 grad(E)=1.619 E(BOND)=56.818 E(ANGL)=43.814 | | E(DIHE)=4.043 E(IMPR)=4.556 E(VDW )=26.868 E(ELEC)=54.220 | | E(HARM)=79.525 E(CDIH)=0.691 E(NCS )=0.000 E(NOE )=2.515 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 1.24324 22.33923 -5.66187 velocity [A/ps] : 0.02177 0.02977 0.00738 ang. mom. [amu A/ps] : -21705.01231 14120.82275 143156.49359 kin. ener. [Kcal/mol] : 0.34088 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: 4034 atoms have been selected out of 4034 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4034 atoms have been selected out of 4034 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4034 atoms have been selected out of 4034 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 = $kharm) (not name h* and not resname ANI) SELRPN: 1578 atoms have been selected out of 4034 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4034 atoms have been selected out of 4034 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4034 atoms have been selected out of 4034 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4034 atoms have been selected out of 4034 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= 12102 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 1.24324 22.33923 -5.66187 velocity [A/ps] : -0.02311 0.04530 0.01474 ang. mom. [amu A/ps] : 46917.71549 24612.44483 -54259.54799 kin. ener. [Kcal/mol] : 0.67573 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 1.24324 22.33923 -5.66187 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)=-9285.871 E(kin)=2410.515 temperature=200.467 | | Etotal =-11696.386 grad(E)=14.340 E(BOND)=537.173 E(ANGL)=408.480 | | E(DIHE)=592.498 E(IMPR)=69.681 E(VDW )=611.806 E(ELEC)=-13938.272 | | E(HARM)=0.000 E(CDIH)=2.974 E(NCS )=0.000 E(NOE )=19.273 | | 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 396733 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 397035 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-7746.639 E(kin)=2301.910 temperature=191.435 | | Etotal =-10048.548 grad(E)=23.196 E(BOND)=1013.421 E(ANGL)=706.608 | | E(DIHE)=593.045 E(IMPR)=83.621 E(VDW )=563.799 E(ELEC)=-13746.460 | | E(HARM)=708.645 E(CDIH)=3.549 E(NCS )=0.000 E(NOE )=25.225 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8346.885 E(kin)=2154.715 temperature=179.194 | | Etotal =-10501.600 grad(E)=21.243 E(BOND)=853.696 E(ANGL)=640.019 | | E(DIHE)=589.601 E(IMPR)=76.983 E(VDW )=595.223 E(ELEC)=-13851.400 | | E(HARM)=571.985 E(CDIH)=3.251 E(NCS )=0.000 E(NOE )=19.042 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=503.716 E(kin)=151.088 temperature=12.565 | | Etotal =421.130 grad(E)=1.889 E(BOND)=87.075 E(ANGL)=77.992 | | E(DIHE)=2.093 E(IMPR)=5.974 E(VDW )=17.429 E(ELEC)=75.035 | | E(HARM)=249.143 E(CDIH)=0.618 E(NCS )=0.000 E(NOE )=3.184 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 397030 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 396695 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-7751.181 E(kin)=2402.356 temperature=199.789 | | Etotal =-10153.537 grad(E)=23.684 E(BOND)=910.162 E(ANGL)=747.643 | | E(DIHE)=590.317 E(IMPR)=88.250 E(VDW )=694.999 E(ELEC)=-13868.460 | | E(HARM)=652.836 E(CDIH)=3.810 E(NCS )=0.000 E(NOE )=26.905 | | 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)=-7744.396 E(kin)=2409.394 temperature=200.374 | | Etotal =-10153.790 grad(E)=22.739 E(BOND)=933.016 E(ANGL)=711.216 | | E(DIHE)=589.657 E(IMPR)=86.461 E(VDW )=631.811 E(ELEC)=-13807.475 | | E(HARM)=676.119 E(CDIH)=3.490 E(NCS )=0.000 E(NOE )=21.915 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=11.059 E(kin)=82.141 temperature=6.831 | | Etotal =80.492 grad(E)=1.173 E(BOND)=55.706 E(ANGL)=50.177 | | E(DIHE)=0.972 E(IMPR)=3.919 E(VDW )=47.908 E(ELEC)=59.106 | | E(HARM)=11.606 E(CDIH)=0.860 E(NCS )=0.000 E(NOE )=3.449 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-8045.641 E(kin)=2282.054 temperature=189.784 | | Etotal =-10327.695 grad(E)=21.991 E(BOND)=893.356 E(ANGL)=675.617 | | E(DIHE)=589.629 E(IMPR)=81.722 E(VDW )=613.517 E(ELEC)=-13829.437 | | E(HARM)=624.052 E(CDIH)=3.371 E(NCS )=0.000 E(NOE )=20.478 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=466.556 E(kin)=176.076 temperature=14.643 | | Etotal =349.510 grad(E)=1.741 E(BOND)=83.160 E(ANGL)=74.615 | | E(DIHE)=1.632 E(IMPR)=6.927 E(VDW )=40.424 E(ELEC)=71.022 | | E(HARM)=183.887 E(CDIH)=0.758 E(NCS )=0.000 E(NOE )=3.617 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 396668 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 396713 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-7723.627 E(kin)=2440.445 temperature=202.956 | | Etotal =-10164.072 grad(E)=22.257 E(BOND)=888.223 E(ANGL)=670.828 | | E(DIHE)=591.239 E(IMPR)=77.660 E(VDW )=598.360 E(ELEC)=-13679.931 | | E(HARM)=667.219 E(CDIH)=4.967 E(NCS )=0.000 E(NOE )=17.364 | | 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)=-7758.226 E(kin)=2400.485 temperature=199.633 | | Etotal =-10158.712 grad(E)=22.630 E(BOND)=922.626 E(ANGL)=701.208 | | E(DIHE)=592.277 E(IMPR)=84.219 E(VDW )=618.135 E(ELEC)=-13740.756 | | E(HARM)=639.281 E(CDIH)=4.499 E(NCS )=0.000 E(NOE )=19.799 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=16.000 E(kin)=72.112 temperature=5.997 | | Etotal =72.750 grad(E)=0.983 E(BOND)=58.927 E(ANGL)=41.455 | | E(DIHE)=2.187 E(IMPR)=2.117 E(VDW )=28.518 E(ELEC)=49.037 | | E(HARM)=15.577 E(CDIH)=1.217 E(NCS )=0.000 E(NOE )=2.810 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-7949.836 E(kin)=2321.531 temperature=193.067 | | Etotal =-10271.367 grad(E)=22.204 E(BOND)=903.113 E(ANGL)=684.147 | | E(DIHE)=590.512 E(IMPR)=82.554 E(VDW )=615.056 E(ELEC)=-13799.877 | | E(HARM)=629.128 E(CDIH)=3.747 E(NCS )=0.000 E(NOE )=20.252 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=404.424 E(kin)=159.746 temperature=13.285 | | Etotal =299.246 grad(E)=1.560 E(BOND)=77.189 E(ANGL)=66.558 | | E(DIHE)=2.220 E(IMPR)=5.905 E(VDW )=36.949 E(ELEC)=76.889 | | E(HARM)=150.583 E(CDIH)=1.077 E(NCS )=0.000 E(NOE )=3.385 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 396918 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 397121 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-7846.955 E(kin)=2472.897 temperature=205.655 | | Etotal =-10319.852 grad(E)=21.660 E(BOND)=871.969 E(ANGL)=643.628 | | E(DIHE)=585.778 E(IMPR)=72.613 E(VDW )=627.678 E(ELEC)=-13749.165 | | E(HARM)=604.781 E(CDIH)=4.256 E(NCS )=0.000 E(NOE )=18.610 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7773.231 E(kin)=2426.812 temperature=201.822 | | Etotal =-10200.043 grad(E)=22.597 E(BOND)=919.625 E(ANGL)=685.405 | | E(DIHE)=590.198 E(IMPR)=76.659 E(VDW )=615.650 E(ELEC)=-13763.280 | | E(HARM)=649.819 E(CDIH)=4.305 E(NCS )=0.000 E(NOE )=21.577 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=36.032 E(kin)=53.342 temperature=4.436 | | Etotal =66.651 grad(E)=0.693 E(BOND)=49.741 E(ANGL)=29.950 | | E(DIHE)=1.569 E(IMPR)=1.929 E(VDW )=19.740 E(ELEC)=48.304 | | E(HARM)=22.073 E(CDIH)=1.165 E(NCS )=0.000 E(NOE )=2.756 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-7905.685 E(kin)=2347.851 temperature=195.256 | | Etotal =-10253.536 grad(E)=22.302 E(BOND)=907.241 E(ANGL)=684.462 | | E(DIHE)=590.433 E(IMPR)=81.081 E(VDW )=615.205 E(ELEC)=-13790.728 | | E(HARM)=634.301 E(CDIH)=3.886 E(NCS )=0.000 E(NOE )=20.583 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=358.945 E(kin)=148.083 temperature=12.315 | | Etotal =263.107 grad(E)=1.405 E(BOND)=71.682 E(ANGL)=59.557 | | E(DIHE)=2.081 E(IMPR)=5.796 E(VDW )=33.488 E(ELEC)=72.584 | | E(HARM)=131.181 E(CDIH)=1.126 E(NCS )=0.000 E(NOE )=3.289 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 1.24526 22.34414 -5.65938 velocity [A/ps] : 0.01475 0.01543 -0.01329 ang. mom. [amu A/ps] : 44460.14615 -69131.09917 -61990.09664 kin. ener. [Kcal/mol] : 0.15238 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: 4034 atoms have been selected out of 4034 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4034 atoms have been selected out of 4034 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4034 atoms have been selected out of 4034 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 = $kharm) (not name h* and not resname ANI) SELRPN: 1578 atoms have been selected out of 4034 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4034 atoms have been selected out of 4034 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4034 atoms have been selected out of 4034 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4034 atoms have been selected out of 4034 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= 12102 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 1.24526 22.34414 -5.65938 velocity [A/ps] : 0.01950 0.00994 -0.02640 ang. mom. [amu A/ps] : -60739.99529-224403.63944-138621.08463 kin. ener. [Kcal/mol] : 0.28339 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 1.24526 22.34414 -5.65938 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)=-7269.594 E(kin)=3655.039 temperature=303.966 | | Etotal =-10924.633 grad(E)=21.267 E(BOND)=871.969 E(ANGL)=643.628 | | E(DIHE)=585.778 E(IMPR)=72.613 E(VDW )=627.678 E(ELEC)=-13749.165 | | E(HARM)=0.000 E(CDIH)=4.256 E(NCS )=0.000 E(NOE )=18.610 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 397299 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 397669 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 397680 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-5278.365 E(kin)=3432.613 temperature=285.468 | | Etotal =-8710.978 grad(E)=29.236 E(BOND)=1400.598 E(ANGL)=1014.490 | | E(DIHE)=583.920 E(IMPR)=94.029 E(VDW )=520.024 E(ELEC)=-13356.568 | | E(HARM)=1003.688 E(CDIH)=4.420 E(NCS )=0.000 E(NOE )=24.420 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6107.921 E(kin)=3278.938 temperature=272.688 | | Etotal =-9386.859 grad(E)=27.126 E(BOND)=1235.492 E(ANGL)=899.105 | | E(DIHE)=587.840 E(IMPR)=85.080 E(VDW )=605.693 E(ELEC)=-13591.456 | | E(HARM)=764.169 E(CDIH)=4.646 E(NCS )=0.000 E(NOE )=22.573 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=655.057 E(kin)=162.927 temperature=13.550 | | Etotal =570.460 grad(E)=1.674 E(BOND)=106.953 E(ANGL)=84.382 | | E(DIHE)=3.275 E(IMPR)=6.902 E(VDW )=62.349 E(ELEC)=159.706 | | E(HARM)=324.325 E(CDIH)=1.367 E(NCS )=0.000 E(NOE )=1.565 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 397653 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 397522 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-5346.347 E(kin)=3667.013 temperature=304.962 | | Etotal =-9013.360 grad(E)=28.923 E(BOND)=1325.606 E(ANGL)=994.276 | | E(DIHE)=581.622 E(IMPR)=86.253 E(VDW )=675.631 E(ELEC)=-13620.403 | | E(HARM)=913.088 E(CDIH)=5.160 E(NCS )=0.000 E(NOE )=25.407 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5250.860 E(kin)=3624.981 temperature=301.466 | | Etotal =-8875.840 grad(E)=28.895 E(BOND)=1361.884 E(ANGL)=1009.492 | | E(DIHE)=584.804 E(IMPR)=94.802 E(VDW )=588.865 E(ELEC)=-13494.375 | | E(HARM)=947.864 E(CDIH)=5.658 E(NCS )=0.000 E(NOE )=25.166 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=45.586 E(kin)=76.411 temperature=6.355 | | Etotal =94.847 grad(E)=0.654 E(BOND)=65.057 E(ANGL)=46.763 | | E(DIHE)=2.430 E(IMPR)=3.123 E(VDW )=44.547 E(ELEC)=82.170 | | E(HARM)=20.342 E(CDIH)=2.350 E(NCS )=0.000 E(NOE )=2.385 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-5679.391 E(kin)=3451.959 temperature=287.077 | | Etotal =-9131.350 grad(E)=28.011 E(BOND)=1298.688 E(ANGL)=954.298 | | E(DIHE)=586.322 E(IMPR)=89.941 E(VDW )=597.279 E(ELEC)=-13542.916 | | E(HARM)=856.016 E(CDIH)=5.152 E(NCS )=0.000 E(NOE )=23.870 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=631.844 E(kin)=214.775 temperature=17.861 | | Etotal =482.178 grad(E)=1.548 E(BOND)=108.763 E(ANGL)=87.749 | | E(DIHE)=3.259 E(IMPR)=7.234 E(VDW )=54.833 E(ELEC)=135.960 | | E(HARM)=247.459 E(CDIH)=1.988 E(NCS )=0.000 E(NOE )=2.398 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 397142 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 397143 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 396912 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-5327.344 E(kin)=3623.405 temperature=301.335 | | Etotal =-8950.749 grad(E)=28.570 E(BOND)=1321.910 E(ANGL)=986.432 | | E(DIHE)=583.508 E(IMPR)=84.415 E(VDW )=619.381 E(ELEC)=-13505.971 | | E(HARM)=935.272 E(CDIH)=4.448 E(NCS )=0.000 E(NOE )=19.855 | | 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)=-5371.488 E(kin)=3602.665 temperature=299.611 | | Etotal =-8974.153 grad(E)=28.606 E(BOND)=1341.702 E(ANGL)=973.600 | | E(DIHE)=583.443 E(IMPR)=85.440 E(VDW )=653.331 E(ELEC)=-13535.204 | | E(HARM)=896.140 E(CDIH)=5.348 E(NCS )=0.000 E(NOE )=22.047 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=20.019 E(kin)=60.280 temperature=5.013 | | Etotal =63.056 grad(E)=0.562 E(BOND)=53.059 E(ANGL)=34.971 | | E(DIHE)=0.829 E(IMPR)=2.823 E(VDW )=20.186 E(ELEC)=42.551 | | E(HARM)=25.633 E(CDIH)=1.480 E(NCS )=0.000 E(NOE )=2.423 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-5576.756 E(kin)=3502.194 temperature=291.255 | | Etotal =-9078.951 grad(E)=28.209 E(BOND)=1313.026 E(ANGL)=960.732 | | E(DIHE)=585.362 E(IMPR)=88.441 E(VDW )=615.963 E(ELEC)=-13540.345 | | E(HARM)=869.391 E(CDIH)=5.217 E(NCS )=0.000 E(NOE )=23.262 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=536.053 E(kin)=192.381 temperature=15.999 | | Etotal =402.261 grad(E)=1.335 E(BOND)=96.103 E(ANGL)=74.991 | | E(DIHE)=3.025 E(IMPR)=6.484 E(VDW )=53.277 E(ELEC)=113.755 | | E(HARM)=203.472 E(CDIH)=1.837 E(NCS )=0.000 E(NOE )=2.555 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 397004 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 397052 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-5427.528 E(kin)=3706.683 temperature=308.261 | | Etotal =-9134.211 grad(E)=27.405 E(BOND)=1301.352 E(ANGL)=888.150 | | E(DIHE)=600.679 E(IMPR)=84.353 E(VDW )=623.063 E(ELEC)=-13544.594 | | E(HARM)=872.647 E(CDIH)=5.469 E(NCS )=0.000 E(NOE )=34.671 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5352.745 E(kin)=3625.173 temperature=301.482 | | Etotal =-8977.918 grad(E)=28.651 E(BOND)=1342.451 E(ANGL)=959.933 | | E(DIHE)=592.444 E(IMPR)=83.931 E(VDW )=586.550 E(ELEC)=-13480.324 | | E(HARM)=907.750 E(CDIH)=4.994 E(NCS )=0.000 E(NOE )=24.353 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=37.601 E(kin)=57.352 temperature=4.770 | | Etotal =73.146 grad(E)=0.622 E(BOND)=59.525 E(ANGL)=35.007 | | E(DIHE)=4.747 E(IMPR)=1.143 E(VDW )=26.216 E(ELEC)=56.273 | | E(HARM)=35.973 E(CDIH)=2.258 E(NCS )=0.000 E(NOE )=5.992 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-5520.754 E(kin)=3532.939 temperature=293.812 | | Etotal =-9053.693 grad(E)=28.319 E(BOND)=1320.382 E(ANGL)=960.532 | | E(DIHE)=587.133 E(IMPR)=87.313 E(VDW )=608.610 E(ELEC)=-13525.340 | | E(HARM)=878.980 E(CDIH)=5.161 E(NCS )=0.000 E(NOE )=23.535 | | 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 200 steps ----------------------- | E(kin)+E(total)=474.633 E(kin)=177.246 temperature=14.740 | | Etotal =353.004 grad(E)=1.212 E(BOND)=89.303 E(ANGL)=67.263 | | E(DIHE)=4.680 E(IMPR)=5.972 E(VDW )=49.627 E(ELEC)=105.699 | | E(HARM)=177.905 E(CDIH)=1.953 E(NCS )=0.000 E(NOE )=3.754 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 1.24668 22.34847 -5.65777 velocity [A/ps] : 0.01437 -0.03497 0.03952 ang. mom. [amu A/ps] : -5360.82153 -90017.21164 18393.19794 kin. ener. [Kcal/mol] : 0.72087 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: 4034 atoms have been selected out of 4034 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4034 atoms have been selected out of 4034 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4034 atoms have been selected out of 4034 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 = $kharm) (not name h* and not resname ANI) SELRPN: 1578 atoms have been selected out of 4034 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4034 atoms have been selected out of 4034 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4034 atoms have been selected out of 4034 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4034 atoms have been selected out of 4034 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= 12102 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 1.24668 22.34847 -5.65777 velocity [A/ps] : 0.00513 -0.01545 0.03628 ang. mom. [amu A/ps] : 81326.11338 -3240.24824 31551.29752 kin. ener. [Kcal/mol] : 0.38123 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 1.24668 22.34847 -5.65777 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)=-5112.228 E(kin)=4894.630 temperature=407.055 | | Etotal =-10006.858 grad(E)=26.933 E(BOND)=1301.352 E(ANGL)=888.150 | | E(DIHE)=600.679 E(IMPR)=84.353 E(VDW )=623.063 E(ELEC)=-13544.594 | | E(HARM)=0.000 E(CDIH)=5.469 E(NCS )=0.000 E(NOE )=34.671 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 397184 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 397726 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 398110 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-2749.319 E(kin)=4715.771 temperature=392.180 | | Etotal =-7465.090 grad(E)=33.650 E(BOND)=1821.627 E(ANGL)=1307.603 | | E(DIHE)=597.136 E(IMPR)=109.456 E(VDW )=521.833 E(ELEC)=-13183.499 | | E(HARM)=1326.002 E(CDIH)=3.756 E(NCS )=0.000 E(NOE )=30.997 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3794.256 E(kin)=4420.597 temperature=367.633 | | Etotal =-8214.853 grad(E)=31.770 E(BOND)=1608.267 E(ANGL)=1186.537 | | E(DIHE)=602.505 E(IMPR)=93.979 E(VDW )=586.325 E(ELEC)=-13366.126 | | E(HARM)=1036.215 E(CDIH)=6.911 E(NCS )=0.000 E(NOE )=30.534 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=795.015 E(kin)=187.150 temperature=15.564 | | Etotal =722.362 grad(E)=1.656 E(BOND)=121.307 E(ANGL)=110.473 | | E(DIHE)=2.419 E(IMPR)=9.124 E(VDW )=57.467 E(ELEC)=140.279 | | E(HARM)=456.996 E(CDIH)=2.603 E(NCS )=0.000 E(NOE )=4.698 | | 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 398116 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 397975 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-2860.267 E(kin)=4800.790 temperature=399.251 | | Etotal =-7661.057 grad(E)=34.193 E(BOND)=1784.029 E(ANGL)=1330.055 | | E(DIHE)=589.231 E(IMPR)=100.146 E(VDW )=733.693 E(ELEC)=-13391.010 | | E(HARM)=1159.182 E(CDIH)=9.034 E(NCS )=0.000 E(NOE )=24.585 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2792.405 E(kin)=4831.811 temperature=401.831 | | Etotal =-7624.217 grad(E)=33.580 E(BOND)=1770.934 E(ANGL)=1296.806 | | E(DIHE)=597.752 E(IMPR)=105.648 E(VDW )=605.536 E(ELEC)=-13222.828 | | E(HARM)=1185.606 E(CDIH)=6.798 E(NCS )=0.000 E(NOE )=29.531 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=60.737 E(kin)=64.085 temperature=5.330 | | Etotal =88.060 grad(E)=0.633 E(BOND)=64.572 E(ANGL)=47.528 | | E(DIHE)=3.776 E(IMPR)=2.427 E(VDW )=60.181 E(ELEC)=91.834 | | E(HARM)=39.676 E(CDIH)=3.581 E(NCS )=0.000 E(NOE )=3.362 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-3293.331 E(kin)=4626.204 temperature=384.732 | | Etotal =-7919.535 grad(E)=32.675 E(BOND)=1689.600 E(ANGL)=1241.671 | | E(DIHE)=600.129 E(IMPR)=99.814 E(VDW )=595.931 E(ELEC)=-13294.477 | | E(HARM)=1110.910 E(CDIH)=6.855 E(NCS )=0.000 E(NOE )=30.033 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=754.185 E(kin)=248.678 temperature=20.681 | | Etotal =593.291 grad(E)=1.546 E(BOND)=126.719 E(ANGL)=101.348 | | E(DIHE)=3.963 E(IMPR)=8.866 E(VDW )=59.619 E(ELEC)=138.526 | | E(HARM)=332.850 E(CDIH)=3.131 E(NCS )=0.000 E(NOE )=4.116 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 397727 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 397426 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 397194 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-2847.558 E(kin)=4765.704 temperature=396.333 | | Etotal =-7613.261 grad(E)=33.788 E(BOND)=1715.664 E(ANGL)=1314.681 | | E(DIHE)=595.032 E(IMPR)=96.413 E(VDW )=570.584 E(ELEC)=-13166.239 | | E(HARM)=1221.734 E(CDIH)=6.101 E(NCS )=0.000 E(NOE )=32.770 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2916.349 E(kin)=4805.512 temperature=399.644 | | Etotal =-7721.861 grad(E)=33.347 E(BOND)=1740.163 E(ANGL)=1270.211 | | E(DIHE)=592.061 E(IMPR)=90.259 E(VDW )=629.182 E(ELEC)=-13261.725 | | E(HARM)=1184.802 E(CDIH)=6.043 E(NCS )=0.000 E(NOE )=27.142 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=44.286 E(kin)=65.908 temperature=5.481 | | Etotal =79.113 grad(E)=0.485 E(BOND)=50.246 E(ANGL)=41.250 | | E(DIHE)=2.416 E(IMPR)=5.088 E(VDW )=71.301 E(ELEC)=83.889 | | E(HARM)=40.369 E(CDIH)=2.498 E(NCS )=0.000 E(NOE )=3.160 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-3167.670 E(kin)=4685.973 temperature=389.702 | | Etotal =-7853.644 grad(E)=32.899 E(BOND)=1706.455 E(ANGL)=1251.185 | | E(DIHE)=597.439 E(IMPR)=96.629 E(VDW )=607.014 E(ELEC)=-13283.560 | | E(HARM)=1135.541 E(CDIH)=6.584 E(NCS )=0.000 E(NOE )=29.069 | | 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 150 steps ----------------------- | E(kin)+E(total)=641.429 E(kin)=223.203 temperature=18.562 | | Etotal =495.411 grad(E)=1.331 E(BOND)=110.067 E(ANGL)=87.154 | | E(DIHE)=5.184 E(IMPR)=9.018 E(VDW )=65.650 E(ELEC)=124.005 | | E(HARM)=274.984 E(CDIH)=2.960 E(NCS )=0.000 E(NOE )=4.059 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 397210 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 397425 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 397528 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-2972.867 E(kin)=4915.525 temperature=408.793 | | Etotal =-7888.391 grad(E)=32.450 E(BOND)=1656.218 E(ANGL)=1247.530 | | E(DIHE)=602.697 E(IMPR)=92.457 E(VDW )=637.095 E(ELEC)=-13294.805 | | E(HARM)=1127.302 E(CDIH)=7.475 E(NCS )=0.000 E(NOE )=35.640 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2903.782 E(kin)=4833.589 temperature=401.979 | | Etotal =-7737.371 grad(E)=33.273 E(BOND)=1737.479 E(ANGL)=1274.653 | | E(DIHE)=601.430 E(IMPR)=93.889 E(VDW )=599.908 E(ELEC)=-13268.248 | | E(HARM)=1183.548 E(CDIH)=5.778 E(NCS )=0.000 E(NOE )=34.192 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=39.228 E(kin)=44.198 temperature=3.676 | | Etotal =60.704 grad(E)=0.529 E(BOND)=57.966 E(ANGL)=34.563 | | E(DIHE)=3.119 E(IMPR)=4.298 E(VDW )=26.962 E(ELEC)=60.615 | | E(HARM)=38.620 E(CDIH)=2.130 E(NCS )=0.000 E(NOE )=4.645 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-3101.698 E(kin)=4722.877 temperature=392.771 | | Etotal =-7824.575 grad(E)=32.993 E(BOND)=1714.211 E(ANGL)=1257.052 | | E(DIHE)=598.437 E(IMPR)=95.944 E(VDW )=605.238 E(ELEC)=-13279.732 | | E(HARM)=1147.543 E(CDIH)=6.383 E(NCS )=0.000 E(NOE )=30.350 | | 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 200 steps ----------------------- | E(kin)+E(total)=567.464 E(kin)=204.790 temperature=17.031 | | Etotal =433.048 grad(E)=1.194 E(BOND)=100.531 E(ANGL)=78.095 | | E(DIHE)=5.057 E(IMPR)=8.186 E(VDW )=58.512 E(ELEC)=111.783 | | E(HARM)=239.827 E(CDIH)=2.798 E(NCS )=0.000 E(NOE )=4.762 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 1.24521 22.34392 -5.65757 velocity [A/ps] : -0.03306 -0.03947 0.06758 ang. mom. [amu A/ps] : 237426.56901 -16722.49865 -46334.43957 kin. ener. [Kcal/mol] : 1.73993 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: 4034 atoms have been selected out of 4034 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4034 atoms have been selected out of 4034 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4034 atoms have been selected out of 4034 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 = $kharm) (not name h* and not resname ANI) SELRPN: 1578 atoms have been selected out of 4034 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4034 atoms have been selected out of 4034 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4034 atoms have been selected out of 4034 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4034 atoms have been selected out of 4034 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= 12102 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 1.24521 22.34392 -5.65757 velocity [A/ps] : 0.01824 -0.02423 0.08235 ang. mom. [amu A/ps] : 114930.15601-100572.79376 -38878.57480 kin. ener. [Kcal/mol] : 1.85618 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 1.24521 22.34392 -5.65757 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)=-3092.015 E(kin)=5923.678 temperature=492.634 | | Etotal =-9015.693 grad(E)=31.962 E(BOND)=1656.218 E(ANGL)=1247.530 | | E(DIHE)=602.697 E(IMPR)=92.457 E(VDW )=637.095 E(ELEC)=-13294.805 | | E(HARM)=0.000 E(CDIH)=7.475 E(NCS )=0.000 E(NOE )=35.640 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 397836 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 397960 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 398220 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-363.651 E(kin)=5787.146 temperature=481.280 | | Etotal =-6150.797 grad(E)=38.997 E(BOND)=2206.631 E(ANGL)=1581.512 | | E(DIHE)=612.237 E(IMPR)=106.222 E(VDW )=470.702 E(ELEC)=-12798.733 | | E(HARM)=1636.253 E(CDIH)=5.337 E(NCS )=0.000 E(NOE )=29.042 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1559.001 E(kin)=5563.446 temperature=462.676 | | Etotal =-7122.447 grad(E)=36.284 E(BOND)=1995.699 E(ANGL)=1461.577 | | E(DIHE)=610.179 E(IMPR)=97.672 E(VDW )=608.586 E(ELEC)=-13135.037 | | E(HARM)=1200.580 E(CDIH)=6.847 E(NCS )=0.000 E(NOE )=31.450 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=910.914 E(kin)=193.820 temperature=16.119 | | Etotal =823.468 grad(E)=1.537 E(BOND)=141.407 E(ANGL)=82.988 | | E(DIHE)=2.617 E(IMPR)=6.658 E(VDW )=100.761 E(ELEC)=188.220 | | E(HARM)=542.508 E(CDIH)=3.176 E(NCS )=0.000 E(NOE )=4.516 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 398003 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 397936 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 398166 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 398169 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-371.291 E(kin)=5994.900 temperature=498.557 | | Etotal =-6366.190 grad(E)=38.764 E(BOND)=2248.085 E(ANGL)=1611.027 | | E(DIHE)=606.068 E(IMPR)=109.026 E(VDW )=697.847 E(ELEC)=-13094.241 | | E(HARM)=1421.817 E(CDIH)=5.282 E(NCS )=0.000 E(NOE )=28.900 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-298.233 E(kin)=6018.610 temperature=500.529 | | Etotal =-6316.843 grad(E)=38.280 E(BOND)=2197.377 E(ANGL)=1584.652 | | E(DIHE)=607.777 E(IMPR)=108.567 E(VDW )=522.312 E(ELEC)=-12856.646 | | E(HARM)=1473.081 E(CDIH)=8.554 E(NCS )=0.000 E(NOE )=37.483 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=35.521 E(kin)=73.365 temperature=6.101 | | Etotal =81.961 grad(E)=0.588 E(BOND)=66.292 E(ANGL)=41.578 | | E(DIHE)=1.933 E(IMPR)=5.393 E(VDW )=82.713 E(ELEC)=104.524 | | E(HARM)=48.060 E(CDIH)=3.574 E(NCS )=0.000 E(NOE )=5.422 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-928.617 E(kin)=5791.028 temperature=481.603 | | Etotal =-6719.645 grad(E)=37.282 E(BOND)=2096.538 E(ANGL)=1523.114 | | E(DIHE)=608.978 E(IMPR)=103.119 E(VDW )=565.449 E(ELEC)=-12995.841 | | E(HARM)=1336.831 E(CDIH)=7.700 E(NCS )=0.000 E(NOE )=34.466 | | 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 100 steps ----------------------- | E(kin)+E(total)=901.608 E(kin)=270.680 temperature=22.511 | | Etotal =710.393 grad(E)=1.533 E(BOND)=149.545 E(ANGL)=89.971 | | E(DIHE)=2.596 E(IMPR)=8.147 E(VDW )=101.774 E(ELEC)=206.280 | | E(HARM)=408.505 E(CDIH)=3.487 E(NCS )=0.000 E(NOE )=5.831 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 398112 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 398150 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 398059 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-535.191 E(kin)=6005.294 temperature=499.422 | | Etotal =-6540.484 grad(E)=37.653 E(BOND)=2132.199 E(ANGL)=1515.026 | | E(DIHE)=597.030 E(IMPR)=95.293 E(VDW )=614.309 E(ELEC)=-12967.964 | | E(HARM)=1424.521 E(CDIH)=15.881 E(NCS )=0.000 E(NOE )=33.221 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-525.780 E(kin)=6038.079 temperature=502.148 | | Etotal =-6563.859 grad(E)=37.871 E(BOND)=2154.718 E(ANGL)=1564.963 | | E(DIHE)=603.532 E(IMPR)=105.588 E(VDW )=648.903 E(ELEC)=-13099.839 | | E(HARM)=1410.319 E(CDIH)=10.343 E(NCS )=0.000 E(NOE )=37.615 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=72.308 E(kin)=70.313 temperature=5.847 | | Etotal =73.568 grad(E)=0.441 E(BOND)=46.537 E(ANGL)=24.722 | | E(DIHE)=3.486 E(IMPR)=3.999 E(VDW )=43.698 E(ELEC)=54.478 | | E(HARM)=24.233 E(CDIH)=3.531 E(NCS )=0.000 E(NOE )=4.229 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-794.338 E(kin)=5873.378 temperature=488.451 | | Etotal =-6667.716 grad(E)=37.478 E(BOND)=2115.931 E(ANGL)=1537.064 | | E(DIHE)=607.163 E(IMPR)=103.942 E(VDW )=593.267 E(ELEC)=-13030.507 | | E(HARM)=1361.327 E(CDIH)=8.581 E(NCS )=0.000 E(NOE )=35.516 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=761.404 E(kin)=253.094 temperature=21.048 | | Etotal =586.205 grad(E)=1.307 E(BOND)=127.997 E(ANGL)=77.391 | | E(DIHE)=3.890 E(IMPR)=7.137 E(VDW )=95.339 E(ELEC)=178.214 | | E(HARM)=335.629 E(CDIH)=3.717 E(NCS )=0.000 E(NOE )=5.552 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 397862 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 398028 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 397789 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-486.266 E(kin)=6085.817 temperature=506.118 | | Etotal =-6572.082 grad(E)=37.712 E(BOND)=2091.410 E(ANGL)=1495.710 | | E(DIHE)=612.156 E(IMPR)=104.524 E(VDW )=589.487 E(ELEC)=-12920.644 | | E(HARM)=1399.346 E(CDIH)=12.028 E(NCS )=0.000 E(NOE )=43.899 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-475.351 E(kin)=6007.269 temperature=499.586 | | Etotal =-6482.620 grad(E)=37.893 E(BOND)=2148.140 E(ANGL)=1574.845 | | E(DIHE)=598.285 E(IMPR)=98.741 E(VDW )=622.770 E(ELEC)=-12981.518 | | E(HARM)=1413.949 E(CDIH)=9.186 E(NCS )=0.000 E(NOE )=32.983 | | 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)=31.529 E(kin)=52.714 temperature=4.384 | | Etotal =54.811 grad(E)=0.325 E(BOND)=59.927 E(ANGL)=34.130 | | E(DIHE)=5.623 E(IMPR)=3.016 E(VDW )=16.169 E(ELEC)=44.232 | | E(HARM)=10.787 E(CDIH)=3.724 E(NCS )=0.000 E(NOE )=10.073 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-714.591 E(kin)=5906.851 temperature=491.235 | | Etotal =-6621.442 grad(E)=37.582 E(BOND)=2123.984 E(ANGL)=1546.509 | | E(DIHE)=604.943 E(IMPR)=102.642 E(VDW )=600.643 E(ELEC)=-13018.260 | | E(HARM)=1374.482 E(CDIH)=8.732 E(NCS )=0.000 E(NOE )=34.883 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=673.891 E(kin)=228.250 temperature=18.982 | | Etotal =514.686 grad(E)=1.157 E(BOND)=115.671 E(ANGL)=71.070 | | E(DIHE)=5.834 E(IMPR)=6.749 E(VDW )=83.938 E(ELEC)=157.351 | | E(HARM)=291.605 E(CDIH)=3.728 E(NCS )=0.000 E(NOE )=7.049 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 1.24516 22.35031 -5.66086 velocity [A/ps] : 0.04971 -0.06073 0.00834 ang. mom. [amu A/ps] : 191485.66615 -40881.21842 -61091.88943 kin. ener. [Kcal/mol] : 1.50144 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: 4034 atoms have been selected out of 4034 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4034 atoms have been selected out of 4034 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4034 atoms have been selected out of 4034 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, $kharm - 4)) X-PLOR> vector do (refx=x) (not resname ANI) X-PLOR> vector do (refy=y) (not resname ANI) X-PLOR> vector do (refz=z) (not resname ANI) X-PLOR> end loop heat X-PLOR> X-PLOR> X-PLOR> X-PLOR> ! refinement at high T: X-PLOR> constraints CONS> interaction (not resname ANI) (not resname ANI) weights * 1 dihed 3 end SELRPN: 4034 atoms have been selected out of 4034 SELRPN: 4034 atoms have been selected out of 4034 CONS> interaction ( resname ANI) ( resname ANI) weights * 1 end SELRPN: 0 atoms have been selected out of 4034 SELRPN: 0 atoms have been selected out of 4034 CONS> end X-PLOR> X-PLOR> vector do (harm = 0) (not resname ANI) SELRPN: 4034 atoms have been selected out of 4034 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4034 atoms have been selected out of 4034 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4034 atoms have been selected out of 4034 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4034 atoms have been selected out of 4034 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= 12102 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 1.24516 22.35031 -5.66086 velocity [A/ps] : -0.03078 -0.02834 0.01998 ang. mom. [amu A/ps] : -98035.60765 -7231.11327-201541.51920 kin. ener. [Kcal/mol] : 0.51822 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 1.24516 22.35031 -5.66086 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 10401 exclusions, 3543 interactions(1-4) and 6858 GB exclusions NBONDS: found 397763 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)=-684.737 E(kin)=6062.379 temperature=504.169 | | Etotal =-6747.116 grad(E)=37.347 E(BOND)=2091.410 E(ANGL)=1495.710 | | E(DIHE)=1836.469 E(IMPR)=104.524 E(VDW )=589.487 E(ELEC)=-12920.644 | | E(HARM)=0.000 E(CDIH)=12.028 E(NCS )=0.000 E(NOE )=43.899 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 397795 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 397915 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 398204 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 398619 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-717.243 E(kin)=6063.540 temperature=504.266 | | Etotal =-6780.783 grad(E)=37.223 E(BOND)=2037.691 E(ANGL)=1657.084 | | E(DIHE)=1515.311 E(IMPR)=126.815 E(VDW )=448.217 E(ELEC)=-12621.567 | | E(HARM)=0.000 E(CDIH)=7.457 E(NCS )=0.000 E(NOE )=48.209 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-662.308 E(kin)=6016.932 temperature=500.390 | | Etotal =-6679.240 grad(E)=37.290 E(BOND)=2085.065 E(ANGL)=1645.960 | | E(DIHE)=1643.095 E(IMPR)=115.796 E(VDW )=588.910 E(ELEC)=-12810.345 | | E(HARM)=0.000 E(CDIH)=9.900 E(NCS )=0.000 E(NOE )=42.379 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=49.540 E(kin)=70.603 temperature=5.872 | | Etotal =82.715 grad(E)=0.317 E(BOND)=77.081 E(ANGL)=64.081 | | E(DIHE)=87.337 E(IMPR)=7.504 E(VDW )=88.770 E(ELEC)=106.489 | | E(HARM)=0.000 E(CDIH)=3.436 E(NCS )=0.000 E(NOE )=9.765 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 398950 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 399464 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 400105 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 400757 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 401725 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-1065.118 E(kin)=6005.565 temperature=499.444 | | Etotal =-7070.683 grad(E)=37.018 E(BOND)=2012.115 E(ANGL)=1677.739 | | E(DIHE)=1426.389 E(IMPR)=132.460 E(VDW )=345.348 E(ELEC)=-12736.717 | | E(HARM)=0.000 E(CDIH)=12.022 E(NCS )=0.000 E(NOE )=59.962 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-923.630 E(kin)=6054.290 temperature=503.496 | | Etotal =-6977.920 grad(E)=36.826 E(BOND)=2031.811 E(ANGL)=1678.569 | | E(DIHE)=1461.742 E(IMPR)=124.333 E(VDW )=366.612 E(ELEC)=-12705.287 | | E(HARM)=0.000 E(CDIH)=12.720 E(NCS )=0.000 E(NOE )=51.580 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=106.866 E(kin)=54.923 temperature=4.568 | | Etotal =107.112 grad(E)=0.366 E(BOND)=64.821 E(ANGL)=34.832 | | E(DIHE)=19.999 E(IMPR)=6.316 E(VDW )=42.937 E(ELEC)=40.567 | | E(HARM)=0.000 E(CDIH)=3.424 E(NCS )=0.000 E(NOE )=10.578 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-792.969 E(kin)=6035.611 temperature=501.943 | | Etotal =-6828.580 grad(E)=37.058 E(BOND)=2058.438 E(ANGL)=1662.265 | | E(DIHE)=1552.419 E(IMPR)=120.064 E(VDW )=477.761 E(ELEC)=-12757.816 | | E(HARM)=0.000 E(CDIH)=11.310 E(NCS )=0.000 E(NOE )=46.980 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=154.950 E(kin)=65.951 temperature=5.485 | | Etotal =177.369 grad(E)=0.413 E(BOND)=76.030 E(ANGL)=54.089 | | E(DIHE)=110.617 E(IMPR)=8.144 E(VDW )=131.209 E(ELEC)=96.188 | | E(HARM)=0.000 E(CDIH)=3.708 E(NCS )=0.000 E(NOE )=11.171 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 402776 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 403722 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 404424 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 405190 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 406162 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-1251.240 E(kin)=6159.922 temperature=512.281 | | Etotal =-7411.162 grad(E)=36.047 E(BOND)=1932.629 E(ANGL)=1700.534 | | E(DIHE)=1365.373 E(IMPR)=125.651 E(VDW )=324.399 E(ELEC)=-12927.235 | | E(HARM)=0.000 E(CDIH)=11.643 E(NCS )=0.000 E(NOE )=55.843 | | 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)=-1168.482 E(kin)=6037.614 temperature=502.110 | | Etotal =-7206.096 grad(E)=36.521 E(BOND)=1998.332 E(ANGL)=1702.342 | | E(DIHE)=1397.125 E(IMPR)=131.906 E(VDW )=367.454 E(ELEC)=-12867.882 | | E(HARM)=0.000 E(CDIH)=11.617 E(NCS )=0.000 E(NOE )=53.010 | | 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)=47.906 E(kin)=57.880 temperature=4.813 | | Etotal =71.747 grad(E)=0.256 E(BOND)=62.577 E(ANGL)=36.675 | | E(DIHE)=13.300 E(IMPR)=4.382 E(VDW )=23.721 E(ELEC)=44.131 | | E(HARM)=0.000 E(CDIH)=4.199 E(NCS )=0.000 E(NOE )=8.982 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-918.140 E(kin)=6036.279 temperature=501.999 | | Etotal =-6954.419 grad(E)=36.879 E(BOND)=2038.402 E(ANGL)=1675.624 | | E(DIHE)=1500.654 E(IMPR)=124.012 E(VDW )=440.992 E(ELEC)=-12794.505 | | E(HARM)=0.000 E(CDIH)=11.412 E(NCS )=0.000 E(NOE )=48.990 | | E(COUP)=0.000 E(CARB)=0.000 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)=219.333 E(kin)=63.382 temperature=5.271 | | Etotal =233.152 grad(E)=0.447 E(BOND)=77.213 E(ANGL)=52.495 | | E(DIHE)=116.514 E(IMPR)=9.043 E(VDW )=119.870 E(ELEC)=97.516 | | E(HARM)=0.000 E(CDIH)=3.881 E(NCS )=0.000 E(NOE )=10.870 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 407186 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 408144 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 409192 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 410236 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 411124 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-1531.791 E(kin)=6070.090 temperature=504.810 | | Etotal =-7601.881 grad(E)=36.027 E(BOND)=2006.513 E(ANGL)=1652.740 | | E(DIHE)=1367.861 E(IMPR)=152.760 E(VDW )=509.370 E(ELEC)=-13353.114 | | E(HARM)=0.000 E(CDIH)=6.961 E(NCS )=0.000 E(NOE )=55.029 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1412.827 E(kin)=6045.921 temperature=502.800 | | Etotal =-7458.747 grad(E)=36.192 E(BOND)=1973.359 E(ANGL)=1708.491 | | E(DIHE)=1365.415 E(IMPR)=141.008 E(VDW )=420.590 E(ELEC)=-13140.968 | | E(HARM)=0.000 E(CDIH)=12.358 E(NCS )=0.000 E(NOE )=60.999 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=66.496 E(kin)=44.780 temperature=3.724 | | Etotal =77.908 grad(E)=0.387 E(BOND)=55.044 E(ANGL)=33.571 | | E(DIHE)=5.968 E(IMPR)=8.219 E(VDW )=47.906 E(ELEC)=92.386 | | E(HARM)=0.000 E(CDIH)=4.809 E(NCS )=0.000 E(NOE )=7.206 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-1041.812 E(kin)=6038.689 temperature=502.199 | | Etotal =-7080.501 grad(E)=36.707 E(BOND)=2022.142 E(ANGL)=1683.840 | | E(DIHE)=1466.845 E(IMPR)=128.261 E(VDW )=435.892 E(ELEC)=-12881.121 | | E(HARM)=0.000 E(CDIH)=11.649 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 200 steps ----------------------- | E(kin)+E(total)=288.218 E(kin)=59.428 temperature=4.942 | | Etotal =299.962 grad(E)=0.525 E(BOND)=77.602 E(ANGL)=50.508 | | E(DIHE)=116.704 E(IMPR)=11.506 E(VDW )=106.904 E(ELEC)=178.249 | | E(HARM)=0.000 E(CDIH)=4.153 E(NCS )=0.000 E(NOE )=11.342 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 412224 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 413275 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 414543 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 415697 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 417063 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 250 at 1.00000 ps -------------------------------- | E(kin)+E(total)=-1517.311 E(kin)=6043.876 temperature=502.630 | | Etotal =-7561.187 grad(E)=35.670 E(BOND)=1937.251 E(ANGL)=1744.282 | | E(DIHE)=1427.109 E(IMPR)=148.156 E(VDW )=516.670 E(ELEC)=-13421.394 | | E(HARM)=0.000 E(CDIH)=16.547 E(NCS )=0.000 E(NOE )=70.190 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1553.681 E(kin)=6008.539 temperature=499.692 | | Etotal =-7562.220 grad(E)=35.923 E(BOND)=1951.121 E(ANGL)=1713.024 | | E(DIHE)=1398.732 E(IMPR)=153.305 E(VDW )=503.172 E(ELEC)=-13352.876 | | E(HARM)=0.000 E(CDIH)=10.385 E(NCS )=0.000 E(NOE )=60.918 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=30.076 E(kin)=49.090 temperature=4.082 | | Etotal =57.543 grad(E)=0.423 E(BOND)=45.821 E(ANGL)=38.271 | | E(DIHE)=16.170 E(IMPR)=5.885 E(VDW )=13.443 E(ELEC)=37.092 | | E(HARM)=0.000 E(CDIH)=3.024 E(NCS )=0.000 E(NOE )=9.580 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 250 steps ----------------------------- | E(kin)+E(total)=-1144.186 E(kin)=6032.659 temperature=501.698 | | Etotal =-7176.845 grad(E)=36.551 E(BOND)=2007.937 E(ANGL)=1689.677 | | E(DIHE)=1453.222 E(IMPR)=133.270 E(VDW )=449.348 E(ELEC)=-12975.472 | | E(HARM)=0.000 E(CDIH)=11.396 E(NCS )=0.000 E(NOE )=53.777 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 250 steps ----------------------- | E(kin)+E(total)=329.482 E(kin)=58.760 temperature=4.887 | | Etotal =331.320 grad(E)=0.596 E(BOND)=77.747 E(ANGL)=49.700 | | E(DIHE)=108.122 E(IMPR)=14.601 E(VDW )=99.514 E(ELEC)=247.592 | | E(HARM)=0.000 E(CDIH)=3.985 E(NCS )=0.000 E(NOE )=11.577 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 418483 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 419984 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 421541 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 423060 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 300 at 1.20000 ps -------------------------------- | E(kin)+E(total)=-1727.801 E(kin)=6024.289 temperature=501.002 | | Etotal =-7752.090 grad(E)=35.433 E(BOND)=1999.577 E(ANGL)=1718.631 | | E(DIHE)=1369.906 E(IMPR)=152.169 E(VDW )=458.893 E(ELEC)=-13506.867 | | E(HARM)=0.000 E(CDIH)=10.486 E(NCS )=0.000 E(NOE )=45.114 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1611.750 E(kin)=6038.184 temperature=502.157 | | Etotal =-7649.934 grad(E)=35.768 E(BOND)=1942.250 E(ANGL)=1735.754 | | E(DIHE)=1398.647 E(IMPR)=157.174 E(VDW )=483.399 E(ELEC)=-13428.447 | | E(HARM)=0.000 E(CDIH)=10.864 E(NCS )=0.000 E(NOE )=50.425 | | 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 50 steps ----------------------- | E(kin)+E(total)=64.195 E(kin)=40.132 temperature=3.338 | | Etotal =77.965 grad(E)=0.328 E(BOND)=55.560 E(ANGL)=18.054 | | E(DIHE)=20.650 E(IMPR)=4.770 E(VDW )=28.442 E(ELEC)=36.209 | | E(HARM)=0.000 E(CDIH)=2.706 E(NCS )=0.000 E(NOE )=7.451 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 300 steps ----------------------------- | E(kin)+E(total)=-1222.113 E(kin)=6033.580 temperature=501.774 | | Etotal =-7255.693 grad(E)=36.420 E(BOND)=1996.989 E(ANGL)=1697.357 | | E(DIHE)=1444.126 E(IMPR)=137.254 E(VDW )=455.023 E(ELEC)=-13050.968 | | E(HARM)=0.000 E(CDIH)=11.307 E(NCS )=0.000 E(NOE )=53.219 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 300 steps ----------------------- | E(kin)+E(total)=348.591 E(kin)=56.125 temperature=4.668 | | Etotal =351.533 grad(E)=0.631 E(BOND)=78.428 E(ANGL)=49.067 | | E(DIHE)=101.128 E(IMPR)=16.150 E(VDW )=92.458 E(ELEC)=282.492 | | E(HARM)=0.000 E(CDIH)=3.807 E(NCS )=0.000 E(NOE )=11.068 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 424603 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 426015 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 427519 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 428884 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 350 at 1.40000 ps -------------------------------- | E(kin)+E(total)=-1719.615 E(kin)=6069.742 temperature=504.782 | | Etotal =-7789.357 grad(E)=34.950 E(BOND)=1969.434 E(ANGL)=1670.445 | | E(DIHE)=1356.564 E(IMPR)=143.625 E(VDW )=520.774 E(ELEC)=-13519.378 | | E(HARM)=0.000 E(CDIH)=16.836 E(NCS )=0.000 E(NOE )=52.343 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1750.220 E(kin)=6011.729 temperature=499.957 | | Etotal =-7761.950 grad(E)=35.484 E(BOND)=1917.369 E(ANGL)=1716.053 | | E(DIHE)=1377.424 E(IMPR)=144.302 E(VDW )=520.541 E(ELEC)=-13509.223 | | E(HARM)=0.000 E(CDIH)=9.657 E(NCS )=0.000 E(NOE )=61.927 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=32.319 E(kin)=43.880 temperature=3.649 | | Etotal =52.897 grad(E)=0.356 E(BOND)=50.903 E(ANGL)=21.108 | | E(DIHE)=6.306 E(IMPR)=8.487 E(VDW )=23.186 E(ELEC)=61.319 | | E(HARM)=0.000 E(CDIH)=3.232 E(NCS )=0.000 E(NOE )=8.391 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 350 steps ----------------------------- | E(kin)+E(total)=-1297.557 E(kin)=6030.458 temperature=501.515 | | Etotal =-7328.015 grad(E)=36.286 E(BOND)=1985.615 E(ANGL)=1700.028 | | E(DIHE)=1434.597 E(IMPR)=138.261 E(VDW )=464.383 E(ELEC)=-13116.433 | | E(HARM)=0.000 E(CDIH)=11.072 E(NCS )=0.000 E(NOE )=54.463 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 350 steps ----------------------- | E(kin)+E(total)=372.097 E(kin)=55.077 temperature=4.580 | | Etotal =371.086 grad(E)=0.684 E(BOND)=80.117 E(ANGL)=46.584 | | E(DIHE)=96.521 E(IMPR)=15.490 E(VDW )=89.049 E(ELEC)=307.656 | | E(HARM)=0.000 E(CDIH)=3.775 E(NCS )=0.000 E(NOE )=11.151 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 430180 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 431178 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 432656 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 434000 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 435023 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 400 at 1.60000 ps -------------------------------- | E(kin)+E(total)=-1869.314 E(kin)=6090.242 temperature=506.486 | | Etotal =-7959.556 grad(E)=34.955 E(BOND)=1973.326 E(ANGL)=1680.101 | | E(DIHE)=1390.427 E(IMPR)=145.504 E(VDW )=507.639 E(ELEC)=-13724.259 | | E(HARM)=0.000 E(CDIH)=7.642 E(NCS )=0.000 E(NOE )=60.063 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1811.091 E(kin)=6031.810 temperature=501.627 | | Etotal =-7842.900 grad(E)=35.332 E(BOND)=1904.338 E(ANGL)=1719.265 | | E(DIHE)=1372.229 E(IMPR)=147.049 E(VDW )=502.326 E(ELEC)=-13552.126 | | E(HARM)=0.000 E(CDIH)=10.662 E(NCS )=0.000 E(NOE )=53.358 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=45.602 E(kin)=34.777 temperature=2.892 | | Etotal =53.784 grad(E)=0.362 E(BOND)=49.428 E(ANGL)=28.912 | | E(DIHE)=11.789 E(IMPR)=3.480 E(VDW )=14.377 E(ELEC)=68.637 | | E(HARM)=0.000 E(CDIH)=2.973 E(NCS )=0.000 E(NOE )=5.551 | | 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 400 steps ----------------------------- | E(kin)+E(total)=-1361.749 E(kin)=6030.627 temperature=501.529 | | Etotal =-7392.376 grad(E)=36.167 E(BOND)=1975.455 E(ANGL)=1702.432 | | E(DIHE)=1426.801 E(IMPR)=139.359 E(VDW )=469.125 E(ELEC)=-13170.894 | | E(HARM)=0.000 E(CDIH)=11.020 E(NCS )=0.000 E(NOE )=54.324 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 400 steps ----------------------- | E(kin)+E(total)=387.625 E(kin)=52.969 temperature=4.405 | | Etotal =387.104 grad(E)=0.724 E(BOND)=81.512 E(ANGL)=45.208 | | E(DIHE)=92.707 E(IMPR)=14.829 E(VDW )=84.390 E(ELEC)=322.757 | | E(HARM)=0.000 E(CDIH)=3.687 E(NCS )=0.000 E(NOE )=10.620 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 436241 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 437657 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 439117 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 440303 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 450 at 1.80000 ps -------------------------------- | E(kin)+E(total)=-1858.052 E(kin)=6002.736 temperature=499.209 | | Etotal =-7860.788 grad(E)=35.591 E(BOND)=1994.481 E(ANGL)=1718.572 | | E(DIHE)=1379.574 E(IMPR)=141.205 E(VDW )=506.696 E(ELEC)=-13671.255 | | E(HARM)=0.000 E(CDIH)=11.891 E(NCS )=0.000 E(NOE )=58.048 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1903.833 E(kin)=6009.574 temperature=499.778 | | Etotal =-7913.407 grad(E)=35.216 E(BOND)=1890.128 E(ANGL)=1715.953 | | E(DIHE)=1389.243 E(IMPR)=147.488 E(VDW )=466.147 E(ELEC)=-13585.150 | | E(HARM)=0.000 E(CDIH)=12.874 E(NCS )=0.000 E(NOE )=49.910 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=34.916 E(kin)=39.726 temperature=3.304 | | Etotal =51.099 grad(E)=0.202 E(BOND)=47.037 E(ANGL)=30.103 | | E(DIHE)=7.059 E(IMPR)=7.279 E(VDW )=30.543 E(ELEC)=68.125 | | E(HARM)=0.000 E(CDIH)=3.887 E(NCS )=0.000 E(NOE )=5.932 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 450 steps ----------------------------- | E(kin)+E(total)=-1421.980 E(kin)=6028.288 temperature=501.334 | | Etotal =-7450.268 grad(E)=36.061 E(BOND)=1965.975 E(ANGL)=1703.935 | | E(DIHE)=1422.628 E(IMPR)=140.262 E(VDW )=468.795 E(ELEC)=-13216.923 | | E(HARM)=0.000 E(CDIH)=11.226 E(NCS )=0.000 E(NOE )=53.834 | | 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 450 steps ----------------------- | E(kin)+E(total)=403.381 E(kin)=52.087 temperature=4.332 | | Etotal =400.377 grad(E)=0.749 E(BOND)=82.891 E(ANGL)=43.994 | | E(DIHE)=88.230 E(IMPR)=14.418 E(VDW )=80.218 E(ELEC)=331.756 | | E(HARM)=0.000 E(CDIH)=3.755 E(NCS )=0.000 E(NOE )=10.300 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 441638 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 442840 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 444011 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 445046 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 445931 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 500 at 2.00000 ps -------------------------------- | E(kin)+E(total)=-2029.845 E(kin)=6071.999 temperature=504.969 | | Etotal =-8101.844 grad(E)=34.795 E(BOND)=1859.546 E(ANGL)=1670.714 | | E(DIHE)=1374.389 E(IMPR)=142.200 E(VDW )=449.800 E(ELEC)=-13662.613 | | E(HARM)=0.000 E(CDIH)=15.354 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1963.444 E(kin)=6034.571 temperature=501.857 | | Etotal =-7998.015 grad(E)=35.107 E(BOND)=1886.551 E(ANGL)=1703.594 | | E(DIHE)=1374.041 E(IMPR)=148.471 E(VDW )=465.781 E(ELEC)=-13642.445 | | E(HARM)=0.000 E(CDIH)=12.690 E(NCS )=0.000 E(NOE )=53.301 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=60.652 E(kin)=40.524 temperature=3.370 | | Etotal =66.581 grad(E)=0.346 E(BOND)=49.122 E(ANGL)=21.438 | | E(DIHE)=8.685 E(IMPR)=5.340 E(VDW )=17.173 E(ELEC)=46.635 | | E(HARM)=0.000 E(CDIH)=4.459 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 500 steps ----------------------------- | E(kin)+E(total)=-1476.127 E(kin)=6028.916 temperature=501.386 | | Etotal =-7505.043 grad(E)=35.966 E(BOND)=1958.032 E(ANGL)=1703.900 | | E(DIHE)=1417.769 E(IMPR)=141.083 E(VDW )=468.493 E(ELEC)=-13259.475 | | E(HARM)=0.000 E(CDIH)=11.373 E(NCS )=0.000 E(NOE )=53.781 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 500 steps ----------------------- | E(kin)+E(total)=416.172 E(kin)=51.084 temperature=4.248 | | Etotal =414.388 grad(E)=0.773 E(BOND)=83.623 E(ANGL)=42.283 | | E(DIHE)=85.006 E(IMPR)=14.000 E(VDW )=76.301 E(ELEC)=339.955 | | E(HARM)=0.000 E(CDIH)=3.856 E(NCS )=0.000 E(NOE )=9.968 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 446938 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 448510 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 449660 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 451006 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 452189 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 550 at 2.20000 ps -------------------------------- | E(kin)+E(total)=-2009.140 E(kin)=6022.162 temperature=500.825 | | Etotal =-8031.302 grad(E)=35.106 E(BOND)=1902.401 E(ANGL)=1715.862 | | E(DIHE)=1366.224 E(IMPR)=149.598 E(VDW )=381.460 E(ELEC)=-13603.724 | | E(HARM)=0.000 E(CDIH)=7.087 E(NCS )=0.000 E(NOE )=49.789 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2029.057 E(kin)=6009.150 temperature=499.743 | | Etotal =-8038.208 grad(E)=35.011 E(BOND)=1873.215 E(ANGL)=1705.079 | | E(DIHE)=1375.615 E(IMPR)=145.963 E(VDW )=425.288 E(ELEC)=-13632.791 | | E(HARM)=0.000 E(CDIH)=12.279 E(NCS )=0.000 E(NOE )=57.145 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=17.421 E(kin)=38.402 temperature=3.194 | | Etotal =42.901 grad(E)=0.419 E(BOND)=43.929 E(ANGL)=36.050 | | E(DIHE)=8.516 E(IMPR)=4.193 E(VDW )=19.742 E(ELEC)=26.837 | | E(HARM)=0.000 E(CDIH)=4.586 E(NCS )=0.000 E(NOE )=11.767 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 550 steps ----------------------------- | E(kin)+E(total)=-1526.393 E(kin)=6027.119 temperature=501.237 | | Etotal =-7553.512 grad(E)=35.879 E(BOND)=1950.322 E(ANGL)=1704.008 | | E(DIHE)=1413.937 E(IMPR)=141.527 E(VDW )=464.565 E(ELEC)=-13293.413 | | E(HARM)=0.000 E(CDIH)=11.455 E(NCS )=0.000 E(NOE )=54.086 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 550 steps ----------------------- | E(kin)+E(total)=427.491 E(kin)=50.385 temperature=4.190 | | Etotal =423.989 grad(E)=0.797 E(BOND)=84.422 E(ANGL)=41.756 | | E(DIHE)=81.991 E(IMPR)=13.482 E(VDW )=74.042 E(ELEC)=341.536 | | E(HARM)=0.000 E(CDIH)=3.937 E(NCS )=0.000 E(NOE )=10.191 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 453559 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 454674 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 455650 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 456931 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 600 at 2.40000 ps -------------------------------- | E(kin)+E(total)=-2118.956 E(kin)=5964.519 temperature=496.031 | | Etotal =-8083.475 grad(E)=35.328 E(BOND)=1882.660 E(ANGL)=1744.097 | | E(DIHE)=1340.475 E(IMPR)=147.698 E(VDW )=371.298 E(ELEC)=-13653.979 | | E(HARM)=0.000 E(CDIH)=18.302 E(NCS )=0.000 E(NOE )=65.974 | | 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)=-2106.178 E(kin)=6024.969 temperature=501.058 | | Etotal =-8131.147 grad(E)=34.910 E(BOND)=1868.996 E(ANGL)=1717.556 | | E(DIHE)=1356.224 E(IMPR)=142.734 E(VDW )=396.924 E(ELEC)=-13682.979 | | E(HARM)=0.000 E(CDIH)=12.508 E(NCS )=0.000 E(NOE )=56.890 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=44.125 E(kin)=44.737 temperature=3.720 | | Etotal =49.384 grad(E)=0.261 E(BOND)=51.224 E(ANGL)=36.057 | | E(DIHE)=11.512 E(IMPR)=7.513 E(VDW )=23.200 E(ELEC)=47.858 | | E(HARM)=0.000 E(CDIH)=4.524 E(NCS )=0.000 E(NOE )=4.038 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 600 steps ----------------------------- | E(kin)+E(total)=-1574.708 E(kin)=6026.940 temperature=501.222 | | Etotal =-7601.649 grad(E)=35.799 E(BOND)=1943.545 E(ANGL)=1705.137 | | E(DIHE)=1409.128 E(IMPR)=141.628 E(VDW )=458.929 E(ELEC)=-13325.877 | | E(HARM)=0.000 E(CDIH)=11.543 E(NCS )=0.000 E(NOE )=54.320 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 600 steps ----------------------- | E(kin)+E(total)=439.727 E(kin)=49.942 temperature=4.153 | | Etotal =436.437 grad(E)=0.812 E(BOND)=85.188 E(ANGL)=41.481 | | E(DIHE)=80.174 E(IMPR)=13.093 E(VDW )=73.619 E(ELEC)=344.543 | | E(HARM)=0.000 E(CDIH)=4.000 E(NCS )=0.000 E(NOE )=9.857 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 458270 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 459461 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 460345 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 461660 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 650 at 2.60000 ps -------------------------------- | E(kin)+E(total)=-2162.049 E(kin)=6019.837 temperature=500.631 | | Etotal =-8181.887 grad(E)=34.904 E(BOND)=1826.319 E(ANGL)=1744.337 | | E(DIHE)=1332.908 E(IMPR)=150.415 E(VDW )=418.719 E(ELEC)=-13716.038 | | E(HARM)=0.000 E(CDIH)=10.023 E(NCS )=0.000 E(NOE )=51.430 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2085.523 E(kin)=6018.130 temperature=500.489 | | Etotal =-8103.653 grad(E)=34.973 E(BOND)=1868.575 E(ANGL)=1708.202 | | E(DIHE)=1349.625 E(IMPR)=148.042 E(VDW )=376.211 E(ELEC)=-13618.132 | | E(HARM)=0.000 E(CDIH)=12.839 E(NCS )=0.000 E(NOE )=50.984 | | 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)=45.457 E(kin)=39.596 temperature=3.293 | | Etotal =62.454 grad(E)=0.216 E(BOND)=42.361 E(ANGL)=30.509 | | E(DIHE)=14.015 E(IMPR)=4.015 E(VDW )=29.204 E(ELEC)=72.078 | | E(HARM)=0.000 E(CDIH)=3.372 E(NCS )=0.000 E(NOE )=4.300 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 650 steps ----------------------------- | E(kin)+E(total)=-1614.002 E(kin)=6026.262 temperature=501.166 | | Etotal =-7640.264 grad(E)=35.735 E(BOND)=1937.778 E(ANGL)=1705.372 | | E(DIHE)=1404.551 E(IMPR)=142.121 E(VDW )=452.566 E(ELEC)=-13348.358 | | E(HARM)=0.000 E(CDIH)=11.642 E(NCS )=0.000 E(NOE )=54.063 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 650 steps ----------------------- | E(kin)+E(total)=444.041 E(kin)=49.280 temperature=4.098 | | Etotal =440.476 grad(E)=0.813 E(BOND)=85.064 E(ANGL)=40.750 | | E(DIHE)=78.739 E(IMPR)=12.744 E(VDW )=74.527 E(ELEC)=340.650 | | E(HARM)=0.000 E(CDIH)=3.970 E(NCS )=0.000 E(NOE )=9.587 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 463138 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 464130 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 465118 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 465958 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 466905 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 700 at 2.80000 ps -------------------------------- | E(kin)+E(total)=-2174.675 E(kin)=6029.807 temperature=501.460 | | Etotal =-8204.482 grad(E)=35.009 E(BOND)=1825.230 E(ANGL)=1738.914 | | E(DIHE)=1341.384 E(IMPR)=154.362 E(VDW )=426.247 E(ELEC)=-13769.688 | | E(HARM)=0.000 E(CDIH)=17.126 E(NCS )=0.000 E(NOE )=61.943 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2188.532 E(kin)=6014.126 temperature=500.156 | | Etotal =-8202.658 grad(E)=34.837 E(BOND)=1859.338 E(ANGL)=1706.646 | | E(DIHE)=1350.322 E(IMPR)=148.781 E(VDW )=424.464 E(ELEC)=-13761.280 | | E(HARM)=0.000 E(CDIH)=15.870 E(NCS )=0.000 E(NOE )=53.201 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=30.699 E(kin)=37.662 temperature=3.132 | | Etotal =46.315 grad(E)=0.316 E(BOND)=37.458 E(ANGL)=22.769 | | E(DIHE)=9.343 E(IMPR)=5.807 E(VDW )=13.084 E(ELEC)=52.579 | | E(HARM)=0.000 E(CDIH)=4.013 E(NCS )=0.000 E(NOE )=6.018 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 700 steps ----------------------------- | E(kin)+E(total)=-1655.040 E(kin)=6025.396 temperature=501.094 | | Etotal =-7680.435 grad(E)=35.671 E(BOND)=1932.175 E(ANGL)=1705.463 | | E(DIHE)=1400.677 E(IMPR)=142.597 E(VDW )=450.559 E(ELEC)=-13377.852 | | E(HARM)=0.000 E(CDIH)=11.944 E(NCS )=0.000 E(NOE )=54.002 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 700 steps ----------------------- | E(kin)+E(total)=452.824 E(kin)=48.643 temperature=4.045 | | Etotal =448.656 grad(E)=0.821 E(BOND)=85.014 E(ANGL)=39.738 | | E(DIHE)=77.190 E(IMPR)=12.496 E(VDW )=72.264 E(ELEC)=345.341 | | E(HARM)=0.000 E(CDIH)=4.120 E(NCS )=0.000 E(NOE )=9.379 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 468059 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 469407 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 470771 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 471703 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 750 at 3.00000 ps -------------------------------- | E(kin)+E(total)=-2150.005 E(kin)=5994.004 temperature=498.483 | | Etotal =-8144.008 grad(E)=35.251 E(BOND)=1848.000 E(ANGL)=1710.077 | | E(DIHE)=1373.754 E(IMPR)=160.074 E(VDW )=348.404 E(ELEC)=-13652.143 | | E(HARM)=0.000 E(CDIH)=16.348 E(NCS )=0.000 E(NOE )=51.477 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2179.208 E(kin)=6009.600 temperature=499.780 | | Etotal =-8188.808 grad(E)=34.877 E(BOND)=1862.067 E(ANGL)=1732.011 | | E(DIHE)=1367.662 E(IMPR)=156.028 E(VDW )=351.088 E(ELEC)=-13725.286 | | E(HARM)=0.000 E(CDIH)=14.313 E(NCS )=0.000 E(NOE )=53.309 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=15.467 E(kin)=33.422 temperature=2.779 | | Etotal =37.669 grad(E)=0.331 E(BOND)=33.590 E(ANGL)=26.804 | | E(DIHE)=16.015 E(IMPR)=6.645 E(VDW )=30.448 E(ELEC)=27.688 | | E(HARM)=0.000 E(CDIH)=5.208 E(NCS )=0.000 E(NOE )=7.468 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 750 steps ----------------------------- | E(kin)+E(total)=-1689.984 E(kin)=6024.343 temperature=501.006 | | Etotal =-7714.327 grad(E)=35.618 E(BOND)=1927.501 E(ANGL)=1707.233 | | E(DIHE)=1398.476 E(IMPR)=143.492 E(VDW )=443.927 E(ELEC)=-13401.014 | | E(HARM)=0.000 E(CDIH)=12.102 E(NCS )=0.000 E(NOE )=53.956 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 750 steps ----------------------- | E(kin)+E(total)=456.608 E(kin)=47.941 temperature=3.987 | | Etotal =451.717 grad(E)=0.822 E(BOND)=84.419 E(ANGL)=39.567 | | E(DIHE)=75.140 E(IMPR)=12.646 E(VDW )=74.508 E(ELEC)=344.778 | | E(HARM)=0.000 E(CDIH)=4.242 E(NCS )=0.000 E(NOE )=9.266 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 472545 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 473617 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 474738 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 475779 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 800 at 3.20000 ps -------------------------------- | E(kin)+E(total)=-2211.932 E(kin)=5973.345 temperature=496.765 | | Etotal =-8185.277 grad(E)=35.260 E(BOND)=1833.546 E(ANGL)=1699.975 | | E(DIHE)=1344.522 E(IMPR)=155.387 E(VDW )=340.683 E(ELEC)=-13626.890 | | E(HARM)=0.000 E(CDIH)=11.464 E(NCS )=0.000 E(NOE )=56.036 | | 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)=-2178.278 E(kin)=6019.250 temperature=500.582 | | Etotal =-8197.528 grad(E)=34.881 E(BOND)=1861.256 E(ANGL)=1705.830 | | E(DIHE)=1346.904 E(IMPR)=152.575 E(VDW )=311.738 E(ELEC)=-13638.274 | | E(HARM)=0.000 E(CDIH)=11.771 E(NCS )=0.000 E(NOE )=50.672 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=27.945 E(kin)=39.819 temperature=3.312 | | Etotal =48.863 grad(E)=0.394 E(BOND)=32.513 E(ANGL)=36.162 | | E(DIHE)=16.402 E(IMPR)=3.706 E(VDW )=19.808 E(ELEC)=35.809 | | E(HARM)=0.000 E(CDIH)=2.920 E(NCS )=0.000 E(NOE )=7.736 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 800 steps ----------------------------- | E(kin)+E(total)=-1720.503 E(kin)=6024.024 temperature=500.979 | | Etotal =-7744.527 grad(E)=35.572 E(BOND)=1923.361 E(ANGL)=1707.146 | | E(DIHE)=1395.253 E(IMPR)=144.060 E(VDW )=435.665 E(ELEC)=-13415.843 | | E(HARM)=0.000 E(CDIH)=12.082 E(NCS )=0.000 E(NOE )=53.750 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 800 steps ----------------------- | E(kin)+E(total)=457.690 E(kin)=47.490 temperature=3.949 | | Etotal =452.908 grad(E)=0.822 E(BOND)=83.692 E(ANGL)=39.365 | | E(DIHE)=73.931 E(IMPR)=12.474 E(VDW )=79.075 E(ELEC)=338.852 | | E(HARM)=0.000 E(CDIH)=4.173 E(NCS )=0.000 E(NOE )=9.212 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 476801 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 477922 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 478633 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 479431 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 480369 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 850 at 3.40000 ps -------------------------------- | E(kin)+E(total)=-2191.140 E(kin)=5990.804 temperature=498.217 | | Etotal =-8181.944 grad(E)=34.805 E(BOND)=1837.383 E(ANGL)=1744.123 | | E(DIHE)=1334.861 E(IMPR)=146.339 E(VDW )=363.683 E(ELEC)=-13661.138 | | E(HARM)=0.000 E(CDIH)=10.928 E(NCS )=0.000 E(NOE )=41.875 | | 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)=-2195.172 E(kin)=6009.425 temperature=499.765 | | Etotal =-8204.597 grad(E)=34.913 E(BOND)=1865.387 E(ANGL)=1717.059 | | E(DIHE)=1328.301 E(IMPR)=148.062 E(VDW )=378.960 E(ELEC)=-13710.365 | | E(HARM)=0.000 E(CDIH)=11.660 E(NCS )=0.000 E(NOE )=56.339 | | 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)=25.584 E(kin)=41.527 temperature=3.454 | | Etotal =48.935 grad(E)=0.445 E(BOND)=41.153 E(ANGL)=32.260 | | E(DIHE)=9.615 E(IMPR)=7.723 E(VDW )=35.358 E(ELEC)=42.572 | | E(HARM)=0.000 E(CDIH)=2.641 E(NCS )=0.000 E(NOE )=9.592 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 850 steps ----------------------------- | E(kin)+E(total)=-1748.424 E(kin)=6023.165 temperature=500.908 | | Etotal =-7771.590 grad(E)=35.533 E(BOND)=1919.950 E(ANGL)=1707.729 | | E(DIHE)=1391.314 E(IMPR)=144.295 E(VDW )=432.330 E(ELEC)=-13433.168 | | E(HARM)=0.000 E(CDIH)=12.057 E(NCS )=0.000 E(NOE )=53.903 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 850 steps ----------------------- | E(kin)+E(total)=457.897 E(kin)=47.285 temperature=3.932 | | Etotal =452.679 grad(E)=0.819 E(BOND)=82.934 E(ANGL)=39.052 | | E(DIHE)=73.470 E(IMPR)=12.282 E(VDW )=78.337 E(ELEC)=336.118 | | E(HARM)=0.000 E(CDIH)=4.100 E(NCS )=0.000 E(NOE )=9.255 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 481178 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 482292 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 483266 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 483848 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 900 at 3.60000 ps -------------------------------- | E(kin)+E(total)=-2148.225 E(kin)=6094.193 temperature=506.815 | | Etotal =-8242.418 grad(E)=34.484 E(BOND)=1814.160 E(ANGL)=1705.367 | | E(DIHE)=1316.149 E(IMPR)=140.852 E(VDW )=339.814 E(ELEC)=-13643.617 | | E(HARM)=0.000 E(CDIH)=14.650 E(NCS )=0.000 E(NOE )=70.208 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2129.073 E(kin)=6008.279 temperature=499.670 | | Etotal =-8137.352 grad(E)=35.102 E(BOND)=1883.079 E(ANGL)=1721.932 | | E(DIHE)=1319.182 E(IMPR)=150.873 E(VDW )=369.251 E(ELEC)=-13650.484 | | E(HARM)=0.000 E(CDIH)=12.768 E(NCS )=0.000 E(NOE )=56.047 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=23.119 E(kin)=37.563 temperature=3.124 | | Etotal =38.680 grad(E)=0.310 E(BOND)=32.337 E(ANGL)=37.716 | | E(DIHE)=10.240 E(IMPR)=5.145 E(VDW )=21.713 E(ELEC)=19.466 | | E(HARM)=0.000 E(CDIH)=4.796 E(NCS )=0.000 E(NOE )=8.843 | | 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 900 steps ----------------------------- | E(kin)+E(total)=-1769.572 E(kin)=6022.338 temperature=500.839 | | Etotal =-7791.910 grad(E)=35.509 E(BOND)=1917.902 E(ANGL)=1708.518 | | E(DIHE)=1387.307 E(IMPR)=144.661 E(VDW )=428.825 E(ELEC)=-13445.241 | | E(HARM)=0.000 E(CDIH)=12.096 E(NCS )=0.000 E(NOE )=54.022 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 900 steps ----------------------- | E(kin)+E(total)=453.491 E(kin)=46.922 temperature=3.902 | | Etotal =447.925 grad(E)=0.806 E(BOND)=81.397 E(ANGL)=39.115 | | E(DIHE)=73.327 E(IMPR)=12.092 E(VDW )=77.657 E(ELEC)=330.451 | | E(HARM)=0.000 E(CDIH)=4.145 E(NCS )=0.000 E(NOE )=9.246 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 484596 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 484940 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 485473 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 485996 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 486606 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 950 at 3.80000 ps -------------------------------- | E(kin)+E(total)=-2184.469 E(kin)=6040.384 temperature=502.340 | | Etotal =-8224.853 grad(E)=34.885 E(BOND)=1829.848 E(ANGL)=1699.453 | | E(DIHE)=1321.491 E(IMPR)=140.954 E(VDW )=366.317 E(ELEC)=-13644.123 | | E(HARM)=0.000 E(CDIH)=11.822 E(NCS )=0.000 E(NOE )=49.384 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2182.194 E(kin)=6015.888 temperature=500.303 | | Etotal =-8198.082 grad(E)=35.094 E(BOND)=1870.877 E(ANGL)=1703.159 | | E(DIHE)=1316.476 E(IMPR)=140.423 E(VDW )=350.337 E(ELEC)=-13642.659 | | E(HARM)=0.000 E(CDIH)=12.203 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)=20.595 E(kin)=48.341 temperature=4.020 | | Etotal =51.044 grad(E)=0.488 E(BOND)=36.179 E(ANGL)=38.023 | | E(DIHE)=10.065 E(IMPR)=4.838 E(VDW )=12.023 E(ELEC)=21.918 | | E(HARM)=0.000 E(CDIH)=2.913 E(NCS )=0.000 E(NOE )=3.856 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 950 steps ----------------------------- | E(kin)+E(total)=-1791.289 E(kin)=6021.999 temperature=500.811 | | Etotal =-7813.287 grad(E)=35.487 E(BOND)=1915.427 E(ANGL)=1708.236 | | E(DIHE)=1383.579 E(IMPR)=144.438 E(VDW )=424.694 E(ELEC)=-13455.632 | | E(HARM)=0.000 E(CDIH)=12.102 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 950 steps ----------------------- | E(kin)+E(total)=450.934 E(kin)=47.020 temperature=3.910 | | Etotal =445.466 grad(E)=0.797 E(BOND)=80.348 E(ANGL)=39.076 | | E(DIHE)=73.139 E(IMPR)=11.859 E(VDW )=77.640 E(ELEC)=324.684 | | E(HARM)=0.000 E(CDIH)=4.089 E(NCS )=0.000 E(NOE )=9.066 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 486974 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 487441 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 487618 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 487913 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1000 at 4.00000 ps -------------------------------- | E(kin)+E(total)=-2219.414 E(kin)=6045.067 temperature=502.730 | | Etotal =-8264.482 grad(E)=35.011 E(BOND)=1859.196 E(ANGL)=1680.363 | | E(DIHE)=1352.190 E(IMPR)=143.273 E(VDW )=257.653 E(ELEC)=-13624.741 | | E(HARM)=0.000 E(CDIH)=11.550 E(NCS )=0.000 E(NOE )=56.034 | | 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)=-2198.358 E(kin)=6017.533 temperature=500.440 | | Etotal =-8215.891 grad(E)=35.054 E(BOND)=1866.057 E(ANGL)=1700.810 | | E(DIHE)=1354.604 E(IMPR)=147.403 E(VDW )=317.232 E(ELEC)=-13665.857 | | E(HARM)=0.000 E(CDIH)=13.152 E(NCS )=0.000 E(NOE )=50.708 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=15.924 E(kin)=35.765 temperature=2.974 | | Etotal =38.530 grad(E)=0.310 E(BOND)=35.225 E(ANGL)=33.602 | | E(DIHE)=12.527 E(IMPR)=8.009 E(VDW )=36.087 E(ELEC)=34.347 | | E(HARM)=0.000 E(CDIH)=3.158 E(NCS )=0.000 E(NOE )=9.506 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1000 steps ----------------------------- | E(kin)+E(total)=-1811.642 E(kin)=6021.776 temperature=500.792 | | Etotal =-7833.418 grad(E)=35.466 E(BOND)=1912.959 E(ANGL)=1707.864 | | E(DIHE)=1382.130 E(IMPR)=144.586 E(VDW )=419.321 E(ELEC)=-13466.143 | | E(HARM)=0.000 E(CDIH)=12.154 E(NCS )=0.000 E(NOE )=53.710 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1000 steps ----------------------- | E(kin)+E(total)=448.395 E(kin)=46.532 temperature=3.870 | | Etotal =443.048 grad(E)=0.786 E(BOND)=79.441 E(ANGL)=38.855 | | E(DIHE)=71.621 E(IMPR)=11.715 E(VDW )=79.626 E(ELEC)=319.854 | | E(HARM)=0.000 E(CDIH)=4.054 E(NCS )=0.000 E(NOE )=9.114 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 488348 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 488395 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 488626 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 488780 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 488746 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1050 at 4.20000 ps -------------------------------- | E(kin)+E(total)=-2158.878 E(kin)=6046.460 temperature=502.845 | | Etotal =-8205.338 grad(E)=35.180 E(BOND)=1829.709 E(ANGL)=1703.526 | | E(DIHE)=1346.928 E(IMPR)=151.313 E(VDW )=287.941 E(ELEC)=-13577.904 | | E(HARM)=0.000 E(CDIH)=21.247 E(NCS )=0.000 E(NOE )=31.901 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2201.065 E(kin)=6005.031 temperature=499.400 | | Etotal =-8206.095 grad(E)=34.996 E(BOND)=1860.388 E(ANGL)=1705.963 | | E(DIHE)=1359.186 E(IMPR)=147.053 E(VDW )=244.710 E(ELEC)=-13580.920 | | E(HARM)=0.000 E(CDIH)=11.817 E(NCS )=0.000 E(NOE )=45.707 | | 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 50 steps ----------------------- | E(kin)+E(total)=29.594 E(kin)=26.608 temperature=2.213 | | Etotal =40.313 grad(E)=0.259 E(BOND)=32.202 E(ANGL)=25.042 | | E(DIHE)=10.855 E(IMPR)=3.967 E(VDW )=32.737 E(ELEC)=36.166 | | E(HARM)=0.000 E(CDIH)=2.800 E(NCS )=0.000 E(NOE )=6.660 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1050 steps ----------------------------- | E(kin)+E(total)=-1830.186 E(kin)=6020.978 temperature=500.726 | | Etotal =-7851.164 grad(E)=35.443 E(BOND)=1910.455 E(ANGL)=1707.774 | | E(DIHE)=1381.038 E(IMPR)=144.703 E(VDW )=411.007 E(ELEC)=-13471.608 | | E(HARM)=0.000 E(CDIH)=12.138 E(NCS )=0.000 E(NOE )=53.329 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1050 steps ----------------------- | E(kin)+E(total)=445.425 E(kin)=45.919 temperature=3.819 | | Etotal =439.682 grad(E)=0.776 E(BOND)=78.645 E(ANGL)=38.312 | | E(DIHE)=70.106 E(IMPR)=11.477 E(VDW )=86.441 E(ELEC)=313.201 | | E(HARM)=0.000 E(CDIH)=4.004 E(NCS )=0.000 E(NOE )=9.172 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 488744 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 488771 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 488769 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 488930 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 488628 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1100 at 4.40000 ps -------------------------------- | E(kin)+E(total)=-2168.985 E(kin)=5972.883 temperature=496.726 | | Etotal =-8141.867 grad(E)=35.174 E(BOND)=1887.429 E(ANGL)=1710.139 | | E(DIHE)=1353.617 E(IMPR)=158.102 E(VDW )=213.386 E(ELEC)=-13519.652 | | E(HARM)=0.000 E(CDIH)=6.351 E(NCS )=0.000 E(NOE )=48.760 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2213.331 E(kin)=6012.110 temperature=499.989 | | Etotal =-8225.441 grad(E)=34.983 E(BOND)=1863.351 E(ANGL)=1695.187 | | E(DIHE)=1346.739 E(IMPR)=154.207 E(VDW )=251.769 E(ELEC)=-13594.062 | | E(HARM)=0.000 E(CDIH)=12.333 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 50 steps ----------------------- | E(kin)+E(total)=41.886 E(kin)=51.509 temperature=4.284 | | Etotal =63.094 grad(E)=0.331 E(BOND)=35.541 E(ANGL)=23.799 | | E(DIHE)=9.111 E(IMPR)=2.580 E(VDW )=20.894 E(ELEC)=46.596 | | E(HARM)=0.000 E(CDIH)=3.461 E(NCS )=0.000 E(NOE )=7.797 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1100 steps ----------------------------- | E(kin)+E(total)=-1847.602 E(kin)=6020.575 temperature=500.693 | | Etotal =-7868.177 grad(E)=35.422 E(BOND)=1908.314 E(ANGL)=1707.202 | | E(DIHE)=1379.479 E(IMPR)=145.135 E(VDW )=403.768 E(ELEC)=-13477.174 | | E(HARM)=0.000 E(CDIH)=12.147 E(NCS )=0.000 E(NOE )=52.952 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1100 steps ----------------------- | E(kin)+E(total)=442.531 E(kin)=46.225 temperature=3.844 | | Etotal =436.797 grad(E)=0.767 E(BOND)=77.831 E(ANGL)=37.865 | | E(DIHE)=68.893 E(IMPR)=11.400 E(VDW )=90.843 E(ELEC)=307.222 | | E(HARM)=0.000 E(CDIH)=3.981 E(NCS )=0.000 E(NOE )=9.277 | | 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 488743 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 488817 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 488605 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 488754 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1150 at 4.60000 ps -------------------------------- | E(kin)+E(total)=-2170.732 E(kin)=6013.562 temperature=500.109 | | Etotal =-8184.294 grad(E)=35.129 E(BOND)=1877.792 E(ANGL)=1737.362 | | E(DIHE)=1304.574 E(IMPR)=152.633 E(VDW )=293.505 E(ELEC)=-13614.503 | | E(HARM)=0.000 E(CDIH)=10.248 E(NCS )=0.000 E(NOE )=54.095 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2169.515 E(kin)=6012.954 temperature=500.059 | | Etotal =-8182.470 grad(E)=35.114 E(BOND)=1877.310 E(ANGL)=1709.941 | | E(DIHE)=1324.157 E(IMPR)=157.086 E(VDW )=263.563 E(ELEC)=-13575.964 | | E(HARM)=0.000 E(CDIH)=13.769 E(NCS )=0.000 E(NOE )=47.669 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=35.066 E(kin)=43.887 temperature=3.650 | | Etotal =52.057 grad(E)=0.209 E(BOND)=32.652 E(ANGL)=40.252 | | E(DIHE)=13.708 E(IMPR)=2.545 E(VDW )=15.030 E(ELEC)=34.575 | | E(HARM)=0.000 E(CDIH)=2.707 E(NCS )=0.000 E(NOE )=3.113 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1150 steps ----------------------------- | E(kin)+E(total)=-1861.598 E(kin)=6020.244 temperature=500.665 | | Etotal =-7881.842 grad(E)=35.409 E(BOND)=1906.966 E(ANGL)=1707.321 | | E(DIHE)=1377.073 E(IMPR)=145.655 E(VDW )=397.673 E(ELEC)=-13481.470 | | E(HARM)=0.000 E(CDIH)=12.218 E(NCS )=0.000 E(NOE )=52.722 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1150 steps ----------------------- | E(kin)+E(total)=437.816 E(kin)=46.152 temperature=3.838 | | Etotal =432.114 grad(E)=0.754 E(BOND)=76.685 E(ANGL)=37.976 | | E(DIHE)=68.376 E(IMPR)=11.425 E(VDW )=93.386 E(ELEC)=301.230 | | E(HARM)=0.000 E(CDIH)=3.948 E(NCS )=0.000 E(NOE )=9.160 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 488471 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 488100 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 487831 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 487681 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 487732 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1200 at 4.80000 ps -------------------------------- | E(kin)+E(total)=-2192.921 E(kin)=5978.379 temperature=497.183 | | Etotal =-8171.300 grad(E)=35.454 E(BOND)=1923.201 E(ANGL)=1729.132 | | E(DIHE)=1343.466 E(IMPR)=149.291 E(VDW )=313.717 E(ELEC)=-13699.344 | | E(HARM)=0.000 E(CDIH)=14.136 E(NCS )=0.000 E(NOE )=55.101 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2201.820 E(kin)=6015.515 temperature=500.272 | | Etotal =-8217.335 grad(E)=35.049 E(BOND)=1872.872 E(ANGL)=1713.305 | | E(DIHE)=1319.456 E(IMPR)=151.811 E(VDW )=309.194 E(ELEC)=-13650.756 | | E(HARM)=0.000 E(CDIH)=11.074 E(NCS )=0.000 E(NOE )=55.708 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=37.601 E(kin)=46.945 temperature=3.904 | | Etotal =54.870 grad(E)=0.246 E(BOND)=36.687 E(ANGL)=40.802 | | E(DIHE)=12.023 E(IMPR)=2.549 E(VDW )=12.577 E(ELEC)=35.047 | | E(HARM)=0.000 E(CDIH)=3.435 E(NCS )=0.000 E(NOE )=6.441 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 1200 steps ----------------------------- | E(kin)+E(total)=-1875.774 E(kin)=6020.047 temperature=500.649 | | Etotal =-7895.821 grad(E)=35.394 E(BOND)=1905.545 E(ANGL)=1707.570 | | E(DIHE)=1374.673 E(IMPR)=145.911 E(VDW )=393.986 E(ELEC)=-13488.523 | | E(HARM)=0.000 E(CDIH)=12.170 E(NCS )=0.000 E(NOE )=52.847 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1200 steps ----------------------- | E(kin)+E(total)=434.024 E(kin)=46.195 temperature=3.842 | | Etotal =428.442 grad(E)=0.743 E(BOND)=75.750 E(ANGL)=38.116 | | E(DIHE)=67.964 E(IMPR)=11.264 E(VDW )=93.150 E(ELEC)=296.907 | | E(HARM)=0.000 E(CDIH)=3.935 E(NCS )=0.000 E(NOE )=9.082 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 487558 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 487505 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 487585 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 487534 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1250 at 5.00000 ps -------------------------------- | E(kin)+E(total)=-2200.506 E(kin)=6074.513 temperature=505.178 | | Etotal =-8275.018 grad(E)=35.188 E(BOND)=1842.263 E(ANGL)=1744.737 | | E(DIHE)=1336.908 E(IMPR)=156.000 E(VDW )=360.222 E(ELEC)=-13774.656 | | E(HARM)=0.000 E(CDIH)=9.206 E(NCS )=0.000 E(NOE )=50.300 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2148.025 E(kin)=6015.751 temperature=500.291 | | Etotal =-8163.776 grad(E)=35.131 E(BOND)=1882.199 E(ANGL)=1723.796 | | E(DIHE)=1341.061 E(IMPR)=149.513 E(VDW )=335.085 E(ELEC)=-13663.855 | | E(HARM)=0.000 E(CDIH)=14.368 E(NCS )=0.000 E(NOE )=54.057 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=33.886 E(kin)=45.555 temperature=3.789 | | Etotal =56.952 grad(E)=0.287 E(BOND)=34.102 E(ANGL)=36.570 | | E(DIHE)=12.129 E(IMPR)=6.874 E(VDW )=29.491 E(ELEC)=54.631 | | E(HARM)=0.000 E(CDIH)=4.158 E(NCS )=0.000 E(NOE )=9.036 | | 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 1250 steps ----------------------------- | E(kin)+E(total)=-1886.664 E(kin)=6019.875 temperature=500.634 | | Etotal =-7906.539 grad(E)=35.383 E(BOND)=1904.612 E(ANGL)=1708.219 | | E(DIHE)=1373.328 E(IMPR)=146.055 E(VDW )=391.630 E(ELEC)=-13495.537 | | E(HARM)=0.000 E(CDIH)=12.258 E(NCS )=0.000 E(NOE )=52.895 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1250 steps ----------------------- | E(kin)+E(total)=428.642 E(kin)=46.177 temperature=3.840 | | Etotal =423.210 grad(E)=0.732 E(BOND)=74.672 E(ANGL)=38.188 | | E(DIHE)=66.960 E(IMPR)=11.144 E(VDW )=92.183 E(ELEC)=293.134 | | E(HARM)=0.000 E(CDIH)=3.967 E(NCS )=0.000 E(NOE )=9.083 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 487308 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 487185 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 487265 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 487168 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1300 at 5.20000 ps -------------------------------- | E(kin)+E(total)=-2328.832 E(kin)=6030.147 temperature=501.489 | | Etotal =-8358.980 grad(E)=35.041 E(BOND)=1883.102 E(ANGL)=1675.243 | | E(DIHE)=1306.204 E(IMPR)=154.404 E(VDW )=308.786 E(ELEC)=-13763.054 | | E(HARM)=0.000 E(CDIH)=11.099 E(NCS )=0.000 E(NOE )=65.237 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2287.299 E(kin)=6026.700 temperature=501.202 | | Etotal =-8313.999 grad(E)=34.960 E(BOND)=1867.111 E(ANGL)=1692.624 | | E(DIHE)=1321.666 E(IMPR)=156.424 E(VDW )=300.056 E(ELEC)=-13714.027 | | E(HARM)=0.000 E(CDIH)=14.067 E(NCS )=0.000 E(NOE )=48.080 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=53.626 E(kin)=46.091 temperature=3.833 | | Etotal =64.664 grad(E)=0.226 E(BOND)=35.459 E(ANGL)=38.632 | | E(DIHE)=14.544 E(IMPR)=5.253 E(VDW )=30.843 E(ELEC)=50.549 | | E(HARM)=0.000 E(CDIH)=5.155 E(NCS )=0.000 E(NOE )=6.912 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1300 steps ----------------------------- | E(kin)+E(total)=-1902.073 E(kin)=6020.137 temperature=500.656 | | Etotal =-7922.210 grad(E)=35.367 E(BOND)=1903.169 E(ANGL)=1707.619 | | E(DIHE)=1371.341 E(IMPR)=146.454 E(VDW )=388.108 E(ELEC)=-13503.940 | | E(HARM)=0.000 E(CDIH)=12.328 E(NCS )=0.000 E(NOE )=52.710 | | 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 1300 steps ----------------------- | E(kin)+E(total)=427.450 E(kin)=46.192 temperature=3.842 | | Etotal =422.515 grad(E)=0.724 E(BOND)=73.904 E(ANGL)=38.323 | | E(DIHE)=66.468 E(IMPR)=11.156 E(VDW )=92.291 E(ELEC)=290.666 | | E(HARM)=0.000 E(CDIH)=4.035 E(NCS )=0.000 E(NOE )=9.057 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 487338 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 487344 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 487265 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 487120 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 486826 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1350 at 5.40000 ps -------------------------------- | E(kin)+E(total)=-2297.623 E(kin)=5977.006 temperature=497.069 | | Etotal =-8274.628 grad(E)=34.947 E(BOND)=1885.552 E(ANGL)=1687.516 | | E(DIHE)=1322.188 E(IMPR)=155.359 E(VDW )=304.165 E(ELEC)=-13686.752 | | E(HARM)=0.000 E(CDIH)=4.366 E(NCS )=0.000 E(NOE )=52.978 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2288.865 E(kin)=6006.033 temperature=499.483 | | Etotal =-8294.898 grad(E)=35.052 E(BOND)=1875.265 E(ANGL)=1668.834 | | E(DIHE)=1314.187 E(IMPR)=149.414 E(VDW )=299.774 E(ELEC)=-13667.017 | | E(HARM)=0.000 E(CDIH)=13.893 E(NCS )=0.000 E(NOE )=50.753 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=32.585 E(kin)=53.452 temperature=4.445 | | Etotal =57.863 grad(E)=0.439 E(BOND)=38.549 E(ANGL)=32.709 | | E(DIHE)=6.839 E(IMPR)=4.686 E(VDW )=20.115 E(ELEC)=35.191 | | E(HARM)=0.000 E(CDIH)=4.400 E(NCS )=0.000 E(NOE )=8.954 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1350 steps ----------------------------- | E(kin)+E(total)=-1916.399 E(kin)=6019.615 temperature=500.613 | | Etotal =-7936.014 grad(E)=35.355 E(BOND)=1902.136 E(ANGL)=1706.183 | | E(DIHE)=1369.224 E(IMPR)=146.564 E(VDW )=384.836 E(ELEC)=-13509.980 | | E(HARM)=0.000 E(CDIH)=12.386 E(NCS )=0.000 E(NOE )=52.638 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1350 steps ----------------------- | E(kin)+E(total)=425.819 E(kin)=46.558 temperature=3.872 | | Etotal =420.695 grad(E)=0.718 E(BOND)=73.092 E(ANGL)=38.827 | | E(DIHE)=66.126 E(IMPR)=10.998 E(VDW )=92.171 E(ELEC)=286.970 | | E(HARM)=0.000 E(CDIH)=4.060 E(NCS )=0.000 E(NOE )=9.061 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 486634 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 486668 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 486746 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 486856 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 486886 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1400 at 5.60000 ps -------------------------------- | E(kin)+E(total)=-2259.219 E(kin)=6056.266 temperature=503.661 | | Etotal =-8315.484 grad(E)=35.029 E(BOND)=1895.040 E(ANGL)=1661.467 | | E(DIHE)=1334.751 E(IMPR)=140.724 E(VDW )=233.609 E(ELEC)=-13631.089 | | E(HARM)=0.000 E(CDIH)=8.513 E(NCS )=0.000 E(NOE )=41.500 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2272.196 E(kin)=6011.030 temperature=499.899 | | Etotal =-8283.226 grad(E)=35.049 E(BOND)=1867.717 E(ANGL)=1672.659 | | E(DIHE)=1333.205 E(IMPR)=142.365 E(VDW )=245.408 E(ELEC)=-13606.005 | | E(HARM)=0.000 E(CDIH)=14.151 E(NCS )=0.000 E(NOE )=47.275 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=16.520 E(kin)=48.990 temperature=4.074 | | Etotal =50.021 grad(E)=0.423 E(BOND)=45.436 E(ANGL)=25.503 | | E(DIHE)=4.957 E(IMPR)=5.781 E(VDW )=22.485 E(ELEC)=27.137 | | E(HARM)=0.000 E(CDIH)=4.539 E(NCS )=0.000 E(NOE )=5.297 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1400 steps ----------------------------- | E(kin)+E(total)=-1929.106 E(kin)=6019.308 temperature=500.587 | | Etotal =-7948.414 grad(E)=35.344 E(BOND)=1900.907 E(ANGL)=1704.986 | | E(DIHE)=1367.938 E(IMPR)=146.414 E(VDW )=379.857 E(ELEC)=-13513.409 | | E(HARM)=0.000 E(CDIH)=12.449 E(NCS )=0.000 E(NOE )=52.446 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1400 steps ----------------------- | E(kin)+E(total)=423.338 E(kin)=46.674 temperature=3.882 | | Etotal =418.216 grad(E)=0.712 E(BOND)=72.568 E(ANGL)=38.931 | | E(DIHE)=65.284 E(IMPR)=10.883 E(VDW )=94.232 E(ELEC)=282.408 | | E(HARM)=0.000 E(CDIH)=4.091 E(NCS )=0.000 E(NOE )=9.009 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 486590 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 486457 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 486241 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 486069 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1450 at 5.80000 ps -------------------------------- | E(kin)+E(total)=-2227.731 E(kin)=5974.097 temperature=496.827 | | Etotal =-8201.828 grad(E)=35.417 E(BOND)=1913.801 E(ANGL)=1717.226 | | E(DIHE)=1357.129 E(IMPR)=146.143 E(VDW )=302.148 E(ELEC)=-13709.411 | | E(HARM)=0.000 E(CDIH)=16.784 E(NCS )=0.000 E(NOE )=54.353 | | 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)=-2215.186 E(kin)=6005.737 temperature=499.459 | | Etotal =-8220.924 grad(E)=35.211 E(BOND)=1875.343 E(ANGL)=1702.203 | | E(DIHE)=1345.150 E(IMPR)=142.586 E(VDW )=278.055 E(ELEC)=-13632.554 | | E(HARM)=0.000 E(CDIH)=13.230 E(NCS )=0.000 E(NOE )=55.065 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=33.299 E(kin)=30.999 temperature=2.578 | | Etotal =38.119 grad(E)=0.196 E(BOND)=26.099 E(ANGL)=24.581 | | E(DIHE)=7.167 E(IMPR)=4.323 E(VDW )=38.091 E(ELEC)=34.075 | | E(HARM)=0.000 E(CDIH)=4.596 E(NCS )=0.000 E(NOE )=6.878 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1450 steps ----------------------------- | E(kin)+E(total)=-1938.970 E(kin)=6018.840 temperature=500.548 | | Etotal =-7957.811 grad(E)=35.340 E(BOND)=1900.025 E(ANGL)=1704.890 | | E(DIHE)=1367.152 E(IMPR)=146.282 E(VDW )=376.346 E(ELEC)=-13517.518 | | E(HARM)=0.000 E(CDIH)=12.476 E(NCS )=0.000 E(NOE )=52.536 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1450 steps ----------------------- | E(kin)+E(total)=419.284 E(kin)=46.288 temperature=3.850 | | Etotal =414.000 grad(E)=0.701 E(BOND)=71.622 E(ANGL)=38.529 | | E(DIHE)=64.297 E(IMPR)=10.747 E(VDW )=94.702 E(ELEC)=278.419 | | E(HARM)=0.000 E(CDIH)=4.112 E(NCS )=0.000 E(NOE )=8.957 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 486018 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 485931 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 485770 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 485885 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1500 at 6.00000 ps -------------------------------- | E(kin)+E(total)=-2231.972 E(kin)=5950.651 temperature=494.878 | | Etotal =-8182.624 grad(E)=35.212 E(BOND)=1926.556 E(ANGL)=1650.801 | | E(DIHE)=1351.551 E(IMPR)=163.085 E(VDW )=245.278 E(ELEC)=-13586.044 | | E(HARM)=0.000 E(CDIH)=15.461 E(NCS )=0.000 E(NOE )=50.688 | | 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)=-2223.077 E(kin)=6012.262 temperature=500.001 | | Etotal =-8235.339 grad(E)=35.235 E(BOND)=1874.340 E(ANGL)=1664.535 | | E(DIHE)=1338.831 E(IMPR)=149.107 E(VDW )=254.350 E(ELEC)=-13584.439 | | E(HARM)=0.000 E(CDIH)=15.109 E(NCS )=0.000 E(NOE )=52.827 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=26.559 E(kin)=41.639 temperature=3.463 | | Etotal =45.211 grad(E)=0.186 E(BOND)=32.272 E(ANGL)=32.163 | | E(DIHE)=8.425 E(IMPR)=8.595 E(VDW )=39.481 E(ELEC)=37.094 | | E(HARM)=0.000 E(CDIH)=3.335 E(NCS )=0.000 E(NOE )=9.085 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1500 steps ----------------------------- | E(kin)+E(total)=-1948.441 E(kin)=6018.621 temperature=500.530 | | Etotal =-7967.062 grad(E)=35.336 E(BOND)=1899.169 E(ANGL)=1703.545 | | E(DIHE)=1366.208 E(IMPR)=146.376 E(VDW )=372.280 E(ELEC)=-13519.749 | | E(HARM)=0.000 E(CDIH)=12.563 E(NCS )=0.000 E(NOE )=52.546 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1500 steps ----------------------- | E(kin)+E(total)=415.407 E(kin)=46.156 temperature=3.839 | | Etotal =410.162 grad(E)=0.690 E(BOND)=70.815 E(ANGL)=39.012 | | E(DIHE)=63.439 E(IMPR)=10.694 E(VDW )=95.922 E(ELEC)=274.086 | | E(HARM)=0.000 E(CDIH)=4.115 E(NCS )=0.000 E(NOE )=8.961 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 485878 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 485804 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 485578 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 485607 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 485545 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1550 at 6.20000 ps -------------------------------- | E(kin)+E(total)=-2211.330 E(kin)=6071.214 temperature=504.904 | | Etotal =-8282.545 grad(E)=34.972 E(BOND)=1893.951 E(ANGL)=1688.126 | | E(DIHE)=1325.329 E(IMPR)=156.229 E(VDW )=192.045 E(ELEC)=-13618.930 | | E(HARM)=0.000 E(CDIH)=8.818 E(NCS )=0.000 E(NOE )=71.886 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2211.732 E(kin)=6012.043 temperature=499.983 | | Etotal =-8223.775 grad(E)=35.234 E(BOND)=1874.095 E(ANGL)=1713.567 | | E(DIHE)=1324.961 E(IMPR)=156.450 E(VDW )=217.849 E(ELEC)=-13575.448 | | E(HARM)=0.000 E(CDIH)=13.044 E(NCS )=0.000 E(NOE )=51.707 | | 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 50 steps ----------------------- | E(kin)+E(total)=12.367 E(kin)=37.087 temperature=3.084 | | Etotal =38.194 grad(E)=0.328 E(BOND)=34.008 E(ANGL)=53.067 | | E(DIHE)=15.230 E(IMPR)=3.760 E(VDW )=45.237 E(ELEC)=43.408 | | E(HARM)=0.000 E(CDIH)=4.611 E(NCS )=0.000 E(NOE )=9.596 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1550 steps ----------------------------- | E(kin)+E(total)=-1956.934 E(kin)=6018.409 temperature=500.513 | | Etotal =-7975.343 grad(E)=35.333 E(BOND)=1898.360 E(ANGL)=1703.868 | | E(DIHE)=1364.878 E(IMPR)=146.701 E(VDW )=367.298 E(ELEC)=-13521.545 | | E(HARM)=0.000 E(CDIH)=12.579 E(NCS )=0.000 E(NOE )=52.519 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1550 steps ----------------------- | E(kin)+E(total)=411.297 E(kin)=45.906 temperature=3.818 | | Etotal =406.092 grad(E)=0.682 E(BOND)=70.071 E(ANGL)=39.583 | | E(DIHE)=62.891 E(IMPR)=10.691 E(VDW )=98.564 E(ELEC)=269.921 | | E(HARM)=0.000 E(CDIH)=4.133 E(NCS )=0.000 E(NOE )=8.983 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 485563 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 485646 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 485641 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 485618 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1600 at 6.40000 ps -------------------------------- | E(kin)+E(total)=-2158.843 E(kin)=6088.637 temperature=506.353 | | Etotal =-8247.480 grad(E)=34.996 E(BOND)=1820.960 E(ANGL)=1674.591 | | E(DIHE)=1328.768 E(IMPR)=147.476 E(VDW )=253.684 E(ELEC)=-13535.923 | | E(HARM)=0.000 E(CDIH)=10.646 E(NCS )=0.000 E(NOE )=52.320 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2223.460 E(kin)=6006.692 temperature=499.538 | | Etotal =-8230.152 grad(E)=35.273 E(BOND)=1879.393 E(ANGL)=1698.084 | | E(DIHE)=1319.789 E(IMPR)=151.978 E(VDW )=227.995 E(ELEC)=-13580.423 | | E(HARM)=0.000 E(CDIH)=12.714 E(NCS )=0.000 E(NOE )=60.319 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=37.052 E(kin)=49.001 temperature=4.075 | | Etotal =61.263 grad(E)=0.345 E(BOND)=40.031 E(ANGL)=40.238 | | E(DIHE)=6.212 E(IMPR)=5.170 E(VDW )=19.085 E(ELEC)=45.975 | | E(HARM)=0.000 E(CDIH)=5.197 E(NCS )=0.000 E(NOE )=7.337 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 1600 steps ----------------------------- | E(kin)+E(total)=-1965.263 E(kin)=6018.043 temperature=500.482 | | Etotal =-7983.306 grad(E)=35.331 E(BOND)=1897.767 E(ANGL)=1703.687 | | E(DIHE)=1363.469 E(IMPR)=146.866 E(VDW )=362.945 E(ELEC)=-13523.385 | | E(HARM)=0.000 E(CDIH)=12.583 E(NCS )=0.000 E(NOE )=52.763 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1600 steps ----------------------- | E(kin)+E(total)=407.520 E(kin)=46.051 temperature=3.830 | | Etotal =402.293 grad(E)=0.674 E(BOND)=69.408 E(ANGL)=39.616 | | E(DIHE)=62.405 E(IMPR)=10.602 E(VDW )=100.050 E(ELEC)=265.992 | | E(HARM)=0.000 E(CDIH)=4.171 E(NCS )=0.000 E(NOE )=9.039 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 485449 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 485564 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 485489 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 485511 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1650 at 6.60000 ps -------------------------------- | E(kin)+E(total)=-2198.955 E(kin)=6078.405 temperature=505.502 | | Etotal =-8277.360 grad(E)=35.411 E(BOND)=1837.696 E(ANGL)=1700.068 | | E(DIHE)=1322.267 E(IMPR)=144.629 E(VDW )=231.526 E(ELEC)=-13566.622 | | E(HARM)=0.000 E(CDIH)=13.763 E(NCS )=0.000 E(NOE )=39.312 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2193.768 E(kin)=6018.441 temperature=500.515 | | Etotal =-8212.209 grad(E)=35.368 E(BOND)=1890.557 E(ANGL)=1715.698 | | E(DIHE)=1326.158 E(IMPR)=148.400 E(VDW )=256.353 E(ELEC)=-13606.251 | | E(HARM)=0.000 E(CDIH)=10.655 E(NCS )=0.000 E(NOE )=46.221 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=28.628 E(kin)=40.625 temperature=3.378 | | Etotal =46.739 grad(E)=0.236 E(BOND)=32.759 E(ANGL)=31.181 | | E(DIHE)=5.994 E(IMPR)=3.304 E(VDW )=21.524 E(ELEC)=46.525 | | E(HARM)=0.000 E(CDIH)=2.289 E(NCS )=0.000 E(NOE )=8.290 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 1650 steps ----------------------------- | E(kin)+E(total)=-1972.187 E(kin)=6018.055 temperature=500.483 | | Etotal =-7990.242 grad(E)=35.332 E(BOND)=1897.549 E(ANGL)=1704.051 | | E(DIHE)=1362.338 E(IMPR)=146.912 E(VDW )=359.715 E(ELEC)=-13525.896 | | E(HARM)=0.000 E(CDIH)=12.525 E(NCS )=0.000 E(NOE )=52.564 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1650 steps ----------------------- | E(kin)+E(total)=403.236 E(kin)=45.896 temperature=3.817 | | Etotal =398.173 grad(E)=0.665 E(BOND)=68.597 E(ANGL)=39.441 | | E(DIHE)=61.793 E(IMPR)=10.459 E(VDW )=100.273 E(ELEC)=262.441 | | E(HARM)=0.000 E(CDIH)=4.139 E(NCS )=0.000 E(NOE )=9.087 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 485585 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 485330 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 485456 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 485488 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 485449 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1700 at 6.80000 ps -------------------------------- | E(kin)+E(total)=-2220.997 E(kin)=6041.526 temperature=502.435 | | Etotal =-8262.523 grad(E)=35.299 E(BOND)=1852.191 E(ANGL)=1667.758 | | E(DIHE)=1308.544 E(IMPR)=143.749 E(VDW )=225.981 E(ELEC)=-13503.473 | | E(HARM)=0.000 E(CDIH)=8.497 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2242.228 E(kin)=6012.891 temperature=500.054 | | Etotal =-8255.118 grad(E)=35.289 E(BOND)=1885.614 E(ANGL)=1671.415 | | E(DIHE)=1310.754 E(IMPR)=148.833 E(VDW )=256.923 E(ELEC)=-13589.090 | | E(HARM)=0.000 E(CDIH)=12.782 E(NCS )=0.000 E(NOE )=47.650 | | 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)=15.766 E(kin)=40.872 temperature=3.399 | | Etotal =39.144 grad(E)=0.182 E(BOND)=26.795 E(ANGL)=29.574 | | E(DIHE)=11.198 E(IMPR)=4.105 E(VDW )=32.629 E(ELEC)=24.895 | | E(HARM)=0.000 E(CDIH)=3.515 E(NCS )=0.000 E(NOE )=6.794 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1700 steps ----------------------------- | E(kin)+E(total)=-1980.130 E(kin)=6017.903 temperature=500.470 | | Etotal =-7998.033 grad(E)=35.331 E(BOND)=1897.198 E(ANGL)=1703.091 | | E(DIHE)=1360.821 E(IMPR)=146.969 E(VDW )=356.692 E(ELEC)=-13527.755 | | E(HARM)=0.000 E(CDIH)=12.532 E(NCS )=0.000 E(NOE )=52.420 | | 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 1700 steps ----------------------- | E(kin)+E(total)=399.882 E(kin)=45.765 temperature=3.806 | | Etotal =394.875 grad(E)=0.656 E(BOND)=67.767 E(ANGL)=39.572 | | E(DIHE)=61.528 E(IMPR)=10.334 E(VDW )=100.458 E(ELEC)=258.808 | | E(HARM)=0.000 E(CDIH)=4.123 E(NCS )=0.000 E(NOE )=9.066 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 485395 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 485367 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 485120 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 485187 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1750 at 7.00000 ps -------------------------------- | E(kin)+E(total)=-2170.971 E(kin)=6024.440 temperature=501.014 | | Etotal =-8195.411 grad(E)=35.232 E(BOND)=1844.064 E(ANGL)=1714.417 | | E(DIHE)=1326.110 E(IMPR)=150.664 E(VDW )=238.515 E(ELEC)=-13528.339 | | E(HARM)=0.000 E(CDIH)=9.620 E(NCS )=0.000 E(NOE )=49.537 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2241.898 E(kin)=6006.101 temperature=499.489 | | Etotal =-8247.999 grad(E)=35.244 E(BOND)=1880.408 E(ANGL)=1661.559 | | E(DIHE)=1309.929 E(IMPR)=152.013 E(VDW )=221.699 E(ELEC)=-13533.675 | | E(HARM)=0.000 E(CDIH)=10.159 E(NCS )=0.000 E(NOE )=49.910 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=35.175 E(kin)=41.793 temperature=3.476 | | Etotal =56.429 grad(E)=0.223 E(BOND)=35.799 E(ANGL)=48.512 | | E(DIHE)=6.782 E(IMPR)=4.910 E(VDW )=21.254 E(ELEC)=29.656 | | E(HARM)=0.000 E(CDIH)=3.701 E(NCS )=0.000 E(NOE )=6.679 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1750 steps ----------------------------- | E(kin)+E(total)=-1987.609 E(kin)=6017.566 temperature=500.442 | | Etotal =-8005.175 grad(E)=35.329 E(BOND)=1896.718 E(ANGL)=1701.905 | | E(DIHE)=1359.367 E(IMPR)=147.113 E(VDW )=352.835 E(ELEC)=-13527.924 | | E(HARM)=0.000 E(CDIH)=12.464 E(NCS )=0.000 E(NOE )=52.348 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1750 steps ----------------------- | E(kin)+E(total)=396.578 E(kin)=45.698 temperature=3.800 | | Etotal =391.531 grad(E)=0.648 E(BOND)=67.123 E(ANGL)=40.452 | | E(DIHE)=61.244 E(IMPR)=10.253 E(VDW )=101.598 E(ELEC)=255.135 | | E(HARM)=0.000 E(CDIH)=4.130 E(NCS )=0.000 E(NOE )=9.016 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 485250 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 485230 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 485282 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 485152 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 485293 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1800 at 7.20000 ps -------------------------------- | E(kin)+E(total)=-2181.291 E(kin)=5980.875 temperature=497.391 | | Etotal =-8162.166 grad(E)=35.787 E(BOND)=1915.944 E(ANGL)=1729.178 | | E(DIHE)=1323.320 E(IMPR)=143.457 E(VDW )=271.367 E(ELEC)=-13621.492 | | E(HARM)=0.000 E(CDIH)=6.333 E(NCS )=0.000 E(NOE )=69.727 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2191.348 E(kin)=6013.689 temperature=500.120 | | Etotal =-8205.037 grad(E)=35.323 E(BOND)=1882.073 E(ANGL)=1711.631 | | E(DIHE)=1334.491 E(IMPR)=150.749 E(VDW )=246.646 E(ELEC)=-13594.664 | | E(HARM)=0.000 E(CDIH)=10.255 E(NCS )=0.000 E(NOE )=53.783 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=27.486 E(kin)=40.798 temperature=3.393 | | Etotal =45.400 grad(E)=0.223 E(BOND)=31.842 E(ANGL)=28.181 | | E(DIHE)=10.338 E(IMPR)=2.981 E(VDW )=16.056 E(ELEC)=32.992 | | E(HARM)=0.000 E(CDIH)=3.585 E(NCS )=0.000 E(NOE )=4.894 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 1800 steps ----------------------------- | E(kin)+E(total)=-1993.268 E(kin)=6017.458 temperature=500.433 | | Etotal =-8010.726 grad(E)=35.328 E(BOND)=1896.311 E(ANGL)=1702.175 | | E(DIHE)=1358.676 E(IMPR)=147.214 E(VDW )=349.885 E(ELEC)=-13529.778 | | E(HARM)=0.000 E(CDIH)=12.403 E(NCS )=0.000 E(NOE )=52.388 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1800 steps ----------------------- | E(kin)+E(total)=392.489 E(kin)=45.574 temperature=3.790 | | Etotal =387.523 grad(E)=0.640 E(BOND)=66.440 E(ANGL)=40.193 | | E(DIHE)=60.550 E(IMPR)=10.140 E(VDW )=101.721 E(ELEC)=251.866 | | E(HARM)=0.000 E(CDIH)=4.132 E(NCS )=0.000 E(NOE )=8.930 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 485258 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 485408 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 485589 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 485802 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1850 at 7.40000 ps -------------------------------- | E(kin)+E(total)=-2293.344 E(kin)=5980.549 temperature=497.364 | | Etotal =-8273.893 grad(E)=35.323 E(BOND)=1880.868 E(ANGL)=1671.469 | | E(DIHE)=1319.351 E(IMPR)=152.677 E(VDW )=174.897 E(ELEC)=-13542.601 | | E(HARM)=0.000 E(CDIH)=17.762 E(NCS )=0.000 E(NOE )=51.684 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2240.207 E(kin)=6025.127 temperature=501.071 | | Etotal =-8265.334 grad(E)=35.243 E(BOND)=1880.164 E(ANGL)=1688.995 | | E(DIHE)=1322.009 E(IMPR)=150.745 E(VDW )=229.868 E(ELEC)=-13602.271 | | E(HARM)=0.000 E(CDIH)=10.256 E(NCS )=0.000 E(NOE )=54.899 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=33.142 E(kin)=36.413 temperature=3.028 | | Etotal =46.591 grad(E)=0.311 E(BOND)=31.712 E(ANGL)=29.784 | | E(DIHE)=8.000 E(IMPR)=3.270 E(VDW )=36.702 E(ELEC)=42.486 | | E(HARM)=0.000 E(CDIH)=3.633 E(NCS )=0.000 E(NOE )=8.128 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1850 steps ----------------------------- | E(kin)+E(total)=-1999.942 E(kin)=6017.665 temperature=500.451 | | Etotal =-8017.608 grad(E)=35.326 E(BOND)=1895.875 E(ANGL)=1701.819 | | E(DIHE)=1357.685 E(IMPR)=147.309 E(VDW )=346.641 E(ELEC)=-13531.737 | | E(HARM)=0.000 E(CDIH)=12.345 E(NCS )=0.000 E(NOE )=52.456 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1850 steps ----------------------- | E(kin)+E(total)=389.252 E(kin)=45.368 temperature=3.773 | | Etotal =384.550 grad(E)=0.633 E(BOND)=65.796 E(ANGL)=40.005 | | E(DIHE)=60.036 E(IMPR)=10.032 E(VDW )=102.385 E(ELEC)=248.815 | | E(HARM)=0.000 E(CDIH)=4.134 E(NCS )=0.000 E(NOE )=8.919 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 485702 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 485849 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 486135 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 486155 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 486262 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1900 at 7.60000 ps -------------------------------- | E(kin)+E(total)=-2241.872 E(kin)=5982.619 temperature=497.536 | | Etotal =-8224.491 grad(E)=35.779 E(BOND)=1914.975 E(ANGL)=1715.253 | | E(DIHE)=1333.457 E(IMPR)=147.457 E(VDW )=247.926 E(ELEC)=-13647.794 | | E(HARM)=0.000 E(CDIH)=8.397 E(NCS )=0.000 E(NOE )=55.838 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2215.307 E(kin)=6007.338 temperature=499.592 | | Etotal =-8222.645 grad(E)=35.307 E(BOND)=1877.981 E(ANGL)=1694.992 | | E(DIHE)=1339.143 E(IMPR)=153.438 E(VDW )=279.680 E(ELEC)=-13631.578 | | E(HARM)=0.000 E(CDIH)=12.759 E(NCS )=0.000 E(NOE )=50.940 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=36.955 E(kin)=40.897 temperature=3.401 | | Etotal =48.034 grad(E)=0.321 E(BOND)=34.413 E(ANGL)=27.264 | | E(DIHE)=8.699 E(IMPR)=5.842 E(VDW )=51.165 E(ELEC)=62.671 | | E(HARM)=0.000 E(CDIH)=2.860 E(NCS )=0.000 E(NOE )=5.947 | | 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 1900 steps ----------------------------- | E(kin)+E(total)=-2005.610 E(kin)=6017.394 temperature=500.428 | | Etotal =-8023.003 grad(E)=35.326 E(BOND)=1895.404 E(ANGL)=1701.639 | | E(DIHE)=1357.197 E(IMPR)=147.471 E(VDW )=344.879 E(ELEC)=-13534.365 | | E(HARM)=0.000 E(CDIH)=12.356 E(NCS )=0.000 E(NOE )=52.416 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1900 steps ----------------------- | E(kin)+E(total)=385.687 E(kin)=45.286 temperature=3.766 | | Etotal =380.953 grad(E)=0.627 E(BOND)=65.227 E(ANGL)=39.737 | | E(DIHE)=59.331 E(IMPR)=9.993 E(VDW )=101.934 E(ELEC)=246.249 | | E(HARM)=0.000 E(CDIH)=4.106 E(NCS )=0.000 E(NOE )=8.857 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 486335 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 486436 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 486440 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 486677 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1950 at 7.80000 ps -------------------------------- | E(kin)+E(total)=-2325.026 E(kin)=6069.565 temperature=504.767 | | Etotal =-8394.591 grad(E)=34.490 E(BOND)=1835.579 E(ANGL)=1608.946 | | E(DIHE)=1337.640 E(IMPR)=145.356 E(VDW )=256.068 E(ELEC)=-13633.413 | | E(HARM)=0.000 E(CDIH)=14.178 E(NCS )=0.000 E(NOE )=41.053 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2288.385 E(kin)=6021.947 temperature=500.807 | | Etotal =-8310.332 grad(E)=35.264 E(BOND)=1874.662 E(ANGL)=1687.287 | | E(DIHE)=1319.360 E(IMPR)=142.985 E(VDW )=222.098 E(ELEC)=-13623.310 | | E(HARM)=0.000 E(CDIH)=13.643 E(NCS )=0.000 E(NOE )=52.944 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=23.774 E(kin)=44.536 temperature=3.704 | | Etotal =46.574 grad(E)=0.313 E(BOND)=42.450 E(ANGL)=46.658 | | E(DIHE)=7.707 E(IMPR)=5.208 E(VDW )=25.435 E(ELEC)=26.875 | | E(HARM)=0.000 E(CDIH)=4.149 E(NCS )=0.000 E(NOE )=6.926 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 1950 steps ----------------------------- | E(kin)+E(total)=-2012.860 E(kin)=6017.510 temperature=500.438 | | Etotal =-8030.371 grad(E)=35.324 E(BOND)=1894.872 E(ANGL)=1701.271 | | E(DIHE)=1356.227 E(IMPR)=147.356 E(VDW )=341.731 E(ELEC)=-13536.645 | | E(HARM)=0.000 E(CDIH)=12.389 E(NCS )=0.000 E(NOE )=52.430 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1950 steps ----------------------- | E(kin)+E(total)=383.344 E(kin)=45.272 temperature=3.765 | | Etotal =378.843 grad(E)=0.621 E(BOND)=64.826 E(ANGL)=39.994 | | E(DIHE)=58.883 E(IMPR)=9.925 E(VDW )=102.554 E(ELEC)=243.515 | | E(HARM)=0.000 E(CDIH)=4.112 E(NCS )=0.000 E(NOE )=8.813 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 486684 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 486981 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 487017 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 487157 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 487305 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 2000 at 8.00000 ps -------------------------------- | E(kin)+E(total)=-2281.922 E(kin)=6050.961 temperature=503.220 | | Etotal =-8332.883 grad(E)=34.644 E(BOND)=1831.242 E(ANGL)=1651.591 | | E(DIHE)=1321.351 E(IMPR)=131.455 E(VDW )=303.108 E(ELEC)=-13637.117 | | E(HARM)=0.000 E(CDIH)=12.427 E(NCS )=0.000 E(NOE )=53.059 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2282.963 E(kin)=6007.279 temperature=499.587 | | Etotal =-8290.242 grad(E)=35.223 E(BOND)=1877.553 E(ANGL)=1675.648 | | E(DIHE)=1327.874 E(IMPR)=149.988 E(VDW )=309.472 E(ELEC)=-13691.045 | | E(HARM)=0.000 E(CDIH)=11.006 E(NCS )=0.000 E(NOE )=49.263 | | 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)=23.137 E(kin)=59.396 temperature=4.940 | | Etotal =62.435 grad(E)=0.615 E(BOND)=38.966 E(ANGL)=38.429 | | E(DIHE)=6.365 E(IMPR)=8.042 E(VDW )=30.936 E(ELEC)=36.449 | | E(HARM)=0.000 E(CDIH)=3.810 E(NCS )=0.000 E(NOE )=5.754 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 2000 steps ----------------------------- | E(kin)+E(total)=-2019.613 E(kin)=6017.255 temperature=500.417 | | Etotal =-8036.867 grad(E)=35.321 E(BOND)=1894.439 E(ANGL)=1700.630 | | E(DIHE)=1355.518 E(IMPR)=147.421 E(VDW )=340.924 E(ELEC)=-13540.505 | | E(HARM)=0.000 E(CDIH)=12.354 E(NCS )=0.000 E(NOE )=52.350 | | 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 2000 steps ----------------------- | E(kin)+E(total)=380.881 E(kin)=45.707 temperature=3.801 | | Etotal =376.401 grad(E)=0.621 E(BOND)=64.363 E(ANGL)=40.155 | | E(DIHE)=58.320 E(IMPR)=9.890 E(VDW )=101.507 E(ELEC)=241.726 | | E(HARM)=0.000 E(CDIH)=4.111 E(NCS )=0.000 E(NOE )=8.763 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 1.24516 22.35031 -5.66086 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: 4034 atoms have been selected out of 4034 SELRPN: 4034 atoms have been selected out of 4034 CONS> interaction ( resname ANI) ( resname ANI) weights * 1 end SELRPN: 0 atoms have been selected out of 4034 SELRPN: 0 atoms have been selected out of 4034 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 4034 SELRPN: 695 atoms have been selected out of 4034 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 4034 SELRPN: 695 atoms have been selected out of 4034 SELRPN: 695 atoms have been selected out of 4034 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4034 atoms have been selected out of 4034 SELRPN: 4034 atoms have been selected out of 4034 SELRPN: 4034 atoms have been selected out of 4034 SELRPN: 4034 atoms have been selected out of 4034 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 4034 SELRPN: 7 atoms have been selected out of 4034 SELRPN: 7 atoms have been selected out of 4034 SELRPN: 7 atoms have been selected out of 4034 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 4034 SELRPN: 8 atoms have been selected out of 4034 SELRPN: 8 atoms have been selected out of 4034 SELRPN: 8 atoms have been selected out of 4034 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 4034 SELRPN: 10 atoms have been selected out of 4034 SELRPN: 10 atoms have been selected out of 4034 SELRPN: 10 atoms have been selected out of 4034 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 4034 SELRPN: 3 atoms have been selected out of 4034 SELRPN: 3 atoms have been selected out of 4034 SELRPN: 3 atoms have been selected out of 4034 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 81 atoms have been selected out of 4034 SELRPN: 90 atoms have been selected out of 4034 SELRPN: 90 atoms have been selected out of 4034 SELRPN: 81 atoms have been selected out of 4034 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 89 atoms have been selected out of 4034 SELRPN: 90 atoms have been selected out of 4034 SELRPN: 90 atoms have been selected out of 4034 SELRPN: 90 atoms have been selected out of 4034 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 87 atoms have been selected out of 4034 SELRPN: 90 atoms have been selected out of 4034 SELRPN: 90 atoms have been selected out of 4034 SELRPN: 90 atoms have been selected out of 4034 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 90 atoms have been selected out of 4034 SELRPN: 90 atoms have been selected out of 4034 SELRPN: 90 atoms have been selected out of 4034 SELRPN: 90 atoms have been selected out of 4034 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 21 atoms have been selected out of 4034 SELRPN: 90 atoms have been selected out of 4034 SELRPN: 90 atoms have been selected out of 4034 SELRPN: 90 atoms have been selected out of 4034 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4034 atoms have been selected out of 4034 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4034 atoms have been selected out of 4034 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4034 atoms have been selected out of 4034 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= 12102 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 1.24516 22.35031 -5.66086 velocity [A/ps] : -0.09508 0.02510 -0.04677 ang. mom. [amu A/ps] : 211387.21894-128483.87245 203773.52290 kin. ener. [Kcal/mol] : 2.85795 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 1.24516 22.35031 -5.66086 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 10401 exclusions, 3543 interactions(1-4) and 6858 GB exclusions NBONDS: found 487338 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)=-1372.052 E(kin)=6013.866 temperature=500.135 | | Etotal =-7385.919 grad(E)=34.173 E(BOND)=1796.878 E(ANGL)=1699.438 | | E(DIHE)=2202.252 E(IMPR)=184.037 E(VDW )=303.108 E(ELEC)=-13637.117 | | E(HARM)=0.000 E(CDIH)=12.427 E(NCS )=0.000 E(NOE )=53.059 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 487583 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 487657 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 487942 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 487909 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-1355.055 E(kin)=5994.348 temperature=498.512 | | Etotal =-7349.403 grad(E)=35.131 E(BOND)=1968.954 E(ANGL)=1678.144 | | E(DIHE)=2057.224 E(IMPR)=195.520 E(VDW )=178.497 E(ELEC)=-13495.809 | | E(HARM)=0.000 E(CDIH)=10.746 E(NCS )=0.000 E(NOE )=57.321 | | 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)=-1339.779 E(kin)=6011.500 temperature=499.938 | | Etotal =-7351.280 grad(E)=35.152 E(BOND)=1912.694 E(ANGL)=1729.491 | | E(DIHE)=2083.745 E(IMPR)=188.020 E(VDW )=266.383 E(ELEC)=-13596.935 | | E(HARM)=0.000 E(CDIH)=12.438 E(NCS )=0.000 E(NOE )=52.883 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=25.523 E(kin)=60.047 temperature=4.994 | | Etotal =63.489 grad(E)=0.488 E(BOND)=39.656 E(ANGL)=42.023 | | E(DIHE)=33.695 E(IMPR)=7.968 E(VDW )=46.132 E(ELEC)=62.875 | | E(HARM)=0.000 E(CDIH)=3.724 E(NCS )=0.000 E(NOE )=2.862 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 488008 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 488248 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 488549 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 488455 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-1393.002 E(kin)=6144.169 temperature=510.971 | | Etotal =-7537.172 grad(E)=34.506 E(BOND)=1840.883 E(ANGL)=1657.715 | | E(DIHE)=2061.871 E(IMPR)=186.344 E(VDW )=183.923 E(ELEC)=-13545.839 | | E(HARM)=0.000 E(CDIH)=11.991 E(NCS )=0.000 E(NOE )=65.942 | | 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)=-1361.057 E(kin)=6020.211 temperature=500.662 | | Etotal =-7381.268 grad(E)=35.190 E(BOND)=1904.751 E(ANGL)=1707.481 | | E(DIHE)=2053.988 E(IMPR)=181.694 E(VDW )=193.631 E(ELEC)=-13494.844 | | E(HARM)=0.000 E(CDIH)=14.782 E(NCS )=0.000 E(NOE )=57.248 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=12.868 E(kin)=41.124 temperature=3.420 | | Etotal =44.217 grad(E)=0.267 E(BOND)=41.878 E(ANGL)=37.670 | | E(DIHE)=9.596 E(IMPR)=5.585 E(VDW )=33.497 E(ELEC)=36.978 | | E(HARM)=0.000 E(CDIH)=4.728 E(NCS )=0.000 E(NOE )=6.467 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-1350.418 E(kin)=6015.856 temperature=500.300 | | Etotal =-7366.274 grad(E)=35.171 E(BOND)=1908.723 E(ANGL)=1718.486 | | E(DIHE)=2068.867 E(IMPR)=184.857 E(VDW )=230.007 E(ELEC)=-13545.889 | | E(HARM)=0.000 E(CDIH)=13.610 E(NCS )=0.000 E(NOE )=55.065 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=22.841 E(kin)=51.646 temperature=4.295 | | Etotal =56.726 grad(E)=0.394 E(BOND)=40.975 E(ANGL)=41.396 | | E(DIHE)=28.898 E(IMPR)=7.573 E(VDW )=54.299 E(ELEC)=72.567 | | E(HARM)=0.000 E(CDIH)=4.414 E(NCS )=0.000 E(NOE )=5.456 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 488508 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 488842 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 488925 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 489002 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 489133 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-1431.327 E(kin)=5952.725 temperature=495.050 | | Etotal =-7384.052 grad(E)=35.366 E(BOND)=1933.995 E(ANGL)=1742.929 | | E(DIHE)=2033.462 E(IMPR)=181.526 E(VDW )=331.257 E(ELEC)=-13691.118 | | E(HARM)=0.000 E(CDIH)=13.031 E(NCS )=0.000 E(NOE )=70.866 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1399.771 E(kin)=6013.725 temperature=500.123 | | Etotal =-7413.496 grad(E)=35.138 E(BOND)=1904.021 E(ANGL)=1706.949 | | E(DIHE)=2042.555 E(IMPR)=184.568 E(VDW )=257.915 E(ELEC)=-13585.671 | | E(HARM)=0.000 E(CDIH)=12.601 E(NCS )=0.000 E(NOE )=63.568 | | 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 50 steps ----------------------- | E(kin)+E(total)=17.131 E(kin)=41.537 temperature=3.454 | | Etotal =44.101 grad(E)=0.341 E(BOND)=35.150 E(ANGL)=37.904 | | E(DIHE)=12.594 E(IMPR)=3.774 E(VDW )=60.485 E(ELEC)=60.305 | | E(HARM)=0.000 E(CDIH)=3.991 E(NCS )=0.000 E(NOE )=7.148 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-1366.869 E(kin)=6015.145 temperature=500.241 | | Etotal =-7382.014 grad(E)=35.160 E(BOND)=1907.156 E(ANGL)=1714.640 | | E(DIHE)=2060.096 E(IMPR)=184.760 E(VDW )=239.310 E(ELEC)=-13559.150 | | E(HARM)=0.000 E(CDIH)=13.274 E(NCS )=0.000 E(NOE )=57.899 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=31.415 E(kin)=48.522 temperature=4.035 | | Etotal =57.350 grad(E)=0.377 E(BOND)=39.193 E(ANGL)=40.631 | | E(DIHE)=27.630 E(IMPR)=6.557 E(VDW )=57.949 E(ELEC)=71.236 | | E(HARM)=0.000 E(CDIH)=4.304 E(NCS )=0.000 E(NOE )=7.276 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 489289 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 489458 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 489682 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 490009 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-1410.269 E(kin)=6022.555 temperature=500.857 | | Etotal =-7432.824 grad(E)=34.961 E(BOND)=1895.049 E(ANGL)=1642.189 | | E(DIHE)=2055.791 E(IMPR)=171.387 E(VDW )=237.925 E(ELEC)=-13509.484 | | E(HARM)=0.000 E(CDIH)=11.656 E(NCS )=0.000 E(NOE )=62.663 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1410.226 E(kin)=6010.776 temperature=499.878 | | Etotal =-7421.002 grad(E)=35.147 E(BOND)=1905.250 E(ANGL)=1697.086 | | E(DIHE)=2037.180 E(IMPR)=179.338 E(VDW )=261.439 E(ELEC)=-13579.125 | | E(HARM)=0.000 E(CDIH)=13.265 E(NCS )=0.000 E(NOE )=64.565 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=8.572 E(kin)=28.516 temperature=2.371 | | Etotal =28.219 grad(E)=0.232 E(BOND)=34.468 E(ANGL)=43.759 | | E(DIHE)=15.662 E(IMPR)=5.492 E(VDW )=67.163 E(ELEC)=90.393 | | E(HARM)=0.000 E(CDIH)=7.442 E(NCS )=0.000 E(NOE )=9.315 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-1377.708 E(kin)=6014.053 temperature=500.150 | | Etotal =-7391.761 grad(E)=35.157 E(BOND)=1906.679 E(ANGL)=1710.252 | | E(DIHE)=2054.367 E(IMPR)=183.405 E(VDW )=244.842 E(ELEC)=-13564.143 | | E(HARM)=0.000 E(CDIH)=13.272 E(NCS )=0.000 E(NOE )=59.566 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=33.332 E(kin)=44.414 temperature=3.694 | | Etotal =54.322 grad(E)=0.347 E(BOND)=38.075 E(ANGL)=42.127 | | E(DIHE)=27.063 E(IMPR)=6.731 E(VDW )=61.140 E(ELEC)=76.964 | | E(HARM)=0.000 E(CDIH)=5.267 E(NCS )=0.000 E(NOE )=8.351 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 1.24516 22.35031 -5.66086 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 4034 SELRPN: 695 atoms have been selected out of 4034 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 4034 SELRPN: 695 atoms have been selected out of 4034 SELRPN: 695 atoms have been selected out of 4034 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4034 atoms have been selected out of 4034 SELRPN: 4034 atoms have been selected out of 4034 SELRPN: 4034 atoms have been selected out of 4034 SELRPN: 4034 atoms have been selected out of 4034 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 4034 SELRPN: 7 atoms have been selected out of 4034 SELRPN: 7 atoms have been selected out of 4034 SELRPN: 7 atoms have been selected out of 4034 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 4034 SELRPN: 8 atoms have been selected out of 4034 SELRPN: 8 atoms have been selected out of 4034 SELRPN: 8 atoms have been selected out of 4034 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 4034 SELRPN: 10 atoms have been selected out of 4034 SELRPN: 10 atoms have been selected out of 4034 SELRPN: 10 atoms have been selected out of 4034 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 4034 SELRPN: 3 atoms have been selected out of 4034 SELRPN: 3 atoms have been selected out of 4034 SELRPN: 3 atoms have been selected out of 4034 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 81 atoms have been selected out of 4034 SELRPN: 90 atoms have been selected out of 4034 SELRPN: 90 atoms have been selected out of 4034 SELRPN: 81 atoms have been selected out of 4034 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 89 atoms have been selected out of 4034 SELRPN: 90 atoms have been selected out of 4034 SELRPN: 90 atoms have been selected out of 4034 SELRPN: 90 atoms have been selected out of 4034 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 87 atoms have been selected out of 4034 SELRPN: 90 atoms have been selected out of 4034 SELRPN: 90 atoms have been selected out of 4034 SELRPN: 90 atoms have been selected out of 4034 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 90 atoms have been selected out of 4034 SELRPN: 90 atoms have been selected out of 4034 SELRPN: 90 atoms have been selected out of 4034 SELRPN: 90 atoms have been selected out of 4034 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 21 atoms have been selected out of 4034 SELRPN: 90 atoms have been selected out of 4034 SELRPN: 90 atoms have been selected out of 4034 SELRPN: 90 atoms have been selected out of 4034 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4034 atoms have been selected out of 4034 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4034 atoms have been selected out of 4034 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4034 atoms have been selected out of 4034 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= 12102 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 1.24516 22.35031 -5.66086 velocity [A/ps] : 0.00393 -0.02177 -0.00553 ang. mom. [amu A/ps] : -64367.49683 171865.64848 -25664.38173 kin. ener. [Kcal/mol] : 0.12529 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 1.24516 22.35031 -5.66086 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)=-1647.495 E(kin)=5705.335 temperature=474.476 | | Etotal =-7352.829 grad(E)=34.471 E(BOND)=1861.273 E(ANGL)=1687.405 | | E(DIHE)=2055.791 E(IMPR)=239.942 E(VDW )=237.925 E(ELEC)=-13509.484 | | E(HARM)=0.000 E(CDIH)=11.656 E(NCS )=0.000 E(NOE )=62.663 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 490060 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 490088 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 489982 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 490083 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-1970.571 E(kin)=5806.871 temperature=482.920 | | Etotal =-7777.442 grad(E)=34.123 E(BOND)=1770.019 E(ANGL)=1605.282 | | E(DIHE)=2033.484 E(IMPR)=205.451 E(VDW )=404.695 E(ELEC)=-13883.694 | | E(HARM)=0.000 E(CDIH)=8.878 E(NCS )=0.000 E(NOE )=78.443 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1838.795 E(kin)=5754.139 temperature=478.535 | | Etotal =-7592.934 grad(E)=34.783 E(BOND)=1844.130 E(ANGL)=1660.041 | | E(DIHE)=2052.711 E(IMPR)=212.140 E(VDW )=332.941 E(ELEC)=-13767.660 | | E(HARM)=0.000 E(CDIH)=11.237 E(NCS )=0.000 E(NOE )=61.527 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=120.999 E(kin)=56.210 temperature=4.675 | | Etotal =120.084 grad(E)=0.444 E(BOND)=56.017 E(ANGL)=45.266 | | E(DIHE)=12.264 E(IMPR)=8.319 E(VDW )=54.865 E(ELEC)=114.749 | | E(HARM)=0.000 E(CDIH)=2.369 E(NCS )=0.000 E(NOE )=7.174 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 490275 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 490123 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 489802 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 489489 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 489226 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-2063.925 E(kin)=5670.359 temperature=471.567 | | Etotal =-7734.284 grad(E)=34.583 E(BOND)=1865.316 E(ANGL)=1584.259 | | E(DIHE)=2051.758 E(IMPR)=201.077 E(VDW )=262.391 E(ELEC)=-13757.224 | | E(HARM)=0.000 E(CDIH)=8.964 E(NCS )=0.000 E(NOE )=49.174 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2065.341 E(kin)=5721.022 temperature=475.781 | | Etotal =-7786.363 grad(E)=34.418 E(BOND)=1816.735 E(ANGL)=1631.609 | | E(DIHE)=2038.345 E(IMPR)=207.009 E(VDW )=340.983 E(ELEC)=-13891.197 | | E(HARM)=0.000 E(CDIH)=9.552 E(NCS )=0.000 E(NOE )=60.601 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=32.559 E(kin)=44.404 temperature=3.693 | | Etotal =43.526 grad(E)=0.282 E(BOND)=46.387 E(ANGL)=27.009 | | E(DIHE)=10.287 E(IMPR)=3.569 E(VDW )=41.149 E(ELEC)=59.165 | | E(HARM)=0.000 E(CDIH)=3.488 E(NCS )=0.000 E(NOE )=8.656 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-1952.068 E(kin)=5737.580 temperature=477.158 | | Etotal =-7689.648 grad(E)=34.600 E(BOND)=1830.433 E(ANGL)=1645.825 | | E(DIHE)=2045.528 E(IMPR)=209.574 E(VDW )=336.962 E(ELEC)=-13829.428 | | E(HARM)=0.000 E(CDIH)=10.395 E(NCS )=0.000 E(NOE )=61.064 | | 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 100 steps ----------------------- | E(kin)+E(total)=143.809 E(kin)=53.290 temperature=4.432 | | Etotal =132.329 grad(E)=0.415 E(BOND)=53.221 E(ANGL)=39.891 | | E(DIHE)=13.406 E(IMPR)=6.896 E(VDW )=48.661 E(ELEC)=110.224 | | E(HARM)=0.000 E(CDIH)=3.098 E(NCS )=0.000 E(NOE )=7.963 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 489213 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 488966 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 488974 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 488638 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-2093.761 E(kin)=5761.768 temperature=479.169 | | Etotal =-7855.529 grad(E)=33.772 E(BOND)=1765.660 E(ANGL)=1628.042 | | E(DIHE)=2023.393 E(IMPR)=213.266 E(VDW )=306.107 E(ELEC)=-13857.241 | | E(HARM)=0.000 E(CDIH)=15.095 E(NCS )=0.000 E(NOE )=50.149 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2071.782 E(kin)=5716.610 temperature=475.414 | | Etotal =-7788.392 grad(E)=34.328 E(BOND)=1808.764 E(ANGL)=1626.553 | | E(DIHE)=2031.003 E(IMPR)=203.052 E(VDW )=271.007 E(ELEC)=-13794.723 | | E(HARM)=0.000 E(CDIH)=10.821 E(NCS )=0.000 E(NOE )=55.130 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=33.853 E(kin)=43.630 temperature=3.628 | | Etotal =52.354 grad(E)=0.230 E(BOND)=40.227 E(ANGL)=27.350 | | E(DIHE)=9.488 E(IMPR)=12.681 E(VDW )=19.410 E(ELEC)=55.322 | | E(HARM)=0.000 E(CDIH)=2.711 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-1991.973 E(kin)=5730.590 temperature=476.576 | | Etotal =-7722.563 grad(E)=34.509 E(BOND)=1823.210 E(ANGL)=1639.401 | | E(DIHE)=2040.686 E(IMPR)=207.400 E(VDW )=314.977 E(ELEC)=-13817.860 | | E(HARM)=0.000 E(CDIH)=10.537 E(NCS )=0.000 E(NOE )=59.086 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=131.735 E(kin)=51.239 temperature=4.261 | | Etotal =121.468 grad(E)=0.386 E(BOND)=50.319 E(ANGL)=37.320 | | E(DIHE)=14.025 E(IMPR)=9.734 E(VDW )=51.680 E(ELEC)=96.888 | | E(HARM)=0.000 E(CDIH)=2.982 E(NCS )=0.000 E(NOE )=7.820 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 488330 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 488131 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 487866 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 487889 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 487568 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-2086.488 E(kin)=5713.873 temperature=475.186 | | Etotal =-7800.361 grad(E)=33.840 E(BOND)=1840.499 E(ANGL)=1573.531 | | E(DIHE)=2058.717 E(IMPR)=202.769 E(VDW )=257.640 E(ELEC)=-13808.399 | | E(HARM)=0.000 E(CDIH)=9.667 E(NCS )=0.000 E(NOE )=65.216 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2086.462 E(kin)=5709.863 temperature=474.853 | | Etotal =-7796.325 grad(E)=34.308 E(BOND)=1808.242 E(ANGL)=1634.936 | | E(DIHE)=2046.558 E(IMPR)=211.240 E(VDW )=307.787 E(ELEC)=-13870.020 | | E(HARM)=0.000 E(CDIH)=10.936 E(NCS )=0.000 E(NOE )=53.997 | | 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 50 steps ----------------------- | E(kin)+E(total)=13.346 E(kin)=38.917 temperature=3.236 | | Etotal =38.876 grad(E)=0.269 E(BOND)=38.567 E(ANGL)=29.571 | | E(DIHE)=14.940 E(IMPR)=5.741 E(VDW )=27.063 E(ELEC)=38.252 | | E(HARM)=0.000 E(CDIH)=3.450 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-2015.595 E(kin)=5725.408 temperature=476.146 | | Etotal =-7741.003 grad(E)=34.459 E(BOND)=1819.468 E(ANGL)=1638.285 | | E(DIHE)=2042.154 E(IMPR)=208.360 E(VDW )=313.179 E(ELEC)=-13830.900 | | E(HARM)=0.000 E(CDIH)=10.637 E(NCS )=0.000 E(NOE )=57.814 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=121.385 E(kin)=49.278 temperature=4.098 | | Etotal =111.641 grad(E)=0.370 E(BOND)=48.092 E(ANGL)=35.594 | | E(DIHE)=14.484 E(IMPR)=9.059 E(VDW )=46.861 E(ELEC)=88.974 | | E(HARM)=0.000 E(CDIH)=3.110 E(NCS )=0.000 E(NOE )=7.660 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 1.24516 22.35031 -5.66086 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 4034 SELRPN: 695 atoms have been selected out of 4034 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 4034 SELRPN: 695 atoms have been selected out of 4034 SELRPN: 695 atoms have been selected out of 4034 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4034 atoms have been selected out of 4034 SELRPN: 4034 atoms have been selected out of 4034 SELRPN: 4034 atoms have been selected out of 4034 SELRPN: 4034 atoms have been selected out of 4034 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 4034 SELRPN: 7 atoms have been selected out of 4034 SELRPN: 7 atoms have been selected out of 4034 SELRPN: 7 atoms have been selected out of 4034 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 4034 SELRPN: 8 atoms have been selected out of 4034 SELRPN: 8 atoms have been selected out of 4034 SELRPN: 8 atoms have been selected out of 4034 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 4034 SELRPN: 10 atoms have been selected out of 4034 SELRPN: 10 atoms have been selected out of 4034 SELRPN: 10 atoms have been selected out of 4034 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 4034 SELRPN: 3 atoms have been selected out of 4034 SELRPN: 3 atoms have been selected out of 4034 SELRPN: 3 atoms have been selected out of 4034 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 81 atoms have been selected out of 4034 SELRPN: 90 atoms have been selected out of 4034 SELRPN: 90 atoms have been selected out of 4034 SELRPN: 81 atoms have been selected out of 4034 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 89 atoms have been selected out of 4034 SELRPN: 90 atoms have been selected out of 4034 SELRPN: 90 atoms have been selected out of 4034 SELRPN: 90 atoms have been selected out of 4034 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 87 atoms have been selected out of 4034 SELRPN: 90 atoms have been selected out of 4034 SELRPN: 90 atoms have been selected out of 4034 SELRPN: 90 atoms have been selected out of 4034 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 90 atoms have been selected out of 4034 SELRPN: 90 atoms have been selected out of 4034 SELRPN: 90 atoms have been selected out of 4034 SELRPN: 90 atoms have been selected out of 4034 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 21 atoms have been selected out of 4034 SELRPN: 90 atoms have been selected out of 4034 SELRPN: 90 atoms have been selected out of 4034 SELRPN: 90 atoms have been selected out of 4034 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4034 atoms have been selected out of 4034 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4034 atoms have been selected out of 4034 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4034 atoms have been selected out of 4034 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= 12102 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 1.24516 22.35031 -5.66086 velocity [A/ps] : -0.01037 -0.00233 0.01823 ang. mom. [amu A/ps] : 51658.59411-207576.38991-124092.25288 kin. ener. [Kcal/mol] : 0.10739 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 1.24516 22.35031 -5.66086 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)=-2267.537 E(kin)=5435.583 temperature=452.043 | | Etotal =-7703.120 grad(E)=33.508 E(BOND)=1810.390 E(ANGL)=1619.773 | | E(DIHE)=2058.717 E(IMPR)=283.876 E(VDW )=257.640 E(ELEC)=-13808.399 | | E(HARM)=0.000 E(CDIH)=9.667 E(NCS )=0.000 E(NOE )=65.216 | | 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 487798 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 487813 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 487992 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 488198 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-2551.041 E(kin)=5494.138 temperature=456.912 | | Etotal =-8045.179 grad(E)=32.983 E(BOND)=1759.823 E(ANGL)=1509.767 | | E(DIHE)=2039.692 E(IMPR)=226.063 E(VDW )=295.738 E(ELEC)=-13935.744 | | E(HARM)=0.000 E(CDIH)=10.477 E(NCS )=0.000 E(NOE )=49.005 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2456.512 E(kin)=5446.974 temperature=452.990 | | Etotal =-7903.486 grad(E)=33.393 E(BOND)=1766.772 E(ANGL)=1565.660 | | E(DIHE)=2044.408 E(IMPR)=247.625 E(VDW )=288.802 E(ELEC)=-13881.869 | | E(HARM)=0.000 E(CDIH)=10.788 E(NCS )=0.000 E(NOE )=54.329 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=101.550 E(kin)=42.305 temperature=3.518 | | Etotal =91.613 grad(E)=0.258 E(BOND)=32.884 E(ANGL)=35.304 | | E(DIHE)=6.302 E(IMPR)=9.319 E(VDW )=18.137 E(ELEC)=72.372 | | E(HARM)=0.000 E(CDIH)=5.322 E(NCS )=0.000 E(NOE )=4.319 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 488448 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 488606 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 488918 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 488982 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-2573.756 E(kin)=5407.148 temperature=449.678 | | Etotal =-7980.904 grad(E)=33.510 E(BOND)=1790.794 E(ANGL)=1547.413 | | E(DIHE)=2044.705 E(IMPR)=213.973 E(VDW )=333.779 E(ELEC)=-13969.714 | | E(HARM)=0.000 E(CDIH)=9.113 E(NCS )=0.000 E(NOE )=49.033 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2597.461 E(kin)=5413.033 temperature=450.167 | | Etotal =-8010.493 grad(E)=33.145 E(BOND)=1746.319 E(ANGL)=1544.168 | | E(DIHE)=2048.600 E(IMPR)=222.939 E(VDW )=313.414 E(ELEC)=-13954.310 | | E(HARM)=0.000 E(CDIH)=10.598 E(NCS )=0.000 E(NOE )=57.780 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=24.395 E(kin)=45.144 temperature=3.754 | | Etotal =47.120 grad(E)=0.311 E(BOND)=37.317 E(ANGL)=24.374 | | E(DIHE)=5.863 E(IMPR)=8.688 E(VDW )=50.040 E(ELEC)=44.473 | | E(HARM)=0.000 E(CDIH)=3.108 E(NCS )=0.000 E(NOE )=5.852 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-2526.986 E(kin)=5430.003 temperature=451.579 | | Etotal =-7956.989 grad(E)=33.269 E(BOND)=1756.546 E(ANGL)=1554.914 | | E(DIHE)=2046.504 E(IMPR)=235.282 E(VDW )=301.108 E(ELEC)=-13918.090 | | E(HARM)=0.000 E(CDIH)=10.693 E(NCS )=0.000 E(NOE )=56.055 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=102.080 E(kin)=46.924 temperature=3.902 | | Etotal =90.384 grad(E)=0.312 E(BOND)=36.627 E(ANGL)=32.183 | | E(DIHE)=6.437 E(IMPR)=15.281 E(VDW )=39.597 E(ELEC)=70.141 | | E(HARM)=0.000 E(CDIH)=4.359 E(NCS )=0.000 E(NOE )=5.425 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 489111 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 489355 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 489551 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 489679 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-2633.773 E(kin)=5476.541 temperature=455.449 | | Etotal =-8110.314 grad(E)=33.010 E(BOND)=1705.932 E(ANGL)=1564.701 | | E(DIHE)=2017.159 E(IMPR)=218.163 E(VDW )=231.503 E(ELEC)=-13925.775 | | E(HARM)=0.000 E(CDIH)=6.136 E(NCS )=0.000 E(NOE )=71.867 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2640.059 E(kin)=5419.465 temperature=450.702 | | Etotal =-8059.524 grad(E)=33.128 E(BOND)=1739.785 E(ANGL)=1535.875 | | E(DIHE)=2024.727 E(IMPR)=212.551 E(VDW )=289.908 E(ELEC)=-13938.083 | | E(HARM)=0.000 E(CDIH)=10.274 E(NCS )=0.000 E(NOE )=65.438 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=27.773 E(kin)=36.132 temperature=3.005 | | Etotal =36.913 grad(E)=0.185 E(BOND)=34.862 E(ANGL)=22.058 | | E(DIHE)=9.413 E(IMPR)=6.997 E(VDW )=47.374 E(ELEC)=37.804 | | E(HARM)=0.000 E(CDIH)=2.935 E(NCS )=0.000 E(NOE )=8.956 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-2564.677 E(kin)=5426.490 temperature=451.286 | | Etotal =-7991.168 grad(E)=33.222 E(BOND)=1750.959 E(ANGL)=1548.567 | | E(DIHE)=2039.245 E(IMPR)=227.705 E(VDW )=297.375 E(ELEC)=-13924.754 | | E(HARM)=0.000 E(CDIH)=10.553 E(NCS )=0.000 E(NOE )=59.182 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=100.226 E(kin)=43.906 temperature=3.651 | | Etotal =90.756 grad(E)=0.284 E(BOND)=36.904 E(ANGL)=30.549 | | E(DIHE)=12.749 E(IMPR)=16.936 E(VDW )=42.676 E(ELEC)=62.008 | | E(HARM)=0.000 E(CDIH)=3.947 E(NCS )=0.000 E(NOE )=8.119 | | 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 490177 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 490586 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 491008 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 491478 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-2749.916 E(kin)=5471.302 temperature=455.013 | | Etotal =-8221.217 grad(E)=32.561 E(BOND)=1727.171 E(ANGL)=1502.877 | | E(DIHE)=2040.113 E(IMPR)=212.335 E(VDW )=229.880 E(ELEC)=-14008.055 | | E(HARM)=0.000 E(CDIH)=8.672 E(NCS )=0.000 E(NOE )=65.790 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2682.178 E(kin)=5425.449 temperature=451.200 | | Etotal =-8107.627 grad(E)=33.004 E(BOND)=1735.960 E(ANGL)=1549.029 | | E(DIHE)=2036.076 E(IMPR)=211.369 E(VDW )=234.447 E(ELEC)=-13942.530 | | E(HARM)=0.000 E(CDIH)=9.254 E(NCS )=0.000 E(NOE )=58.768 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=23.004 E(kin)=37.464 temperature=3.116 | | Etotal =46.544 grad(E)=0.197 E(BOND)=29.426 E(ANGL)=34.194 | | E(DIHE)=6.409 E(IMPR)=6.328 E(VDW )=10.646 E(ELEC)=32.998 | | E(HARM)=0.000 E(CDIH)=2.563 E(NCS )=0.000 E(NOE )=6.333 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-2594.052 E(kin)=5426.230 temperature=451.265 | | Etotal =-8020.283 grad(E)=33.168 E(BOND)=1747.209 E(ANGL)=1548.683 | | E(DIHE)=2038.453 E(IMPR)=223.621 E(VDW )=281.643 E(ELEC)=-13929.198 | | E(HARM)=0.000 E(CDIH)=10.229 E(NCS )=0.000 E(NOE )=59.079 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=101.267 E(kin)=42.390 temperature=3.525 | | Etotal =96.240 grad(E)=0.281 E(BOND)=35.779 E(ANGL)=31.500 | | E(DIHE)=11.578 E(IMPR)=16.588 E(VDW )=46.225 E(ELEC)=56.703 | | E(HARM)=0.000 E(CDIH)=3.693 E(NCS )=0.000 E(NOE )=7.714 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 1.24516 22.35031 -5.66086 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 4034 SELRPN: 695 atoms have been selected out of 4034 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 4034 SELRPN: 695 atoms have been selected out of 4034 SELRPN: 695 atoms have been selected out of 4034 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4034 atoms have been selected out of 4034 SELRPN: 4034 atoms have been selected out of 4034 SELRPN: 4034 atoms have been selected out of 4034 SELRPN: 4034 atoms have been selected out of 4034 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 4034 SELRPN: 7 atoms have been selected out of 4034 SELRPN: 7 atoms have been selected out of 4034 SELRPN: 7 atoms have been selected out of 4034 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 4034 SELRPN: 8 atoms have been selected out of 4034 SELRPN: 8 atoms have been selected out of 4034 SELRPN: 8 atoms have been selected out of 4034 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 4034 SELRPN: 10 atoms have been selected out of 4034 SELRPN: 10 atoms have been selected out of 4034 SELRPN: 10 atoms have been selected out of 4034 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 4034 SELRPN: 3 atoms have been selected out of 4034 SELRPN: 3 atoms have been selected out of 4034 SELRPN: 3 atoms have been selected out of 4034 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 81 atoms have been selected out of 4034 SELRPN: 90 atoms have been selected out of 4034 SELRPN: 90 atoms have been selected out of 4034 SELRPN: 81 atoms have been selected out of 4034 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 89 atoms have been selected out of 4034 SELRPN: 90 atoms have been selected out of 4034 SELRPN: 90 atoms have been selected out of 4034 SELRPN: 90 atoms have been selected out of 4034 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 87 atoms have been selected out of 4034 SELRPN: 90 atoms have been selected out of 4034 SELRPN: 90 atoms have been selected out of 4034 SELRPN: 90 atoms have been selected out of 4034 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 90 atoms have been selected out of 4034 SELRPN: 90 atoms have been selected out of 4034 SELRPN: 90 atoms have been selected out of 4034 SELRPN: 90 atoms have been selected out of 4034 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 21 atoms have been selected out of 4034 SELRPN: 90 atoms have been selected out of 4034 SELRPN: 90 atoms have been selected out of 4034 SELRPN: 90 atoms have been selected out of 4034 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4034 atoms have been selected out of 4034 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4034 atoms have been selected out of 4034 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4034 atoms have been selected out of 4034 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= 12102 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 1.24516 22.35031 -5.66086 velocity [A/ps] : 0.00015 -0.02464 0.00275 ang. mom. [amu A/ps] : 186282.29682 32227.74711 74456.06256 kin. ener. [Kcal/mol] : 0.14812 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 1.24516 22.35031 -5.66086 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)=-3082.597 E(kin)=5039.024 temperature=419.063 | | Etotal =-8121.621 grad(E)=32.241 E(BOND)=1697.531 E(ANGL)=1547.180 | | E(DIHE)=2040.113 E(IMPR)=297.268 E(VDW )=229.880 E(ELEC)=-14008.055 | | E(HARM)=0.000 E(CDIH)=8.672 E(NCS )=0.000 E(NOE )=65.790 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 491784 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 491604 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 491707 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-3323.610 E(kin)=5129.523 temperature=426.590 | | Etotal =-8453.133 grad(E)=31.287 E(BOND)=1639.503 E(ANGL)=1477.720 | | E(DIHE)=2023.915 E(IMPR)=237.208 E(VDW )=317.740 E(ELEC)=-14212.090 | | E(HARM)=0.000 E(CDIH)=4.373 E(NCS )=0.000 E(NOE )=58.497 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3205.544 E(kin)=5140.855 temperature=427.532 | | Etotal =-8346.399 grad(E)=31.849 E(BOND)=1673.962 E(ANGL)=1477.875 | | E(DIHE)=2028.702 E(IMPR)=247.006 E(VDW )=274.536 E(ELEC)=-14121.249 | | E(HARM)=0.000 E(CDIH)=8.339 E(NCS )=0.000 E(NOE )=64.431 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=94.925 E(kin)=36.682 temperature=3.051 | | Etotal =96.912 grad(E)=0.325 E(BOND)=34.985 E(ANGL)=34.483 | | E(DIHE)=8.135 E(IMPR)=18.921 E(VDW )=32.615 E(ELEC)=72.176 | | E(HARM)=0.000 E(CDIH)=3.415 E(NCS )=0.000 E(NOE )=7.931 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 491866 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 492186 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 492238 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 492368 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-3374.499 E(kin)=5094.923 temperature=423.712 | | Etotal =-8469.422 grad(E)=31.451 E(BOND)=1700.981 E(ANGL)=1401.917 | | E(DIHE)=2059.653 E(IMPR)=218.509 E(VDW )=404.141 E(ELEC)=-14319.693 | | E(HARM)=0.000 E(CDIH)=5.628 E(NCS )=0.000 E(NOE )=59.442 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3368.449 E(kin)=5116.047 temperature=425.469 | | Etotal =-8484.496 grad(E)=31.624 E(BOND)=1663.922 E(ANGL)=1441.868 | | E(DIHE)=2034.166 E(IMPR)=232.148 E(VDW )=357.903 E(ELEC)=-14285.159 | | E(HARM)=0.000 E(CDIH)=9.691 E(NCS )=0.000 E(NOE )=60.965 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=24.240 E(kin)=33.961 temperature=2.824 | | Etotal =35.456 grad(E)=0.230 E(BOND)=27.899 E(ANGL)=29.660 | | E(DIHE)=7.506 E(IMPR)=7.612 E(VDW )=22.038 E(ELEC)=39.856 | | E(HARM)=0.000 E(CDIH)=3.024 E(NCS )=0.000 E(NOE )=4.290 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-3286.997 E(kin)=5128.451 temperature=426.500 | | Etotal =-8415.448 grad(E)=31.737 E(BOND)=1668.942 E(ANGL)=1459.872 | | E(DIHE)=2031.434 E(IMPR)=239.577 E(VDW )=316.219 E(ELEC)=-14203.204 | | E(HARM)=0.000 E(CDIH)=9.015 E(NCS )=0.000 E(NOE )=62.698 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=106.928 E(kin)=37.461 temperature=3.115 | | Etotal =100.460 grad(E)=0.303 E(BOND)=32.037 E(ANGL)=36.858 | | E(DIHE)=8.290 E(IMPR)=16.222 E(VDW )=50.122 E(ELEC)=100.576 | | E(HARM)=0.000 E(CDIH)=3.295 E(NCS )=0.000 E(NOE )=6.607 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 492610 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 492893 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 493244 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 493655 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-3444.343 E(kin)=5117.178 temperature=425.563 | | Etotal =-8561.521 grad(E)=31.419 E(BOND)=1664.332 E(ANGL)=1399.009 | | E(DIHE)=2036.048 E(IMPR)=227.103 E(VDW )=379.955 E(ELEC)=-14341.390 | | E(HARM)=0.000 E(CDIH)=11.052 E(NCS )=0.000 E(NOE )=62.371 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3398.056 E(kin)=5119.954 temperature=425.794 | | Etotal =-8518.010 grad(E)=31.625 E(BOND)=1655.296 E(ANGL)=1433.657 | | E(DIHE)=2040.713 E(IMPR)=231.145 E(VDW )=358.467 E(ELEC)=-14310.014 | | E(HARM)=0.000 E(CDIH)=8.760 E(NCS )=0.000 E(NOE )=63.966 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=34.674 E(kin)=28.415 temperature=2.363 | | Etotal =44.163 grad(E)=0.165 E(BOND)=32.762 E(ANGL)=31.654 | | E(DIHE)=16.799 E(IMPR)=8.156 E(VDW )=20.188 E(ELEC)=32.725 | | E(HARM)=0.000 E(CDIH)=1.661 E(NCS )=0.000 E(NOE )=8.434 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-3324.016 E(kin)=5125.619 temperature=426.265 | | Etotal =-8449.635 grad(E)=31.699 E(BOND)=1664.393 E(ANGL)=1451.133 | | E(DIHE)=2034.527 E(IMPR)=236.766 E(VDW )=330.302 E(ELEC)=-14238.808 | | E(HARM)=0.000 E(CDIH)=8.930 E(NCS )=0.000 E(NOE )=63.121 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=103.750 E(kin)=34.939 temperature=2.906 | | Etotal =98.569 grad(E)=0.270 E(BOND)=32.915 E(ANGL)=37.315 | | E(DIHE)=12.610 E(IMPR)=14.609 E(VDW )=46.982 E(ELEC)=98.162 | | E(HARM)=0.000 E(CDIH)=2.859 E(NCS )=0.000 E(NOE )=7.292 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 494403 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 494863 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 495538 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 495644 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-3405.573 E(kin)=5051.302 temperature=420.084 | | Etotal =-8456.875 grad(E)=31.682 E(BOND)=1685.883 E(ANGL)=1426.545 | | E(DIHE)=2048.980 E(IMPR)=222.447 E(VDW )=420.715 E(ELEC)=-14323.853 | | E(HARM)=0.000 E(CDIH)=11.027 E(NCS )=0.000 E(NOE )=51.381 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3405.380 E(kin)=5103.781 temperature=424.449 | | Etotal =-8509.161 grad(E)=31.601 E(BOND)=1650.701 E(ANGL)=1431.479 | | E(DIHE)=2031.663 E(IMPR)=237.377 E(VDW )=416.850 E(ELEC)=-14342.590 | | E(HARM)=0.000 E(CDIH)=9.691 E(NCS )=0.000 E(NOE )=55.668 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=17.012 E(kin)=37.935 temperature=3.155 | | Etotal =37.558 grad(E)=0.288 E(BOND)=42.337 E(ANGL)=24.778 | | E(DIHE)=8.740 E(IMPR)=11.888 E(VDW )=11.524 E(ELEC)=33.501 | | E(HARM)=0.000 E(CDIH)=2.616 E(NCS )=0.000 E(NOE )=3.882 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-3344.357 E(kin)=5120.159 temperature=425.811 | | Etotal =-8464.517 grad(E)=31.675 E(BOND)=1660.970 E(ANGL)=1446.220 | | E(DIHE)=2033.811 E(IMPR)=236.919 E(VDW )=351.939 E(ELEC)=-14264.753 | | E(HARM)=0.000 E(CDIH)=9.120 E(NCS )=0.000 E(NOE )=61.257 | | 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 200 steps ----------------------- | E(kin)+E(total)=96.885 E(kin)=36.943 temperature=3.072 | | Etotal =91.126 grad(E)=0.278 E(BOND)=35.997 E(ANGL)=35.640 | | E(DIHE)=11.828 E(IMPR)=13.981 E(VDW )=55.616 E(ELEC)=97.606 | | E(HARM)=0.000 E(CDIH)=2.820 E(NCS )=0.000 E(NOE )=7.353 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 1.24516 22.35031 -5.66086 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 4034 SELRPN: 695 atoms have been selected out of 4034 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 4034 SELRPN: 695 atoms have been selected out of 4034 SELRPN: 695 atoms have been selected out of 4034 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4034 atoms have been selected out of 4034 SELRPN: 4034 atoms have been selected out of 4034 SELRPN: 4034 atoms have been selected out of 4034 SELRPN: 4034 atoms have been selected out of 4034 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 4034 SELRPN: 7 atoms have been selected out of 4034 SELRPN: 7 atoms have been selected out of 4034 SELRPN: 7 atoms have been selected out of 4034 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 4034 SELRPN: 8 atoms have been selected out of 4034 SELRPN: 8 atoms have been selected out of 4034 SELRPN: 8 atoms have been selected out of 4034 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 4034 SELRPN: 10 atoms have been selected out of 4034 SELRPN: 10 atoms have been selected out of 4034 SELRPN: 10 atoms have been selected out of 4034 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 4034 SELRPN: 3 atoms have been selected out of 4034 SELRPN: 3 atoms have been selected out of 4034 SELRPN: 3 atoms have been selected out of 4034 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 81 atoms have been selected out of 4034 SELRPN: 90 atoms have been selected out of 4034 SELRPN: 90 atoms have been selected out of 4034 SELRPN: 81 atoms have been selected out of 4034 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 89 atoms have been selected out of 4034 SELRPN: 90 atoms have been selected out of 4034 SELRPN: 90 atoms have been selected out of 4034 SELRPN: 90 atoms have been selected out of 4034 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 87 atoms have been selected out of 4034 SELRPN: 90 atoms have been selected out of 4034 SELRPN: 90 atoms have been selected out of 4034 SELRPN: 90 atoms have been selected out of 4034 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 90 atoms have been selected out of 4034 SELRPN: 90 atoms have been selected out of 4034 SELRPN: 90 atoms have been selected out of 4034 SELRPN: 90 atoms have been selected out of 4034 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 21 atoms have been selected out of 4034 SELRPN: 90 atoms have been selected out of 4034 SELRPN: 90 atoms have been selected out of 4034 SELRPN: 90 atoms have been selected out of 4034 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4034 atoms have been selected out of 4034 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4034 atoms have been selected out of 4034 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4034 atoms have been selected out of 4034 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= 12102 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 1.24516 22.35031 -5.66086 velocity [A/ps] : 0.01520 0.01901 0.05268 ang. mom. [amu A/ps] : 147653.67761 -39846.78158 55788.36934 kin. ener. [Kcal/mol] : 0.81168 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 1.24516 22.35031 -5.66086 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-3481.543 E(kin)=4873.292 temperature=405.280 | | Etotal =-8354.834 grad(E)=31.466 E(BOND)=1658.372 E(ANGL)=1467.117 | | E(DIHE)=2048.980 E(IMPR)=311.426 E(VDW )=420.715 E(ELEC)=-14323.853 | | E(HARM)=0.000 E(CDIH)=11.027 E(NCS )=0.000 E(NOE )=51.381 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 495699 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 495378 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 495201 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 495335 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-3948.785 E(kin)=4852.362 temperature=403.540 | | Etotal =-8801.147 grad(E)=30.481 E(BOND)=1596.597 E(ANGL)=1384.894 | | E(DIHE)=2045.151 E(IMPR)=249.480 E(VDW )=411.194 E(ELEC)=-14539.885 | | E(HARM)=0.000 E(CDIH)=10.967 E(NCS )=0.000 E(NOE )=40.455 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3788.672 E(kin)=4866.474 temperature=404.713 | | Etotal =-8655.146 grad(E)=30.999 E(BOND)=1602.232 E(ANGL)=1409.884 | | E(DIHE)=2037.620 E(IMPR)=264.892 E(VDW )=377.397 E(ELEC)=-14408.388 | | E(HARM)=0.000 E(CDIH)=8.084 E(NCS )=0.000 E(NOE )=53.134 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=134.690 E(kin)=45.727 temperature=3.803 | | Etotal =106.366 grad(E)=0.269 E(BOND)=39.822 E(ANGL)=25.788 | | E(DIHE)=6.554 E(IMPR)=12.526 E(VDW )=15.853 E(ELEC)=68.912 | | E(HARM)=0.000 E(CDIH)=3.219 E(NCS )=0.000 E(NOE )=12.227 | | 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 495458 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 495355 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 495344 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-4075.867 E(kin)=4826.552 temperature=401.393 | | Etotal =-8902.419 grad(E)=30.507 E(BOND)=1588.311 E(ANGL)=1387.289 | | E(DIHE)=2032.093 E(IMPR)=224.931 E(VDW )=389.655 E(ELEC)=-14594.653 | | E(HARM)=0.000 E(CDIH)=6.109 E(NCS )=0.000 E(NOE )=63.845 | | 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)=-4016.815 E(kin)=4825.433 temperature=401.300 | | Etotal =-8842.248 grad(E)=30.600 E(BOND)=1569.401 E(ANGL)=1381.432 | | E(DIHE)=2028.420 E(IMPR)=248.058 E(VDW )=407.659 E(ELEC)=-14547.359 | | E(HARM)=0.000 E(CDIH)=9.224 E(NCS )=0.000 E(NOE )=60.917 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=43.199 E(kin)=27.960 temperature=2.325 | | Etotal =50.462 grad(E)=0.276 E(BOND)=36.134 E(ANGL)=22.122 | | E(DIHE)=6.745 E(IMPR)=11.461 E(VDW )=15.460 E(ELEC)=40.907 | | E(HARM)=0.000 E(CDIH)=2.230 E(NCS )=0.000 E(NOE )=6.476 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-3902.743 E(kin)=4845.953 temperature=403.007 | | Etotal =-8748.697 grad(E)=30.799 E(BOND)=1585.817 E(ANGL)=1395.658 | | E(DIHE)=2033.020 E(IMPR)=256.475 E(VDW )=392.528 E(ELEC)=-14477.874 | | E(HARM)=0.000 E(CDIH)=8.654 E(NCS )=0.000 E(NOE )=57.025 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=151.710 E(kin)=43.098 temperature=3.584 | | Etotal =125.227 grad(E)=0.338 E(BOND)=41.415 E(ANGL)=27.921 | | E(DIHE)=8.086 E(IMPR)=14.662 E(VDW )=21.774 E(ELEC)=89.662 | | E(HARM)=0.000 E(CDIH)=2.827 E(NCS )=0.000 E(NOE )=10.529 | | 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 495557 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 495893 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 496016 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 496076 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-3999.244 E(kin)=4853.942 temperature=403.671 | | Etotal =-8853.186 grad(E)=30.658 E(BOND)=1576.025 E(ANGL)=1407.612 | | E(DIHE)=2031.951 E(IMPR)=247.685 E(VDW )=341.828 E(ELEC)=-14521.234 | | E(HARM)=0.000 E(CDIH)=8.523 E(NCS )=0.000 E(NOE )=54.424 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4022.101 E(kin)=4801.111 temperature=399.278 | | Etotal =-8823.212 grad(E)=30.527 E(BOND)=1569.676 E(ANGL)=1385.355 | | E(DIHE)=2028.425 E(IMPR)=247.122 E(VDW )=354.396 E(ELEC)=-14476.231 | | E(HARM)=0.000 E(CDIH)=7.337 E(NCS )=0.000 E(NOE )=60.707 | | 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 50 steps ----------------------- | E(kin)+E(total)=36.184 E(kin)=29.524 temperature=2.455 | | Etotal =40.635 grad(E)=0.260 E(BOND)=36.082 E(ANGL)=21.313 | | E(DIHE)=7.273 E(IMPR)=10.118 E(VDW )=32.681 E(ELEC)=44.201 | | E(HARM)=0.000 E(CDIH)=2.239 E(NCS )=0.000 E(NOE )=4.878 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-3942.529 E(kin)=4831.006 temperature=401.764 | | Etotal =-8773.535 grad(E)=30.709 E(BOND)=1580.437 E(ANGL)=1392.224 | | E(DIHE)=2031.488 E(IMPR)=253.357 E(VDW )=379.817 E(ELEC)=-14477.326 | | E(HARM)=0.000 E(CDIH)=8.215 E(NCS )=0.000 E(NOE )=58.253 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=137.646 E(kin)=44.449 temperature=3.697 | | Etotal =110.629 grad(E)=0.339 E(BOND)=40.439 E(ANGL)=26.358 | | E(DIHE)=8.119 E(IMPR)=14.031 E(VDW )=31.547 E(ELEC)=77.533 | | E(HARM)=0.000 E(CDIH)=2.718 E(NCS )=0.000 E(NOE )=9.211 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 496362 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 496810 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 497232 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-4017.554 E(kin)=4812.612 temperature=400.234 | | Etotal =-8830.166 grad(E)=30.957 E(BOND)=1607.501 E(ANGL)=1419.749 | | E(DIHE)=2023.981 E(IMPR)=248.770 E(VDW )=320.350 E(ELEC)=-14526.467 | | E(HARM)=0.000 E(CDIH)=6.540 E(NCS )=0.000 E(NOE )=69.410 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-4061.897 E(kin)=4811.830 temperature=400.169 | | Etotal =-8873.727 grad(E)=30.449 E(BOND)=1568.894 E(ANGL)=1394.508 | | E(DIHE)=2026.508 E(IMPR)=245.905 E(VDW )=358.237 E(ELEC)=-14539.052 | | E(HARM)=0.000 E(CDIH)=8.968 E(NCS )=0.000 E(NOE )=62.305 | | 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)=26.921 E(kin)=33.010 temperature=2.745 | | Etotal =37.332 grad(E)=0.184 E(BOND)=30.183 E(ANGL)=27.112 | | E(DIHE)=9.474 E(IMPR)=6.621 E(VDW )=31.528 E(ELEC)=44.118 | | E(HARM)=0.000 E(CDIH)=3.124 E(NCS )=0.000 E(NOE )=11.328 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-3972.371 E(kin)=4826.212 temperature=401.365 | | Etotal =-8798.583 grad(E)=30.644 E(BOND)=1577.551 E(ANGL)=1392.795 | | E(DIHE)=2030.243 E(IMPR)=251.494 E(VDW )=374.422 E(ELEC)=-14492.758 | | E(HARM)=0.000 E(CDIH)=8.403 E(NCS )=0.000 E(NOE )=59.266 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=130.624 E(kin)=42.698 temperature=3.551 | | Etotal =106.817 grad(E)=0.328 E(BOND)=38.461 E(ANGL)=26.567 | | E(DIHE)=8.748 E(IMPR)=13.001 E(VDW )=32.897 E(ELEC)=75.561 | | E(HARM)=0.000 E(CDIH)=2.843 E(NCS )=0.000 E(NOE )=9.940 | | 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] : 1.24516 22.35031 -5.66086 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 4034 SELRPN: 695 atoms have been selected out of 4034 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 4034 SELRPN: 695 atoms have been selected out of 4034 SELRPN: 695 atoms have been selected out of 4034 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4034 atoms have been selected out of 4034 SELRPN: 4034 atoms have been selected out of 4034 SELRPN: 4034 atoms have been selected out of 4034 SELRPN: 4034 atoms have been selected out of 4034 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 4034 SELRPN: 7 atoms have been selected out of 4034 SELRPN: 7 atoms have been selected out of 4034 SELRPN: 7 atoms have been selected out of 4034 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 4034 SELRPN: 8 atoms have been selected out of 4034 SELRPN: 8 atoms have been selected out of 4034 SELRPN: 8 atoms have been selected out of 4034 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 4034 SELRPN: 10 atoms have been selected out of 4034 SELRPN: 10 atoms have been selected out of 4034 SELRPN: 10 atoms have been selected out of 4034 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 4034 SELRPN: 3 atoms have been selected out of 4034 SELRPN: 3 atoms have been selected out of 4034 SELRPN: 3 atoms have been selected out of 4034 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 81 atoms have been selected out of 4034 SELRPN: 90 atoms have been selected out of 4034 SELRPN: 90 atoms have been selected out of 4034 SELRPN: 81 atoms have been selected out of 4034 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 89 atoms have been selected out of 4034 SELRPN: 90 atoms have been selected out of 4034 SELRPN: 90 atoms have been selected out of 4034 SELRPN: 90 atoms have been selected out of 4034 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 87 atoms have been selected out of 4034 SELRPN: 90 atoms have been selected out of 4034 SELRPN: 90 atoms have been selected out of 4034 SELRPN: 90 atoms have been selected out of 4034 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 90 atoms have been selected out of 4034 SELRPN: 90 atoms have been selected out of 4034 SELRPN: 90 atoms have been selected out of 4034 SELRPN: 90 atoms have been selected out of 4034 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 21 atoms have been selected out of 4034 SELRPN: 90 atoms have been selected out of 4034 SELRPN: 90 atoms have been selected out of 4034 SELRPN: 90 atoms have been selected out of 4034 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4034 atoms have been selected out of 4034 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4034 atoms have been selected out of 4034 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4034 atoms have been selected out of 4034 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= 12102 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 1.24516 22.35031 -5.66086 velocity [A/ps] : 0.05586 0.03988 -0.04163 ang. mom. [amu A/ps] : -29956.69355 -61239.56642 35364.48843 kin. ener. [Kcal/mol] : 1.55326 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 1.24516 22.35031 -5.66086 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)=-4259.107 E(kin)=4454.548 temperature=370.456 | | Etotal =-8713.655 grad(E)=30.822 E(BOND)=1582.274 E(ANGL)=1461.978 | | E(DIHE)=2023.981 E(IMPR)=348.278 E(VDW )=320.350 E(ELEC)=-14526.467 | | E(HARM)=0.000 E(CDIH)=6.540 E(NCS )=0.000 E(NOE )=69.410 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 497524 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 497335 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 497467 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 497512 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-4603.258 E(kin)=4572.845 temperature=380.294 | | Etotal =-9176.103 grad(E)=30.304 E(BOND)=1548.240 E(ANGL)=1334.979 | | E(DIHE)=2003.652 E(IMPR)=254.189 E(VDW )=415.831 E(ELEC)=-14807.505 | | E(HARM)=0.000 E(CDIH)=12.295 E(NCS )=0.000 E(NOE )=62.216 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4432.289 E(kin)=4554.705 temperature=378.786 | | Etotal =-8986.994 grad(E)=30.522 E(BOND)=1554.365 E(ANGL)=1381.437 | | E(DIHE)=2020.829 E(IMPR)=271.121 E(VDW )=370.036 E(ELEC)=-14656.935 | | E(HARM)=0.000 E(CDIH)=9.278 E(NCS )=0.000 E(NOE )=62.874 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=112.666 E(kin)=29.745 temperature=2.474 | | Etotal =113.837 grad(E)=0.244 E(BOND)=26.915 E(ANGL)=23.608 | | E(DIHE)=9.646 E(IMPR)=22.913 E(VDW )=27.967 E(ELEC)=88.660 | | E(HARM)=0.000 E(CDIH)=2.345 E(NCS )=0.000 E(NOE )=7.380 | | 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 497732 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 498223 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 498591 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 499047 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-4698.325 E(kin)=4542.132 temperature=377.740 | | Etotal =-9240.458 grad(E)=30.099 E(BOND)=1541.124 E(ANGL)=1294.064 | | E(DIHE)=2022.219 E(IMPR)=246.221 E(VDW )=492.933 E(ELEC)=-14905.408 | | E(HARM)=0.000 E(CDIH)=5.200 E(NCS )=0.000 E(NOE )=63.189 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4670.276 E(kin)=4519.981 temperature=375.898 | | Etotal =-9190.257 grad(E)=30.135 E(BOND)=1536.326 E(ANGL)=1309.371 | | E(DIHE)=2027.124 E(IMPR)=256.519 E(VDW )=450.250 E(ELEC)=-14841.202 | | E(HARM)=0.000 E(CDIH)=7.622 E(NCS )=0.000 E(NOE )=63.732 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=17.455 E(kin)=30.457 temperature=2.533 | | Etotal =28.631 grad(E)=0.113 E(BOND)=24.176 E(ANGL)=19.408 | | E(DIHE)=8.028 E(IMPR)=8.855 E(VDW )=53.472 E(ELEC)=60.291 | | E(HARM)=0.000 E(CDIH)=2.481 E(NCS )=0.000 E(NOE )=3.964 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-4551.282 E(kin)=4537.343 temperature=377.342 | | Etotal =-9088.625 grad(E)=30.329 E(BOND)=1545.346 E(ANGL)=1345.404 | | E(DIHE)=2023.976 E(IMPR)=263.820 E(VDW )=410.143 E(ELEC)=-14749.068 | | E(HARM)=0.000 E(CDIH)=8.450 E(NCS )=0.000 E(NOE )=63.303 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=143.731 E(kin)=34.751 temperature=2.890 | | Etotal =131.218 grad(E)=0.271 E(BOND)=27.126 E(ANGL)=42.016 | | E(DIHE)=9.416 E(IMPR)=18.842 E(VDW )=58.560 E(ELEC)=119.317 | | E(HARM)=0.000 E(CDIH)=2.552 E(NCS )=0.000 E(NOE )=5.939 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 499273 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 499670 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 500344 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-4750.644 E(kin)=4521.967 temperature=376.063 | | Etotal =-9272.611 grad(E)=29.786 E(BOND)=1528.021 E(ANGL)=1303.900 | | E(DIHE)=2049.291 E(IMPR)=249.273 E(VDW )=424.820 E(ELEC)=-14884.501 | | E(HARM)=0.000 E(CDIH)=5.679 E(NCS )=0.000 E(NOE )=50.906 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4728.514 E(kin)=4514.716 temperature=375.460 | | Etotal =-9243.230 grad(E)=29.969 E(BOND)=1523.630 E(ANGL)=1318.806 | | E(DIHE)=2032.682 E(IMPR)=251.263 E(VDW )=410.118 E(ELEC)=-14850.117 | | E(HARM)=0.000 E(CDIH)=8.077 E(NCS )=0.000 E(NOE )=62.311 | | 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)=17.988 E(kin)=18.913 temperature=1.573 | | Etotal =25.456 grad(E)=0.151 E(BOND)=24.957 E(ANGL)=16.031 | | E(DIHE)=12.830 E(IMPR)=10.134 E(VDW )=22.981 E(ELEC)=37.208 | | E(HARM)=0.000 E(CDIH)=2.897 E(NCS )=0.000 E(NOE )=4.158 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-4610.360 E(kin)=4529.800 temperature=376.714 | | Etotal =-9140.160 grad(E)=30.209 E(BOND)=1538.107 E(ANGL)=1336.538 | | E(DIHE)=2026.878 E(IMPR)=259.635 E(VDW )=410.135 E(ELEC)=-14782.751 | | E(HARM)=0.000 E(CDIH)=8.326 E(NCS )=0.000 E(NOE )=62.972 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=144.432 E(kin)=32.219 temperature=2.679 | | Etotal =130.409 grad(E)=0.292 E(BOND)=28.336 E(ANGL)=37.680 | | E(DIHE)=11.438 E(IMPR)=17.491 E(VDW )=49.621 E(ELEC)=110.551 | | E(HARM)=0.000 E(CDIH)=2.678 E(NCS )=0.000 E(NOE )=5.431 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 500933 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 501483 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 502086 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 502873 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-4810.337 E(kin)=4556.180 temperature=378.908 | | Etotal =-9366.517 grad(E)=29.747 E(BOND)=1495.374 E(ANGL)=1296.925 | | E(DIHE)=2030.065 E(IMPR)=260.850 E(VDW )=501.286 E(ELEC)=-15018.599 | | E(HARM)=0.000 E(CDIH)=8.422 E(NCS )=0.000 E(NOE )=59.161 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4759.567 E(kin)=4517.371 temperature=375.681 | | Etotal =-9276.939 grad(E)=29.955 E(BOND)=1521.881 E(ANGL)=1310.347 | | E(DIHE)=2040.499 E(IMPR)=266.449 E(VDW )=482.045 E(ELEC)=-14962.365 | | E(HARM)=0.000 E(CDIH)=8.585 E(NCS )=0.000 E(NOE )=55.620 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=19.285 E(kin)=27.414 temperature=2.280 | | Etotal =37.260 grad(E)=0.140 E(BOND)=21.106 E(ANGL)=25.135 | | E(DIHE)=10.142 E(IMPR)=9.158 E(VDW )=30.623 E(ELEC)=39.170 | | E(HARM)=0.000 E(CDIH)=3.338 E(NCS )=0.000 E(NOE )=4.971 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-4647.662 E(kin)=4526.693 temperature=376.456 | | Etotal =-9174.355 grad(E)=30.146 E(BOND)=1534.051 E(ANGL)=1329.990 | | E(DIHE)=2030.283 E(IMPR)=261.338 E(VDW )=428.112 E(ELEC)=-14827.655 | | E(HARM)=0.000 E(CDIH)=8.390 E(NCS )=0.000 E(NOE )=61.134 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=141.112 E(kin)=31.550 temperature=2.624 | | Etotal =128.879 grad(E)=0.284 E(BOND)=27.621 E(ANGL)=36.761 | | E(DIHE)=12.594 E(IMPR)=16.098 E(VDW )=55.233 E(ELEC)=124.895 | | E(HARM)=0.000 E(CDIH)=2.860 E(NCS )=0.000 E(NOE )=6.200 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 1.24516 22.35031 -5.66086 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 4034 SELRPN: 695 atoms have been selected out of 4034 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 4034 SELRPN: 695 atoms have been selected out of 4034 SELRPN: 695 atoms have been selected out of 4034 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4034 atoms have been selected out of 4034 SELRPN: 4034 atoms have been selected out of 4034 SELRPN: 4034 atoms have been selected out of 4034 SELRPN: 4034 atoms have been selected out of 4034 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 4034 SELRPN: 7 atoms have been selected out of 4034 SELRPN: 7 atoms have been selected out of 4034 SELRPN: 7 atoms have been selected out of 4034 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 4034 SELRPN: 8 atoms have been selected out of 4034 SELRPN: 8 atoms have been selected out of 4034 SELRPN: 8 atoms have been selected out of 4034 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 4034 SELRPN: 10 atoms have been selected out of 4034 SELRPN: 10 atoms have been selected out of 4034 SELRPN: 10 atoms have been selected out of 4034 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 4034 SELRPN: 3 atoms have been selected out of 4034 SELRPN: 3 atoms have been selected out of 4034 SELRPN: 3 atoms have been selected out of 4034 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 81 atoms have been selected out of 4034 SELRPN: 90 atoms have been selected out of 4034 SELRPN: 90 atoms have been selected out of 4034 SELRPN: 81 atoms have been selected out of 4034 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 89 atoms have been selected out of 4034 SELRPN: 90 atoms have been selected out of 4034 SELRPN: 90 atoms have been selected out of 4034 SELRPN: 90 atoms have been selected out of 4034 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 87 atoms have been selected out of 4034 SELRPN: 90 atoms have been selected out of 4034 SELRPN: 90 atoms have been selected out of 4034 SELRPN: 90 atoms have been selected out of 4034 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 90 atoms have been selected out of 4034 SELRPN: 90 atoms have been selected out of 4034 SELRPN: 90 atoms have been selected out of 4034 SELRPN: 90 atoms have been selected out of 4034 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 21 atoms have been selected out of 4034 SELRPN: 90 atoms have been selected out of 4034 SELRPN: 90 atoms have been selected out of 4034 SELRPN: 90 atoms have been selected out of 4034 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4034 atoms have been selected out of 4034 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4034 atoms have been selected out of 4034 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4034 atoms have been selected out of 4034 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= 12102 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 1.24516 22.35031 -5.66086 velocity [A/ps] : -0.03274 -0.03864 0.00544 ang. mom. [amu A/ps] : 32469.25142-162008.36859-149926.88255 kin. ener. [Kcal/mol] : 0.62536 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 1.24516 22.35031 -5.66086 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)=-4969.674 E(kin)=4278.039 temperature=355.777 | | Etotal =-9247.714 grad(E)=29.681 E(BOND)=1471.403 E(ANGL)=1335.359 | | E(DIHE)=2030.065 E(IMPR)=365.191 E(VDW )=501.286 E(ELEC)=-15018.599 | | E(HARM)=0.000 E(CDIH)=8.422 E(NCS )=0.000 E(NOE )=59.161 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 502853 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 502523 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 502431 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 502173 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-5370.827 E(kin)=4254.395 temperature=353.811 | | Etotal =-9625.222 grad(E)=28.855 E(BOND)=1422.119 E(ANGL)=1238.021 | | E(DIHE)=2045.636 E(IMPR)=239.217 E(VDW )=410.797 E(ELEC)=-15048.920 | | E(HARM)=0.000 E(CDIH)=8.137 E(NCS )=0.000 E(NOE )=59.771 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5227.609 E(kin)=4257.142 temperature=354.039 | | Etotal =-9484.751 grad(E)=29.307 E(BOND)=1467.385 E(ANGL)=1261.943 | | E(DIHE)=2043.826 E(IMPR)=271.062 E(VDW )=472.972 E(ELEC)=-15063.348 | | E(HARM)=0.000 E(CDIH)=8.062 E(NCS )=0.000 E(NOE )=53.346 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=115.613 E(kin)=33.391 temperature=2.777 | | Etotal =92.816 grad(E)=0.228 E(BOND)=26.204 E(ANGL)=27.968 | | E(DIHE)=7.301 E(IMPR)=26.022 E(VDW )=25.800 E(ELEC)=38.041 | | E(HARM)=0.000 E(CDIH)=2.205 E(NCS )=0.000 E(NOE )=3.758 | | 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 501915 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 501752 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 501561 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-5387.965 E(kin)=4217.201 temperature=350.718 | | Etotal =-9605.166 grad(E)=28.915 E(BOND)=1412.083 E(ANGL)=1235.391 | | E(DIHE)=2056.494 E(IMPR)=235.123 E(VDW )=496.350 E(ELEC)=-15104.534 | | E(HARM)=0.000 E(CDIH)=11.823 E(NCS )=0.000 E(NOE )=52.105 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5407.668 E(kin)=4209.794 temperature=350.102 | | Etotal =-9617.462 grad(E)=29.042 E(BOND)=1451.304 E(ANGL)=1248.238 | | E(DIHE)=2052.617 E(IMPR)=240.204 E(VDW )=448.501 E(ELEC)=-15130.028 | | E(HARM)=0.000 E(CDIH)=7.150 E(NCS )=0.000 E(NOE )=64.553 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=15.879 E(kin)=23.441 temperature=1.949 | | Etotal =25.504 grad(E)=0.192 E(BOND)=29.458 E(ANGL)=16.379 | | E(DIHE)=7.201 E(IMPR)=10.679 E(VDW )=32.313 E(ELEC)=40.662 | | E(HARM)=0.000 E(CDIH)=1.886 E(NCS )=0.000 E(NOE )=8.892 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-5317.639 E(kin)=4233.468 temperature=352.070 | | Etotal =-9551.107 grad(E)=29.174 E(BOND)=1459.345 E(ANGL)=1255.090 | | E(DIHE)=2048.221 E(IMPR)=255.633 E(VDW )=460.737 E(ELEC)=-15096.688 | | E(HARM)=0.000 E(CDIH)=7.606 E(NCS )=0.000 E(NOE )=58.949 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=122.125 E(kin)=37.319 temperature=3.104 | | Etotal =95.056 grad(E)=0.249 E(BOND)=29.015 E(ANGL)=23.920 | | E(DIHE)=8.479 E(IMPR)=25.172 E(VDW )=31.695 E(ELEC)=51.593 | | E(HARM)=0.000 E(CDIH)=2.102 E(NCS )=0.000 E(NOE )=8.832 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 501683 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 501837 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 502028 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 502096 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-5444.588 E(kin)=4257.356 temperature=354.057 | | Etotal =-9701.944 grad(E)=28.870 E(BOND)=1449.582 E(ANGL)=1235.550 | | E(DIHE)=2047.018 E(IMPR)=238.294 E(VDW )=604.830 E(ELEC)=-15323.188 | | E(HARM)=0.000 E(CDIH)=4.709 E(NCS )=0.000 E(NOE )=41.261 | | 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)=-5397.320 E(kin)=4217.269 temperature=350.723 | | Etotal =-9614.590 grad(E)=29.066 E(BOND)=1456.639 E(ANGL)=1232.458 | | E(DIHE)=2060.215 E(IMPR)=243.723 E(VDW )=543.586 E(ELEC)=-15211.560 | | E(HARM)=0.000 E(CDIH)=6.541 E(NCS )=0.000 E(NOE )=53.808 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=21.393 E(kin)=31.469 temperature=2.617 | | Etotal =39.918 grad(E)=0.173 E(BOND)=28.884 E(ANGL)=21.040 | | E(DIHE)=8.820 E(IMPR)=11.582 E(VDW )=29.465 E(ELEC)=59.324 | | E(HARM)=0.000 E(CDIH)=2.304 E(NCS )=0.000 E(NOE )=4.719 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-5344.199 E(kin)=4228.068 temperature=351.621 | | Etotal =-9572.268 grad(E)=29.138 E(BOND)=1458.443 E(ANGL)=1247.546 | | E(DIHE)=2052.219 E(IMPR)=251.663 E(VDW )=488.353 E(ELEC)=-15134.979 | | E(HARM)=0.000 E(CDIH)=7.251 E(NCS )=0.000 E(NOE )=57.235 | | 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 150 steps ----------------------- | E(kin)+E(total)=107.269 E(kin)=36.289 temperature=3.018 | | Etotal =86.316 grad(E)=0.232 E(BOND)=28.999 E(ANGL)=25.354 | | E(DIHE)=10.287 E(IMPR)=22.331 E(VDW )=49.844 E(ELEC)=76.681 | | E(HARM)=0.000 E(CDIH)=2.228 E(NCS )=0.000 E(NOE )=8.081 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 502262 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 502756 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 503219 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-5560.161 E(kin)=4217.808 temperature=350.768 | | Etotal =-9777.969 grad(E)=28.858 E(BOND)=1444.729 E(ANGL)=1230.772 | | E(DIHE)=2043.509 E(IMPR)=234.085 E(VDW )=554.285 E(ELEC)=-15334.884 | | E(HARM)=0.000 E(CDIH)=5.591 E(NCS )=0.000 E(NOE )=43.944 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5547.873 E(kin)=4221.607 temperature=351.084 | | Etotal =-9769.480 grad(E)=28.808 E(BOND)=1442.330 E(ANGL)=1228.404 | | E(DIHE)=2044.338 E(IMPR)=238.555 E(VDW )=538.417 E(ELEC)=-15319.973 | | E(HARM)=0.000 E(CDIH)=7.394 E(NCS )=0.000 E(NOE )=51.055 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=37.854 E(kin)=26.953 temperature=2.241 | | Etotal =30.221 grad(E)=0.148 E(BOND)=26.464 E(ANGL)=20.795 | | E(DIHE)=9.177 E(IMPR)=11.628 E(VDW )=31.418 E(ELEC)=32.327 | | E(HARM)=0.000 E(CDIH)=2.513 E(NCS )=0.000 E(NOE )=3.987 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-5395.118 E(kin)=4226.453 temperature=351.487 | | Etotal =-9621.571 grad(E)=29.056 E(BOND)=1454.415 E(ANGL)=1242.761 | | E(DIHE)=2050.249 E(IMPR)=248.386 E(VDW )=500.869 E(ELEC)=-15181.227 | | E(HARM)=0.000 E(CDIH)=7.287 E(NCS )=0.000 E(NOE )=55.690 | | E(COUP)=0.000 E(CARB)=0.000 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)=129.484 E(kin)=34.309 temperature=2.853 | | Etotal =114.493 grad(E)=0.258 E(BOND)=29.232 E(ANGL)=25.670 | | E(DIHE)=10.586 E(IMPR)=20.977 E(VDW )=50.794 E(ELEC)=105.300 | | E(HARM)=0.000 E(CDIH)=2.304 E(NCS )=0.000 E(NOE )=7.753 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 1.24516 22.35031 -5.66086 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 4034 SELRPN: 695 atoms have been selected out of 4034 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 4034 SELRPN: 695 atoms have been selected out of 4034 SELRPN: 695 atoms have been selected out of 4034 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4034 atoms have been selected out of 4034 SELRPN: 4034 atoms have been selected out of 4034 SELRPN: 4034 atoms have been selected out of 4034 SELRPN: 4034 atoms have been selected out of 4034 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 4034 SELRPN: 7 atoms have been selected out of 4034 SELRPN: 7 atoms have been selected out of 4034 SELRPN: 7 atoms have been selected out of 4034 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 4034 SELRPN: 8 atoms have been selected out of 4034 SELRPN: 8 atoms have been selected out of 4034 SELRPN: 8 atoms have been selected out of 4034 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 4034 SELRPN: 10 atoms have been selected out of 4034 SELRPN: 10 atoms have been selected out of 4034 SELRPN: 10 atoms have been selected out of 4034 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 4034 SELRPN: 3 atoms have been selected out of 4034 SELRPN: 3 atoms have been selected out of 4034 SELRPN: 3 atoms have been selected out of 4034 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 81 atoms have been selected out of 4034 SELRPN: 90 atoms have been selected out of 4034 SELRPN: 90 atoms have been selected out of 4034 SELRPN: 81 atoms have been selected out of 4034 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 89 atoms have been selected out of 4034 SELRPN: 90 atoms have been selected out of 4034 SELRPN: 90 atoms have been selected out of 4034 SELRPN: 90 atoms have been selected out of 4034 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 87 atoms have been selected out of 4034 SELRPN: 90 atoms have been selected out of 4034 SELRPN: 90 atoms have been selected out of 4034 SELRPN: 90 atoms have been selected out of 4034 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 90 atoms have been selected out of 4034 SELRPN: 90 atoms have been selected out of 4034 SELRPN: 90 atoms have been selected out of 4034 SELRPN: 90 atoms have been selected out of 4034 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 21 atoms have been selected out of 4034 SELRPN: 90 atoms have been selected out of 4034 SELRPN: 90 atoms have been selected out of 4034 SELRPN: 90 atoms have been selected out of 4034 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4034 atoms have been selected out of 4034 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4034 atoms have been selected out of 4034 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4034 atoms have been selected out of 4034 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= 12102 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 1.24516 22.35031 -5.66086 velocity [A/ps] : 0.01346 -0.04555 0.04648 ang. mom. [amu A/ps] : -78182.59195 106236.11581 -39466.54972 kin. ener. [Kcal/mol] : 1.06445 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 1.24516 22.35031 -5.66086 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)=-5702.607 E(kin)=3966.793 temperature=329.893 | | Etotal =-9669.400 grad(E)=28.862 E(BOND)=1422.054 E(ANGL)=1268.382 | | E(DIHE)=2043.509 E(IMPR)=327.719 E(VDW )=554.285 E(ELEC)=-15334.884 | | E(HARM)=0.000 E(CDIH)=5.591 E(NCS )=0.000 E(NOE )=43.944 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 503201 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 503038 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 503163 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-6080.445 E(kin)=3938.021 temperature=327.500 | | Etotal =-10018.466 grad(E)=28.126 E(BOND)=1409.727 E(ANGL)=1156.682 | | E(DIHE)=2059.235 E(IMPR)=232.437 E(VDW )=518.999 E(ELEC)=-15455.220 | | E(HARM)=0.000 E(CDIH)=10.978 E(NCS )=0.000 E(NOE )=48.696 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5936.073 E(kin)=3954.378 temperature=328.860 | | Etotal =-9890.451 grad(E)=28.454 E(BOND)=1426.314 E(ANGL)=1172.782 | | E(DIHE)=2057.579 E(IMPR)=245.758 E(VDW )=529.571 E(ELEC)=-15384.973 | | E(HARM)=0.000 E(CDIH)=7.283 E(NCS )=0.000 E(NOE )=55.235 | | 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 50 steps ----------------------- | E(kin)+E(total)=113.614 E(kin)=35.753 temperature=2.973 | | Etotal =99.946 grad(E)=0.296 E(BOND)=33.982 E(ANGL)=40.963 | | E(DIHE)=7.914 E(IMPR)=24.920 E(VDW )=11.514 E(ELEC)=47.815 | | E(HARM)=0.000 E(CDIH)=2.051 E(NCS )=0.000 E(NOE )=11.093 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 503247 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 503226 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 503357 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 503624 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-6156.616 E(kin)=3937.355 temperature=327.445 | | Etotal =-10093.970 grad(E)=27.813 E(BOND)=1413.953 E(ANGL)=1125.523 | | E(DIHE)=2065.775 E(IMPR)=231.659 E(VDW )=560.798 E(ELEC)=-15549.594 | | E(HARM)=0.000 E(CDIH)=5.553 E(NCS )=0.000 E(NOE )=52.364 | | 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)=-6124.018 E(kin)=3916.807 temperature=325.736 | | Etotal =-10040.826 grad(E)=28.084 E(BOND)=1399.015 E(ANGL)=1143.696 | | E(DIHE)=2056.339 E(IMPR)=235.688 E(VDW )=532.894 E(ELEC)=-15471.548 | | E(HARM)=0.000 E(CDIH)=6.031 E(NCS )=0.000 E(NOE )=57.060 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=18.601 E(kin)=28.028 temperature=2.331 | | Etotal =32.059 grad(E)=0.226 E(BOND)=29.511 E(ANGL)=17.196 | | E(DIHE)=7.205 E(IMPR)=9.408 E(VDW )=10.887 E(ELEC)=41.124 | | E(HARM)=0.000 E(CDIH)=2.295 E(NCS )=0.000 E(NOE )=5.999 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-6030.046 E(kin)=3935.593 temperature=327.298 | | Etotal =-9965.638 grad(E)=28.269 E(BOND)=1412.665 E(ANGL)=1158.239 | | E(DIHE)=2056.959 E(IMPR)=240.723 E(VDW )=531.232 E(ELEC)=-15428.260 | | E(HARM)=0.000 E(CDIH)=6.657 E(NCS )=0.000 E(NOE )=56.148 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=124.330 E(kin)=37.213 temperature=3.095 | | Etotal =105.649 grad(E)=0.322 E(BOND)=34.629 E(ANGL)=34.617 | | E(DIHE)=7.593 E(IMPR)=19.497 E(VDW )=11.327 E(ELEC)=62.149 | | E(HARM)=0.000 E(CDIH)=2.264 E(NCS )=0.000 E(NOE )=8.964 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 503977 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 504319 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 504665 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-6308.738 E(kin)=3905.693 temperature=324.811 | | Etotal =-10214.431 grad(E)=27.790 E(BOND)=1366.494 E(ANGL)=1097.029 | | E(DIHE)=2073.243 E(IMPR)=197.603 E(VDW )=503.224 E(ELEC)=-15517.714 | | E(HARM)=0.000 E(CDIH)=10.351 E(NCS )=0.000 E(NOE )=55.339 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6226.053 E(kin)=3926.120 temperature=326.510 | | Etotal =-10152.173 grad(E)=27.901 E(BOND)=1386.174 E(ANGL)=1144.892 | | E(DIHE)=2073.950 E(IMPR)=219.902 E(VDW )=527.234 E(ELEC)=-15572.529 | | E(HARM)=0.000 E(CDIH)=5.089 E(NCS )=0.000 E(NOE )=63.114 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=42.586 E(kin)=21.150 temperature=1.759 | | Etotal =48.981 grad(E)=0.163 E(BOND)=24.340 E(ANGL)=24.449 | | E(DIHE)=9.886 E(IMPR)=15.307 E(VDW )=41.648 E(ELEC)=35.364 | | E(HARM)=0.000 E(CDIH)=2.133 E(NCS )=0.000 E(NOE )=7.405 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-6095.382 E(kin)=3932.435 temperature=327.035 | | Etotal =-10027.817 grad(E)=28.146 E(BOND)=1403.834 E(ANGL)=1153.790 | | E(DIHE)=2062.622 E(IMPR)=233.783 E(VDW )=529.900 E(ELEC)=-15476.350 | | E(HARM)=0.000 E(CDIH)=6.134 E(NCS )=0.000 E(NOE )=58.470 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=139.453 E(kin)=33.049 temperature=2.749 | | Etotal =126.385 grad(E)=0.328 E(BOND)=33.954 E(ANGL)=32.214 | | E(DIHE)=11.626 E(IMPR)=20.685 E(VDW )=25.832 E(ELEC)=87.276 | | E(HARM)=0.000 E(CDIH)=2.341 E(NCS )=0.000 E(NOE )=9.090 | | 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 505211 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 505796 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 506834 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 507660 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-6283.208 E(kin)=3895.207 temperature=323.939 | | Etotal =-10178.415 grad(E)=28.013 E(BOND)=1378.701 E(ANGL)=1091.884 | | E(DIHE)=2060.603 E(IMPR)=237.413 E(VDW )=598.999 E(ELEC)=-15603.471 | | E(HARM)=0.000 E(CDIH)=6.338 E(NCS )=0.000 E(NOE )=51.117 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6300.217 E(kin)=3904.470 temperature=324.710 | | Etotal =-10204.687 grad(E)=27.830 E(BOND)=1384.693 E(ANGL)=1111.522 | | E(DIHE)=2051.016 E(IMPR)=212.102 E(VDW )=557.815 E(ELEC)=-15585.699 | | E(HARM)=0.000 E(CDIH)=7.714 E(NCS )=0.000 E(NOE )=56.151 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=14.403 E(kin)=22.571 temperature=1.877 | | Etotal =25.531 grad(E)=0.142 E(BOND)=30.201 E(ANGL)=19.804 | | E(DIHE)=11.398 E(IMPR)=12.590 E(VDW )=28.288 E(ELEC)=23.764 | | E(HARM)=0.000 E(CDIH)=2.272 E(NCS )=0.000 E(NOE )=4.418 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-6146.590 E(kin)=3925.444 temperature=326.454 | | Etotal =-10072.034 grad(E)=28.067 E(BOND)=1399.049 E(ANGL)=1143.223 | | E(DIHE)=2059.721 E(IMPR)=228.363 E(VDW )=536.878 E(ELEC)=-15503.687 | | E(HARM)=0.000 E(CDIH)=6.529 E(NCS )=0.000 E(NOE )=57.890 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=150.015 E(kin)=33.064 temperature=2.750 | | Etotal =134.195 grad(E)=0.324 E(BOND)=34.079 E(ANGL)=34.804 | | E(DIHE)=12.614 E(IMPR)=21.181 E(VDW )=29.097 E(ELEC)=89.978 | | E(HARM)=0.000 E(CDIH)=2.423 E(NCS )=0.000 E(NOE )=8.238 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 1.24516 22.35031 -5.66086 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 4034 SELRPN: 695 atoms have been selected out of 4034 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 4034 SELRPN: 695 atoms have been selected out of 4034 SELRPN: 695 atoms have been selected out of 4034 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4034 atoms have been selected out of 4034 SELRPN: 4034 atoms have been selected out of 4034 SELRPN: 4034 atoms have been selected out of 4034 SELRPN: 4034 atoms have been selected out of 4034 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 4034 SELRPN: 7 atoms have been selected out of 4034 SELRPN: 7 atoms have been selected out of 4034 SELRPN: 7 atoms have been selected out of 4034 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 4034 SELRPN: 8 atoms have been selected out of 4034 SELRPN: 8 atoms have been selected out of 4034 SELRPN: 8 atoms have been selected out of 4034 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 4034 SELRPN: 10 atoms have been selected out of 4034 SELRPN: 10 atoms have been selected out of 4034 SELRPN: 10 atoms have been selected out of 4034 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 4034 SELRPN: 3 atoms have been selected out of 4034 SELRPN: 3 atoms have been selected out of 4034 SELRPN: 3 atoms have been selected out of 4034 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 81 atoms have been selected out of 4034 SELRPN: 90 atoms have been selected out of 4034 SELRPN: 90 atoms have been selected out of 4034 SELRPN: 81 atoms have been selected out of 4034 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 89 atoms have been selected out of 4034 SELRPN: 90 atoms have been selected out of 4034 SELRPN: 90 atoms have been selected out of 4034 SELRPN: 90 atoms have been selected out of 4034 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 87 atoms have been selected out of 4034 SELRPN: 90 atoms have been selected out of 4034 SELRPN: 90 atoms have been selected out of 4034 SELRPN: 90 atoms have been selected out of 4034 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 90 atoms have been selected out of 4034 SELRPN: 90 atoms have been selected out of 4034 SELRPN: 90 atoms have been selected out of 4034 SELRPN: 90 atoms have been selected out of 4034 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 21 atoms have been selected out of 4034 SELRPN: 90 atoms have been selected out of 4034 SELRPN: 90 atoms have been selected out of 4034 SELRPN: 90 atoms have been selected out of 4034 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4034 atoms have been selected out of 4034 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4034 atoms have been selected out of 4034 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4034 atoms have been selected out of 4034 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= 12102 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 1.24516 22.35031 -5.66086 velocity [A/ps] : 0.04475 0.04982 0.00533 ang. mom. [amu A/ps] : 94144.69648 159792.69676 31729.92794 kin. ener. [Kcal/mol] : 1.08766 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 1.24516 22.35031 -5.66086 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)=-6437.050 E(kin)=3638.361 temperature=302.579 | | Etotal =-10075.411 grad(E)=28.124 E(BOND)=1355.848 E(ANGL)=1125.273 | | E(DIHE)=2060.603 E(IMPR)=329.881 E(VDW )=598.999 E(ELEC)=-15603.471 | | E(HARM)=0.000 E(CDIH)=6.338 E(NCS )=0.000 E(NOE )=51.117 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 507815 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 507918 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 508165 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-6833.429 E(kin)=3697.904 temperature=307.531 | | Etotal =-10531.333 grad(E)=26.663 E(BOND)=1275.869 E(ANGL)=1026.194 | | E(DIHE)=2066.582 E(IMPR)=206.448 E(VDW )=509.470 E(ELEC)=-15681.835 | | E(HARM)=0.000 E(CDIH)=5.315 E(NCS )=0.000 E(NOE )=60.625 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6673.510 E(kin)=3656.604 temperature=304.096 | | Etotal =-10330.114 grad(E)=27.243 E(BOND)=1329.996 E(ANGL)=1076.475 | | E(DIHE)=2052.060 E(IMPR)=217.248 E(VDW )=569.055 E(ELEC)=-15638.507 | | E(HARM)=0.000 E(CDIH)=8.028 E(NCS )=0.000 E(NOE )=55.532 | | 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)=117.066 E(kin)=32.606 temperature=2.712 | | Etotal =106.218 grad(E)=0.276 E(BOND)=46.152 E(ANGL)=32.043 | | E(DIHE)=12.348 E(IMPR)=25.566 E(VDW )=30.292 E(ELEC)=37.706 | | E(HARM)=0.000 E(CDIH)=2.341 E(NCS )=0.000 E(NOE )=7.575 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 508458 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 508979 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 509592 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-6929.131 E(kin)=3582.001 temperature=297.892 | | Etotal =-10511.132 grad(E)=27.034 E(BOND)=1324.075 E(ANGL)=1063.093 | | E(DIHE)=2042.508 E(IMPR)=199.889 E(VDW )=554.818 E(ELEC)=-15756.420 | | E(HARM)=0.000 E(CDIH)=3.098 E(NCS )=0.000 E(NOE )=57.806 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6882.962 E(kin)=3617.133 temperature=300.814 | | Etotal =-10500.095 grad(E)=26.866 E(BOND)=1311.403 E(ANGL)=1057.867 | | E(DIHE)=2056.409 E(IMPR)=207.961 E(VDW )=519.982 E(ELEC)=-15720.306 | | E(HARM)=0.000 E(CDIH)=4.375 E(NCS )=0.000 E(NOE )=62.214 | | 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)=25.943 E(kin)=27.062 temperature=2.251 | | Etotal =36.698 grad(E)=0.182 E(BOND)=38.758 E(ANGL)=26.840 | | E(DIHE)=9.887 E(IMPR)=11.060 E(VDW )=18.699 E(ELEC)=32.965 | | E(HARM)=0.000 E(CDIH)=1.642 E(NCS )=0.000 E(NOE )=9.332 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-6778.236 E(kin)=3636.868 temperature=302.455 | | Etotal =-10415.104 grad(E)=27.054 E(BOND)=1320.700 E(ANGL)=1067.171 | | E(DIHE)=2054.234 E(IMPR)=212.605 E(VDW )=544.518 E(ELEC)=-15679.407 | | E(HARM)=0.000 E(CDIH)=6.201 E(NCS )=0.000 E(NOE )=58.873 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=134.745 E(kin)=35.878 temperature=2.984 | | Etotal =116.353 grad(E)=0.300 E(BOND)=43.618 E(ANGL)=30.986 | | E(DIHE)=11.395 E(IMPR)=20.237 E(VDW )=35.152 E(ELEC)=54.102 | | E(HARM)=0.000 E(CDIH)=2.724 E(NCS )=0.000 E(NOE )=9.132 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 509948 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 510540 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 511081 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 511823 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-6989.198 E(kin)=3612.273 temperature=300.410 | | Etotal =-10601.471 grad(E)=27.085 E(BOND)=1364.615 E(ANGL)=1032.053 | | E(DIHE)=2066.822 E(IMPR)=193.351 E(VDW )=659.773 E(ELEC)=-15963.790 | | E(HARM)=0.000 E(CDIH)=4.613 E(NCS )=0.000 E(NOE )=41.091 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6949.572 E(kin)=3616.024 temperature=300.722 | | Etotal =-10565.596 grad(E)=26.776 E(BOND)=1307.745 E(ANGL)=1034.854 | | E(DIHE)=2057.762 E(IMPR)=205.500 E(VDW )=615.164 E(ELEC)=-15853.176 | | E(HARM)=0.000 E(CDIH)=5.938 E(NCS )=0.000 E(NOE )=60.617 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=24.246 E(kin)=27.047 temperature=2.249 | | Etotal =38.268 grad(E)=0.282 E(BOND)=32.926 E(ANGL)=19.322 | | E(DIHE)=6.995 E(IMPR)=7.489 E(VDW )=42.511 E(ELEC)=67.146 | | E(HARM)=0.000 E(CDIH)=1.568 E(NCS )=0.000 E(NOE )=9.698 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-6835.348 E(kin)=3629.920 temperature=301.877 | | Etotal =-10465.268 grad(E)=26.962 E(BOND)=1316.382 E(ANGL)=1056.399 | | E(DIHE)=2055.410 E(IMPR)=210.236 E(VDW )=568.067 E(ELEC)=-15737.330 | | E(HARM)=0.000 E(CDIH)=6.114 E(NCS )=0.000 E(NOE )=59.454 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=137.199 E(kin)=34.620 temperature=2.879 | | Etotal =120.608 grad(E)=0.322 E(BOND)=40.829 E(ANGL)=31.569 | | E(DIHE)=10.278 E(IMPR)=17.405 E(VDW )=50.351 E(ELEC)=100.818 | | E(HARM)=0.000 E(CDIH)=2.405 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 512477 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 513270 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 514233 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-7012.544 E(kin)=3592.581 temperature=298.772 | | Etotal =-10605.125 grad(E)=27.073 E(BOND)=1334.363 E(ANGL)=1041.013 | | E(DIHE)=2063.167 E(IMPR)=208.937 E(VDW )=630.180 E(ELEC)=-15943.447 | | E(HARM)=0.000 E(CDIH)=4.852 E(NCS )=0.000 E(NOE )=55.811 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7001.595 E(kin)=3609.995 temperature=300.220 | | Etotal =-10611.590 grad(E)=26.623 E(BOND)=1301.313 E(ANGL)=1043.318 | | E(DIHE)=2055.487 E(IMPR)=203.432 E(VDW )=640.699 E(ELEC)=-15915.306 | | E(HARM)=0.000 E(CDIH)=5.086 E(NCS )=0.000 E(NOE )=54.380 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=8.505 E(kin)=24.181 temperature=2.011 | | Etotal =26.089 grad(E)=0.297 E(BOND)=33.939 E(ANGL)=26.194 | | E(DIHE)=6.891 E(IMPR)=10.437 E(VDW )=25.064 E(ELEC)=36.428 | | E(HARM)=0.000 E(CDIH)=1.122 E(NCS )=0.000 E(NOE )=6.096 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-6876.910 E(kin)=3624.939 temperature=301.463 | | Etotal =-10501.849 grad(E)=26.877 E(BOND)=1312.614 E(ANGL)=1053.128 | | E(DIHE)=2055.429 E(IMPR)=208.535 E(VDW )=586.225 E(ELEC)=-15781.824 | | E(HARM)=0.000 E(CDIH)=5.857 E(NCS )=0.000 E(NOE )=58.186 | | 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 200 steps ----------------------- | E(kin)+E(total)=138.989 E(kin)=33.459 temperature=2.783 | | Etotal =122.859 grad(E)=0.348 E(BOND)=39.759 E(ANGL)=30.840 | | E(DIHE)=9.545 E(IMPR)=16.221 E(VDW )=55.205 E(ELEC)=117.873 | | E(HARM)=0.000 E(CDIH)=2.202 E(NCS )=0.000 E(NOE )=8.935 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 1.24516 22.35031 -5.66086 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 4034 SELRPN: 695 atoms have been selected out of 4034 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 4034 SELRPN: 695 atoms have been selected out of 4034 SELRPN: 695 atoms have been selected out of 4034 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4034 atoms have been selected out of 4034 SELRPN: 4034 atoms have been selected out of 4034 SELRPN: 4034 atoms have been selected out of 4034 SELRPN: 4034 atoms have been selected out of 4034 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 4034 SELRPN: 7 atoms have been selected out of 4034 SELRPN: 7 atoms have been selected out of 4034 SELRPN: 7 atoms have been selected out of 4034 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 4034 SELRPN: 8 atoms have been selected out of 4034 SELRPN: 8 atoms have been selected out of 4034 SELRPN: 8 atoms have been selected out of 4034 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 4034 SELRPN: 10 atoms have been selected out of 4034 SELRPN: 10 atoms have been selected out of 4034 SELRPN: 10 atoms have been selected out of 4034 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 4034 SELRPN: 3 atoms have been selected out of 4034 SELRPN: 3 atoms have been selected out of 4034 SELRPN: 3 atoms have been selected out of 4034 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 81 atoms have been selected out of 4034 SELRPN: 90 atoms have been selected out of 4034 SELRPN: 90 atoms have been selected out of 4034 SELRPN: 81 atoms have been selected out of 4034 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 89 atoms have been selected out of 4034 SELRPN: 90 atoms have been selected out of 4034 SELRPN: 90 atoms have been selected out of 4034 SELRPN: 90 atoms have been selected out of 4034 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 87 atoms have been selected out of 4034 SELRPN: 90 atoms have been selected out of 4034 SELRPN: 90 atoms have been selected out of 4034 SELRPN: 90 atoms have been selected out of 4034 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 90 atoms have been selected out of 4034 SELRPN: 90 atoms have been selected out of 4034 SELRPN: 90 atoms have been selected out of 4034 SELRPN: 90 atoms have been selected out of 4034 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 21 atoms have been selected out of 4034 SELRPN: 90 atoms have been selected out of 4034 SELRPN: 90 atoms have been selected out of 4034 SELRPN: 90 atoms have been selected out of 4034 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4034 atoms have been selected out of 4034 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4034 atoms have been selected out of 4034 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4034 atoms have been selected out of 4034 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= 12102 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 1.24516 22.35031 -5.66086 velocity [A/ps] : 0.00049 -0.05757 0.01620 ang. mom. [amu A/ps] : -46691.61224 113291.20372 155331.06592 kin. ener. [Kcal/mol] : 0.86218 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 1.24516 22.35031 -5.66086 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)=-7227.353 E(kin)=3301.311 temperature=274.549 | | Etotal =-10528.664 grad(E)=27.255 E(BOND)=1312.069 E(ANGL)=1073.886 | | E(DIHE)=2063.167 E(IMPR)=274.819 E(VDW )=630.180 E(ELEC)=-15943.447 | | E(HARM)=0.000 E(CDIH)=4.852 E(NCS )=0.000 E(NOE )=55.811 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 514668 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 514862 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 515005 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-7558.936 E(kin)=3326.159 temperature=276.615 | | Etotal =-10885.094 grad(E)=26.167 E(BOND)=1277.795 E(ANGL)=949.650 | | E(DIHE)=2056.383 E(IMPR)=205.461 E(VDW )=638.515 E(ELEC)=-16073.087 | | E(HARM)=0.000 E(CDIH)=3.734 E(NCS )=0.000 E(NOE )=56.454 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7450.581 E(kin)=3347.532 temperature=278.393 | | Etotal =-10798.114 grad(E)=26.245 E(BOND)=1252.581 E(ANGL)=1006.690 | | E(DIHE)=2057.047 E(IMPR)=206.504 E(VDW )=629.578 E(ELEC)=-16009.551 | | E(HARM)=0.000 E(CDIH)=5.045 E(NCS )=0.000 E(NOE )=53.992 | | 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 50 steps ----------------------- | E(kin)+E(total)=107.799 E(kin)=36.020 temperature=2.996 | | Etotal =89.072 grad(E)=0.269 E(BOND)=41.477 E(ANGL)=32.952 | | E(DIHE)=5.209 E(IMPR)=13.772 E(VDW )=22.271 E(ELEC)=55.914 | | E(HARM)=0.000 E(CDIH)=2.188 E(NCS )=0.000 E(NOE )=3.070 | | 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 515111 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 515477 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 515899 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 516488 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-7654.796 E(kin)=3334.454 temperature=277.305 | | Etotal =-10989.251 grad(E)=25.492 E(BOND)=1214.465 E(ANGL)=961.863 | | E(DIHE)=2050.180 E(IMPR)=193.021 E(VDW )=643.461 E(ELEC)=-16109.964 | | E(HARM)=0.000 E(CDIH)=3.003 E(NCS )=0.000 E(NOE )=54.721 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7613.185 E(kin)=3317.827 temperature=275.922 | | Etotal =-10931.011 grad(E)=25.921 E(BOND)=1231.025 E(ANGL)=980.118 | | E(DIHE)=2047.829 E(IMPR)=197.892 E(VDW )=629.959 E(ELEC)=-16076.298 | | E(HARM)=0.000 E(CDIH)=5.508 E(NCS )=0.000 E(NOE )=52.956 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=25.451 E(kin)=22.518 temperature=1.873 | | Etotal =31.043 grad(E)=0.158 E(BOND)=42.057 E(ANGL)=19.204 | | E(DIHE)=4.035 E(IMPR)=9.024 E(VDW )=12.144 E(ELEC)=39.447 | | E(HARM)=0.000 E(CDIH)=2.119 E(NCS )=0.000 E(NOE )=7.892 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-7531.883 E(kin)=3332.679 temperature=277.158 | | Etotal =-10864.562 grad(E)=26.083 E(BOND)=1241.803 E(ANGL)=993.404 | | E(DIHE)=2052.438 E(IMPR)=202.198 E(VDW )=629.768 E(ELEC)=-16042.924 | | E(HARM)=0.000 E(CDIH)=5.277 E(NCS )=0.000 E(NOE )=53.474 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=112.890 E(kin)=33.509 temperature=2.787 | | Etotal =94.150 grad(E)=0.274 E(BOND)=43.136 E(ANGL)=30.064 | | E(DIHE)=6.554 E(IMPR)=12.413 E(VDW )=17.938 E(ELEC)=58.779 | | E(HARM)=0.000 E(CDIH)=2.166 E(NCS )=0.000 E(NOE )=6.011 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 516935 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 517483 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 518292 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-7711.960 E(kin)=3352.660 temperature=278.819 | | Etotal =-11064.620 grad(E)=25.659 E(BOND)=1194.423 E(ANGL)=965.825 | | E(DIHE)=2068.790 E(IMPR)=176.192 E(VDW )=676.685 E(ELEC)=-16221.118 | | E(HARM)=0.000 E(CDIH)=4.077 E(NCS )=0.000 E(NOE )=70.506 | | 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)=-7679.744 E(kin)=3314.886 temperature=275.678 | | Etotal =-10994.631 grad(E)=25.821 E(BOND)=1231.902 E(ANGL)=977.246 | | E(DIHE)=2048.410 E(IMPR)=198.022 E(VDW )=645.887 E(ELEC)=-16160.162 | | E(HARM)=0.000 E(CDIH)=6.096 E(NCS )=0.000 E(NOE )=57.969 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=12.157 E(kin)=17.674 temperature=1.470 | | Etotal =23.633 grad(E)=0.177 E(BOND)=43.997 E(ANGL)=20.179 | | E(DIHE)=7.255 E(IMPR)=8.144 E(VDW )=25.363 E(ELEC)=63.935 | | E(HARM)=0.000 E(CDIH)=1.765 E(NCS )=0.000 E(NOE )=5.897 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-7581.170 E(kin)=3326.748 temperature=276.664 | | Etotal =-10907.918 grad(E)=25.996 E(BOND)=1238.503 E(ANGL)=988.018 | | E(DIHE)=2051.095 E(IMPR)=200.806 E(VDW )=635.141 E(ELEC)=-16082.004 | | E(HARM)=0.000 E(CDIH)=5.550 E(NCS )=0.000 E(NOE )=54.972 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=115.775 E(kin)=30.381 temperature=2.527 | | Etotal =99.273 grad(E)=0.275 E(BOND)=43.675 E(ANGL)=28.219 | | E(DIHE)=7.056 E(IMPR)=11.345 E(VDW )=22.061 E(ELEC)=81.977 | | E(HARM)=0.000 E(CDIH)=2.077 E(NCS )=0.000 E(NOE )=6.338 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 518866 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 519374 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 520079 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 520927 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-7735.329 E(kin)=3315.874 temperature=275.760 | | Etotal =-11051.203 grad(E)=25.617 E(BOND)=1190.392 E(ANGL)=954.549 | | E(DIHE)=2033.865 E(IMPR)=204.795 E(VDW )=701.459 E(ELEC)=-16196.145 | | E(HARM)=0.000 E(CDIH)=7.257 E(NCS )=0.000 E(NOE )=52.626 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7748.847 E(kin)=3308.484 temperature=275.145 | | Etotal =-11057.331 grad(E)=25.728 E(BOND)=1225.462 E(ANGL)=961.057 | | E(DIHE)=2046.730 E(IMPR)=195.578 E(VDW )=667.462 E(ELEC)=-16217.655 | | E(HARM)=0.000 E(CDIH)=8.099 E(NCS )=0.000 E(NOE )=55.937 | | 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)=11.892 E(kin)=22.680 temperature=1.886 | | Etotal =22.327 grad(E)=0.167 E(BOND)=39.357 E(ANGL)=15.914 | | E(DIHE)=7.084 E(IMPR)=13.991 E(VDW )=23.151 E(ELEC)=38.346 | | E(HARM)=0.000 E(CDIH)=2.624 E(NCS )=0.000 E(NOE )=7.258 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-7623.089 E(kin)=3322.182 temperature=276.285 | | Etotal =-10945.272 grad(E)=25.929 E(BOND)=1235.242 E(ANGL)=981.278 | | E(DIHE)=2050.004 E(IMPR)=199.499 E(VDW )=643.221 E(ELEC)=-16115.916 | | E(HARM)=0.000 E(CDIH)=6.187 E(NCS )=0.000 E(NOE )=55.213 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=123.935 E(kin)=29.722 temperature=2.472 | | Etotal =108.175 grad(E)=0.278 E(BOND)=43.009 E(ANGL)=28.228 | | E(DIHE)=7.311 E(IMPR)=12.272 E(VDW )=26.360 E(ELEC)=94.117 | | E(HARM)=0.000 E(CDIH)=2.485 E(NCS )=0.000 E(NOE )=6.593 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 1.24516 22.35031 -5.66086 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 4034 SELRPN: 695 atoms have been selected out of 4034 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 4034 SELRPN: 695 atoms have been selected out of 4034 SELRPN: 695 atoms have been selected out of 4034 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4034 atoms have been selected out of 4034 SELRPN: 4034 atoms have been selected out of 4034 SELRPN: 4034 atoms have been selected out of 4034 SELRPN: 4034 atoms have been selected out of 4034 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 4034 SELRPN: 7 atoms have been selected out of 4034 SELRPN: 7 atoms have been selected out of 4034 SELRPN: 7 atoms have been selected out of 4034 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 4034 SELRPN: 8 atoms have been selected out of 4034 SELRPN: 8 atoms have been selected out of 4034 SELRPN: 8 atoms have been selected out of 4034 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 4034 SELRPN: 10 atoms have been selected out of 4034 SELRPN: 10 atoms have been selected out of 4034 SELRPN: 10 atoms have been selected out of 4034 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 4034 SELRPN: 3 atoms have been selected out of 4034 SELRPN: 3 atoms have been selected out of 4034 SELRPN: 3 atoms have been selected out of 4034 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 81 atoms have been selected out of 4034 SELRPN: 90 atoms have been selected out of 4034 SELRPN: 90 atoms have been selected out of 4034 SELRPN: 81 atoms have been selected out of 4034 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 89 atoms have been selected out of 4034 SELRPN: 90 atoms have been selected out of 4034 SELRPN: 90 atoms have been selected out of 4034 SELRPN: 90 atoms have been selected out of 4034 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 87 atoms have been selected out of 4034 SELRPN: 90 atoms have been selected out of 4034 SELRPN: 90 atoms have been selected out of 4034 SELRPN: 90 atoms have been selected out of 4034 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 90 atoms have been selected out of 4034 SELRPN: 90 atoms have been selected out of 4034 SELRPN: 90 atoms have been selected out of 4034 SELRPN: 90 atoms have been selected out of 4034 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 21 atoms have been selected out of 4034 SELRPN: 90 atoms have been selected out of 4034 SELRPN: 90 atoms have been selected out of 4034 SELRPN: 90 atoms have been selected out of 4034 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4034 atoms have been selected out of 4034 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4034 atoms have been selected out of 4034 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4034 atoms have been selected out of 4034 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= 12102 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 1.24516 22.35031 -5.66086 velocity [A/ps] : -0.03409 -0.01780 -0.01499 ang. mom. [amu A/ps] : -85701.38669 13585.43558 -59171.55582 kin. ener. [Kcal/mol] : 0.41065 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 1.24516 22.35031 -5.66086 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)=-7941.145 E(kin)=3037.192 temperature=252.584 | | Etotal =-10978.337 grad(E)=25.899 E(BOND)=1170.515 E(ANGL)=985.421 | | E(DIHE)=2033.865 E(IMPR)=266.666 E(VDW )=701.459 E(ELEC)=-16196.145 | | E(HARM)=0.000 E(CDIH)=7.257 E(NCS )=0.000 E(NOE )=52.626 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 521304 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 521518 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-8286.807 E(kin)=3045.088 temperature=253.240 | | Etotal =-11331.895 grad(E)=24.869 E(BOND)=1149.881 E(ANGL)=915.922 | | E(DIHE)=2049.099 E(IMPR)=192.630 E(VDW )=702.061 E(ELEC)=-16411.567 | | E(HARM)=0.000 E(CDIH)=4.312 E(NCS )=0.000 E(NOE )=65.768 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8170.549 E(kin)=3048.386 temperature=253.515 | | Etotal =-11218.936 grad(E)=25.192 E(BOND)=1199.667 E(ANGL)=914.917 | | E(DIHE)=2047.701 E(IMPR)=198.422 E(VDW )=685.540 E(ELEC)=-16334.327 | | E(HARM)=0.000 E(CDIH)=8.401 E(NCS )=0.000 E(NOE )=60.743 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=103.913 E(kin)=32.308 temperature=2.687 | | Etotal =82.966 grad(E)=0.249 E(BOND)=31.311 E(ANGL)=18.424 | | E(DIHE)=6.097 E(IMPR)=17.875 E(VDW )=19.761 E(ELEC)=64.974 | | E(HARM)=0.000 E(CDIH)=3.211 E(NCS )=0.000 E(NOE )=6.417 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 521593 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 521864 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 522144 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-8404.907 E(kin)=3013.136 temperature=250.583 | | Etotal =-11418.043 grad(E)=24.696 E(BOND)=1183.893 E(ANGL)=908.418 | | E(DIHE)=2050.055 E(IMPR)=186.712 E(VDW )=708.443 E(ELEC)=-16518.230 | | E(HARM)=0.000 E(CDIH)=3.491 E(NCS )=0.000 E(NOE )=59.175 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8342.857 E(kin)=3020.029 temperature=251.156 | | Etotal =-11362.886 grad(E)=24.831 E(BOND)=1178.341 E(ANGL)=906.987 | | E(DIHE)=2036.427 E(IMPR)=190.481 E(VDW )=704.418 E(ELEC)=-16448.500 | | E(HARM)=0.000 E(CDIH)=7.272 E(NCS )=0.000 E(NOE )=61.687 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=30.274 E(kin)=17.224 temperature=1.432 | | Etotal =36.323 grad(E)=0.144 E(BOND)=26.559 E(ANGL)=16.409 | | E(DIHE)=8.027 E(IMPR)=7.667 E(VDW )=10.544 E(ELEC)=38.460 | | E(HARM)=0.000 E(CDIH)=2.070 E(NCS )=0.000 E(NOE )=5.040 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-8256.703 E(kin)=3034.208 temperature=252.336 | | Etotal =-11290.911 grad(E)=25.011 E(BOND)=1189.004 E(ANGL)=910.952 | | E(DIHE)=2042.064 E(IMPR)=194.451 E(VDW )=694.979 E(ELEC)=-16391.413 | | E(HARM)=0.000 E(CDIH)=7.837 E(NCS )=0.000 E(NOE )=61.215 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=115.238 E(kin)=29.517 temperature=2.455 | | Etotal =96.342 grad(E)=0.272 E(BOND)=30.929 E(ANGL)=17.891 | | E(DIHE)=9.087 E(IMPR)=14.315 E(VDW )=18.437 E(ELEC)=78.161 | | E(HARM)=0.000 E(CDIH)=2.760 E(NCS )=0.000 E(NOE )=5.789 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 522540 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 523073 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 523246 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 523630 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-8464.947 E(kin)=2970.898 temperature=247.071 | | Etotal =-11435.846 grad(E)=24.547 E(BOND)=1142.178 E(ANGL)=886.717 | | E(DIHE)=2022.390 E(IMPR)=178.745 E(VDW )=722.788 E(ELEC)=-16457.352 | | E(HARM)=0.000 E(CDIH)=10.039 E(NCS )=0.000 E(NOE )=58.650 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8446.695 E(kin)=3012.072 temperature=250.495 | | Etotal =-11458.766 grad(E)=24.607 E(BOND)=1162.945 E(ANGL)=890.270 | | E(DIHE)=2028.665 E(IMPR)=188.348 E(VDW )=722.042 E(ELEC)=-16516.648 | | E(HARM)=0.000 E(CDIH)=6.656 E(NCS )=0.000 E(NOE )=58.956 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=27.495 E(kin)=20.035 temperature=1.666 | | Etotal =29.589 grad(E)=0.124 E(BOND)=33.718 E(ANGL)=17.570 | | E(DIHE)=10.109 E(IMPR)=7.253 E(VDW )=10.814 E(ELEC)=42.652 | | E(HARM)=0.000 E(CDIH)=1.908 E(NCS )=0.000 E(NOE )=5.647 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-8320.034 E(kin)=3026.829 temperature=251.722 | | Etotal =-11346.863 grad(E)=24.876 E(BOND)=1180.318 E(ANGL)=904.058 | | E(DIHE)=2037.598 E(IMPR)=192.417 E(VDW )=704.000 E(ELEC)=-16433.158 | | E(HARM)=0.000 E(CDIH)=7.443 E(NCS )=0.000 E(NOE )=60.462 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=130.869 E(kin)=28.697 temperature=2.387 | | Etotal =112.875 grad(E)=0.301 E(BOND)=34.170 E(ANGL)=20.281 | | E(DIHE)=11.358 E(IMPR)=12.744 E(VDW )=20.697 E(ELEC)=90.358 | | E(HARM)=0.000 E(CDIH)=2.569 E(NCS )=0.000 E(NOE )=5.840 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 524303 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 524740 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 525218 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-8484.635 E(kin)=3030.604 temperature=252.036 | | Etotal =-11515.239 grad(E)=24.641 E(BOND)=1196.841 E(ANGL)=880.048 | | E(DIHE)=2041.850 E(IMPR)=191.083 E(VDW )=743.240 E(ELEC)=-16627.421 | | E(HARM)=0.000 E(CDIH)=6.707 E(NCS )=0.000 E(NOE )=52.413 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8449.065 E(kin)=3010.554 temperature=250.369 | | Etotal =-11459.619 grad(E)=24.580 E(BOND)=1168.246 E(ANGL)=892.783 | | E(DIHE)=2031.382 E(IMPR)=192.030 E(VDW )=736.482 E(ELEC)=-16546.993 | | E(HARM)=0.000 E(CDIH)=7.035 E(NCS )=0.000 E(NOE )=59.416 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=11.879 E(kin)=25.310 temperature=2.105 | | Etotal =29.153 grad(E)=0.145 E(BOND)=33.831 E(ANGL)=22.443 | | E(DIHE)=10.345 E(IMPR)=6.675 E(VDW )=30.096 E(ELEC)=60.107 | | E(HARM)=0.000 E(CDIH)=2.100 E(NCS )=0.000 E(NOE )=4.425 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-8352.292 E(kin)=3022.760 temperature=251.384 | | Etotal =-11375.052 grad(E)=24.802 E(BOND)=1177.300 E(ANGL)=901.239 | | E(DIHE)=2036.044 E(IMPR)=192.320 E(VDW )=712.121 E(ELEC)=-16461.617 | | E(HARM)=0.000 E(CDIH)=7.341 E(NCS )=0.000 E(NOE )=60.200 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=126.499 E(kin)=28.766 temperature=2.392 | | Etotal =110.236 grad(E)=0.300 E(BOND)=34.484 E(ANGL)=21.407 | | E(DIHE)=11.435 E(IMPR)=11.532 E(VDW )=27.305 E(ELEC)=97.243 | | E(HARM)=0.000 E(CDIH)=2.467 E(NCS )=0.000 E(NOE )=5.539 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 1.24516 22.35031 -5.66086 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 4034 SELRPN: 695 atoms have been selected out of 4034 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 4034 SELRPN: 695 atoms have been selected out of 4034 SELRPN: 695 atoms have been selected out of 4034 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4034 atoms have been selected out of 4034 SELRPN: 4034 atoms have been selected out of 4034 SELRPN: 4034 atoms have been selected out of 4034 SELRPN: 4034 atoms have been selected out of 4034 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 4034 SELRPN: 7 atoms have been selected out of 4034 SELRPN: 7 atoms have been selected out of 4034 SELRPN: 7 atoms have been selected out of 4034 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 4034 SELRPN: 8 atoms have been selected out of 4034 SELRPN: 8 atoms have been selected out of 4034 SELRPN: 8 atoms have been selected out of 4034 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 4034 SELRPN: 10 atoms have been selected out of 4034 SELRPN: 10 atoms have been selected out of 4034 SELRPN: 10 atoms have been selected out of 4034 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 4034 SELRPN: 3 atoms have been selected out of 4034 SELRPN: 3 atoms have been selected out of 4034 SELRPN: 3 atoms have been selected out of 4034 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 81 atoms have been selected out of 4034 SELRPN: 90 atoms have been selected out of 4034 SELRPN: 90 atoms have been selected out of 4034 SELRPN: 81 atoms have been selected out of 4034 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 89 atoms have been selected out of 4034 SELRPN: 90 atoms have been selected out of 4034 SELRPN: 90 atoms have been selected out of 4034 SELRPN: 90 atoms have been selected out of 4034 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 87 atoms have been selected out of 4034 SELRPN: 90 atoms have been selected out of 4034 SELRPN: 90 atoms have been selected out of 4034 SELRPN: 90 atoms have been selected out of 4034 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 90 atoms have been selected out of 4034 SELRPN: 90 atoms have been selected out of 4034 SELRPN: 90 atoms have been selected out of 4034 SELRPN: 90 atoms have been selected out of 4034 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 21 atoms have been selected out of 4034 SELRPN: 90 atoms have been selected out of 4034 SELRPN: 90 atoms have been selected out of 4034 SELRPN: 90 atoms have been selected out of 4034 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4034 atoms have been selected out of 4034 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4034 atoms have been selected out of 4034 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4034 atoms have been selected out of 4034 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= 12102 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 1.24516 22.35031 -5.66086 velocity [A/ps] : 0.01880 -0.00201 -0.02042 ang. mom. [amu A/ps] : -64521.67458 105978.22065 32596.85227 kin. ener. [Kcal/mol] : 0.18660 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 1.24516 22.35031 -5.66086 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)=-8713.769 E(kin)=2733.458 temperature=227.324 | | Etotal =-11447.227 grad(E)=25.048 E(BOND)=1178.082 E(ANGL)=910.388 | | E(DIHE)=2041.850 E(IMPR)=247.514 E(VDW )=743.240 E(ELEC)=-16627.421 | | E(HARM)=0.000 E(CDIH)=6.707 E(NCS )=0.000 E(NOE )=52.413 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 525619 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 525626 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-9081.623 E(kin)=2719.198 temperature=226.138 | | Etotal =-11800.820 grad(E)=23.934 E(BOND)=1111.214 E(ANGL)=827.752 | | E(DIHE)=2018.954 E(IMPR)=189.384 E(VDW )=693.544 E(ELEC)=-16705.486 | | E(HARM)=0.000 E(CDIH)=8.528 E(NCS )=0.000 E(NOE )=55.289 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8916.496 E(kin)=2749.989 temperature=228.699 | | Etotal =-11666.485 grad(E)=24.200 E(BOND)=1133.685 E(ANGL)=859.479 | | E(DIHE)=2029.042 E(IMPR)=190.280 E(VDW )=712.162 E(ELEC)=-16655.412 | | E(HARM)=0.000 E(CDIH)=8.949 E(NCS )=0.000 E(NOE )=55.331 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=100.933 E(kin)=22.384 temperature=1.862 | | Etotal =94.239 grad(E)=0.272 E(BOND)=22.636 E(ANGL)=26.812 | | E(DIHE)=8.462 E(IMPR)=11.209 E(VDW )=36.802 E(ELEC)=26.830 | | E(HARM)=0.000 E(CDIH)=2.193 E(NCS )=0.000 E(NOE )=5.827 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 526000 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 526359 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 526401 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-9142.762 E(kin)=2724.125 temperature=226.548 | | Etotal =-11866.887 grad(E)=23.551 E(BOND)=1117.321 E(ANGL)=824.544 | | E(DIHE)=2043.612 E(IMPR)=169.296 E(VDW )=821.888 E(ELEC)=-16907.328 | | E(HARM)=0.000 E(CDIH)=4.360 E(NCS )=0.000 E(NOE )=59.420 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9132.958 E(kin)=2712.731 temperature=225.600 | | Etotal =-11845.690 grad(E)=23.755 E(BOND)=1111.501 E(ANGL)=827.376 | | E(DIHE)=2032.639 E(IMPR)=176.563 E(VDW )=759.952 E(ELEC)=-16821.766 | | E(HARM)=0.000 E(CDIH)=6.190 E(NCS )=0.000 E(NOE )=61.856 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=22.109 E(kin)=18.394 temperature=1.530 | | Etotal =22.640 grad(E)=0.204 E(BOND)=19.926 E(ANGL)=16.607 | | E(DIHE)=8.493 E(IMPR)=7.987 E(VDW )=27.945 E(ELEC)=52.657 | | E(HARM)=0.000 E(CDIH)=1.740 E(NCS )=0.000 E(NOE )=4.169 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-9024.727 E(kin)=2731.360 temperature=227.150 | | Etotal =-11756.087 grad(E)=23.978 E(BOND)=1122.593 E(ANGL)=843.427 | | E(DIHE)=2030.840 E(IMPR)=183.422 E(VDW )=736.057 E(ELEC)=-16738.589 | | E(HARM)=0.000 E(CDIH)=7.570 E(NCS )=0.000 E(NOE )=58.593 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=130.584 E(kin)=27.690 temperature=2.303 | | Etotal =112.807 grad(E)=0.327 E(BOND)=24.037 E(ANGL)=27.477 | | E(DIHE)=8.666 E(IMPR)=11.906 E(VDW )=40.480 E(ELEC)=93.085 | | E(HARM)=0.000 E(CDIH)=2.413 E(NCS )=0.000 E(NOE )=6.026 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 526634 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 526970 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 527675 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-9212.940 E(kin)=2711.420 temperature=225.491 | | Etotal =-11924.360 grad(E)=23.330 E(BOND)=1115.876 E(ANGL)=802.855 | | E(DIHE)=2035.375 E(IMPR)=180.828 E(VDW )=847.845 E(ELEC)=-16968.985 | | E(HARM)=0.000 E(CDIH)=4.915 E(NCS )=0.000 E(NOE )=56.931 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9161.884 E(kin)=2713.635 temperature=225.676 | | Etotal =-11875.518 grad(E)=23.722 E(BOND)=1121.598 E(ANGL)=820.614 | | E(DIHE)=2036.299 E(IMPR)=177.268 E(VDW )=827.981 E(ELEC)=-16926.760 | | E(HARM)=0.000 E(CDIH)=7.652 E(NCS )=0.000 E(NOE )=59.829 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=31.783 E(kin)=22.515 temperature=1.872 | | Etotal =40.650 grad(E)=0.228 E(BOND)=20.862 E(ANGL)=15.486 | | E(DIHE)=6.256 E(IMPR)=9.132 E(VDW )=29.765 E(ELEC)=68.791 | | E(HARM)=0.000 E(CDIH)=2.275 E(NCS )=0.000 E(NOE )=4.879 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-9070.446 E(kin)=2725.452 temperature=226.658 | | Etotal =-11795.898 grad(E)=23.892 E(BOND)=1122.261 E(ANGL)=835.823 | | E(DIHE)=2032.660 E(IMPR)=181.370 E(VDW )=766.698 E(ELEC)=-16801.313 | | E(HARM)=0.000 E(CDIH)=7.597 E(NCS )=0.000 E(NOE )=59.005 | | 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 150 steps ----------------------- | E(kin)+E(total)=126.037 E(kin)=27.385 temperature=2.277 | | Etotal =110.472 grad(E)=0.321 E(BOND)=23.032 E(ANGL)=26.437 | | E(DIHE)=8.351 E(IMPR)=11.433 E(VDW )=57.145 E(ELEC)=123.379 | | E(HARM)=0.000 E(CDIH)=2.368 E(NCS )=0.000 E(NOE )=5.699 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 527797 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 528206 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 528627 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-9233.365 E(kin)=2726.932 temperature=226.781 | | Etotal =-11960.296 grad(E)=23.185 E(BOND)=1057.259 E(ANGL)=802.234 | | E(DIHE)=2052.105 E(IMPR)=173.734 E(VDW )=787.532 E(ELEC)=-16896.106 | | E(HARM)=0.000 E(CDIH)=3.819 E(NCS )=0.000 E(NOE )=59.126 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9221.528 E(kin)=2708.275 temperature=225.230 | | Etotal =-11929.803 grad(E)=23.648 E(BOND)=1117.740 E(ANGL)=816.859 | | E(DIHE)=2044.198 E(IMPR)=171.703 E(VDW )=804.603 E(ELEC)=-16946.476 | | E(HARM)=0.000 E(CDIH)=5.412 E(NCS )=0.000 E(NOE )=56.157 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=18.646 E(kin)=20.719 temperature=1.723 | | Etotal =26.715 grad(E)=0.228 E(BOND)=23.229 E(ANGL)=15.810 | | E(DIHE)=5.360 E(IMPR)=7.182 E(VDW )=17.231 E(ELEC)=34.992 | | E(HARM)=0.000 E(CDIH)=1.696 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-9108.217 E(kin)=2721.157 temperature=226.301 | | Etotal =-11829.374 grad(E)=23.831 E(BOND)=1121.131 E(ANGL)=831.082 | | E(DIHE)=2035.545 E(IMPR)=178.954 E(VDW )=776.174 E(ELEC)=-16837.603 | | E(HARM)=0.000 E(CDIH)=7.051 E(NCS )=0.000 E(NOE )=58.293 | | 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 200 steps ----------------------- | E(kin)+E(total)=127.596 E(kin)=26.928 temperature=2.239 | | Etotal =112.665 grad(E)=0.319 E(BOND)=23.164 E(ANGL)=25.575 | | E(DIHE)=9.190 E(IMPR)=11.333 E(VDW )=52.847 E(ELEC)=125.196 | | E(HARM)=0.000 E(CDIH)=2.412 E(NCS )=0.000 E(NOE )=5.274 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 1.24516 22.35031 -5.66086 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 4034 SELRPN: 695 atoms have been selected out of 4034 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 4034 SELRPN: 695 atoms have been selected out of 4034 SELRPN: 695 atoms have been selected out of 4034 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4034 atoms have been selected out of 4034 SELRPN: 4034 atoms have been selected out of 4034 SELRPN: 4034 atoms have been selected out of 4034 SELRPN: 4034 atoms have been selected out of 4034 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 4034 SELRPN: 7 atoms have been selected out of 4034 SELRPN: 7 atoms have been selected out of 4034 SELRPN: 7 atoms have been selected out of 4034 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 4034 SELRPN: 8 atoms have been selected out of 4034 SELRPN: 8 atoms have been selected out of 4034 SELRPN: 8 atoms have been selected out of 4034 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 4034 SELRPN: 10 atoms have been selected out of 4034 SELRPN: 10 atoms have been selected out of 4034 SELRPN: 10 atoms have been selected out of 4034 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 4034 SELRPN: 3 atoms have been selected out of 4034 SELRPN: 3 atoms have been selected out of 4034 SELRPN: 3 atoms have been selected out of 4034 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 81 atoms have been selected out of 4034 SELRPN: 90 atoms have been selected out of 4034 SELRPN: 90 atoms have been selected out of 4034 SELRPN: 81 atoms have been selected out of 4034 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 89 atoms have been selected out of 4034 SELRPN: 90 atoms have been selected out of 4034 SELRPN: 90 atoms have been selected out of 4034 SELRPN: 90 atoms have been selected out of 4034 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 87 atoms have been selected out of 4034 SELRPN: 90 atoms have been selected out of 4034 SELRPN: 90 atoms have been selected out of 4034 SELRPN: 90 atoms have been selected out of 4034 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 90 atoms have been selected out of 4034 SELRPN: 90 atoms have been selected out of 4034 SELRPN: 90 atoms have been selected out of 4034 SELRPN: 90 atoms have been selected out of 4034 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 21 atoms have been selected out of 4034 SELRPN: 90 atoms have been selected out of 4034 SELRPN: 90 atoms have been selected out of 4034 SELRPN: 90 atoms have been selected out of 4034 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4034 atoms have been selected out of 4034 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4034 atoms have been selected out of 4034 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4034 atoms have been selected out of 4034 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= 12102 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 1.24516 22.35031 -5.66086 velocity [A/ps] : 0.00235 0.02737 0.03026 ang. mom. [amu A/ps] : 25201.62586 106276.04125 41348.90025 kin. ener. [Kcal/mol] : 0.40263 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 1.24516 22.35031 -5.66086 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)=-9528.955 E(kin)=2406.225 temperature=200.110 | | Etotal =-11935.180 grad(E)=23.312 E(BOND)=1041.943 E(ANGL)=829.733 | | E(DIHE)=2052.105 E(IMPR)=186.667 E(VDW )=787.532 E(ELEC)=-16896.106 | | E(HARM)=0.000 E(CDIH)=3.819 E(NCS )=0.000 E(NOE )=59.126 | | 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 528609 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 528644 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-9771.601 E(kin)=2440.499 temperature=202.961 | | Etotal =-12212.100 grad(E)=22.630 E(BOND)=1035.579 E(ANGL)=779.640 | | E(DIHE)=2039.167 E(IMPR)=185.007 E(VDW )=777.359 E(ELEC)=-17093.557 | | E(HARM)=0.000 E(CDIH)=7.239 E(NCS )=0.000 E(NOE )=57.468 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9695.047 E(kin)=2435.482 temperature=202.543 | | Etotal =-12130.529 grad(E)=22.587 E(BOND)=1045.401 E(ANGL)=775.350 | | E(DIHE)=2047.289 E(IMPR)=174.339 E(VDW )=776.153 E(ELEC)=-17012.816 | | E(HARM)=0.000 E(CDIH)=6.930 E(NCS )=0.000 E(NOE )=56.826 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=77.649 E(kin)=28.528 temperature=2.373 | | Etotal =63.497 grad(E)=0.277 E(BOND)=18.975 E(ANGL)=18.841 | | E(DIHE)=4.774 E(IMPR)=6.133 E(VDW )=18.800 E(ELEC)=31.339 | | E(HARM)=0.000 E(CDIH)=1.831 E(NCS )=0.000 E(NOE )=2.517 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 528649 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 528854 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 529103 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-9824.564 E(kin)=2398.110 temperature=199.435 | | Etotal =-12222.673 grad(E)=22.467 E(BOND)=1033.918 E(ANGL)=777.704 | | E(DIHE)=2035.766 E(IMPR)=154.764 E(VDW )=883.512 E(ELEC)=-17172.362 | | E(HARM)=0.000 E(CDIH)=5.917 E(NCS )=0.000 E(NOE )=58.107 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9827.201 E(kin)=2410.237 temperature=200.444 | | Etotal =-12237.438 grad(E)=22.310 E(BOND)=1037.307 E(ANGL)=763.697 | | E(DIHE)=2034.629 E(IMPR)=167.327 E(VDW )=846.425 E(ELEC)=-17154.076 | | E(HARM)=0.000 E(CDIH)=5.848 E(NCS )=0.000 E(NOE )=61.405 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=19.062 E(kin)=18.322 temperature=1.524 | | Etotal =18.934 grad(E)=0.164 E(BOND)=12.107 E(ANGL)=11.699 | | E(DIHE)=5.138 E(IMPR)=8.123 E(VDW )=24.904 E(ELEC)=25.569 | | E(HARM)=0.000 E(CDIH)=1.954 E(NCS )=0.000 E(NOE )=2.992 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-9761.124 E(kin)=2422.859 temperature=201.494 | | Etotal =-12183.983 grad(E)=22.449 E(BOND)=1041.354 E(ANGL)=769.524 | | E(DIHE)=2040.959 E(IMPR)=170.833 E(VDW )=811.289 E(ELEC)=-17083.446 | | E(HARM)=0.000 E(CDIH)=6.389 E(NCS )=0.000 E(NOE )=59.116 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=86.963 E(kin)=27.094 temperature=2.253 | | Etotal =71.081 grad(E)=0.266 E(BOND)=16.423 E(ANGL)=16.730 | | E(DIHE)=8.041 E(IMPR)=8.005 E(VDW )=41.489 E(ELEC)=76.201 | | E(HARM)=0.000 E(CDIH)=1.970 E(NCS )=0.000 E(NOE )=3.589 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 529395 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 529750 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-9929.164 E(kin)=2434.995 temperature=202.503 | | Etotal =-12364.159 grad(E)=22.170 E(BOND)=1017.368 E(ANGL)=739.259 | | E(DIHE)=2032.042 E(IMPR)=170.627 E(VDW )=871.033 E(ELEC)=-17254.796 | | E(HARM)=0.000 E(CDIH)=4.102 E(NCS )=0.000 E(NOE )=56.207 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9864.256 E(kin)=2418.726 temperature=201.150 | | Etotal =-12282.982 grad(E)=22.258 E(BOND)=1033.756 E(ANGL)=754.562 | | E(DIHE)=2033.568 E(IMPR)=167.402 E(VDW )=880.855 E(ELEC)=-17216.455 | | E(HARM)=0.000 E(CDIH)=5.260 E(NCS )=0.000 E(NOE )=58.071 | | 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)=29.053 E(kin)=19.325 temperature=1.607 | | Etotal =39.514 grad(E)=0.195 E(BOND)=14.918 E(ANGL)=14.255 | | E(DIHE)=4.878 E(IMPR)=6.791 E(VDW )=7.624 E(ELEC)=25.059 | | E(HARM)=0.000 E(CDIH)=1.953 E(NCS )=0.000 E(NOE )=4.650 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-9795.501 E(kin)=2421.482 temperature=201.379 | | Etotal =-12216.983 grad(E)=22.385 E(BOND)=1038.821 E(ANGL)=764.536 | | E(DIHE)=2038.495 E(IMPR)=169.689 E(VDW )=834.477 E(ELEC)=-17127.783 | | E(HARM)=0.000 E(CDIH)=6.013 E(NCS )=0.000 E(NOE )=58.767 | | 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 150 steps ----------------------- | E(kin)+E(total)=87.673 E(kin)=24.853 temperature=2.067 | | Etotal =77.889 grad(E)=0.261 E(BOND)=16.335 E(ANGL)=17.438 | | E(DIHE)=7.948 E(IMPR)=7.792 E(VDW )=47.354 E(ELEC)=89.508 | | E(HARM)=0.000 E(CDIH)=2.035 E(NCS )=0.000 E(NOE )=4.005 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 530107 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 530544 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 530767 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-9934.517 E(kin)=2379.475 temperature=197.886 | | Etotal =-12313.992 grad(E)=22.278 E(BOND)=1057.960 E(ANGL)=736.075 | | E(DIHE)=2030.788 E(IMPR)=173.114 E(VDW )=878.979 E(ELEC)=-17251.884 | | E(HARM)=0.000 E(CDIH)=4.026 E(NCS )=0.000 E(NOE )=56.949 | | 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)=-9944.597 E(kin)=2403.901 temperature=199.917 | | Etotal =-12348.497 grad(E)=22.112 E(BOND)=1030.815 E(ANGL)=745.315 | | E(DIHE)=2030.669 E(IMPR)=166.190 E(VDW )=895.475 E(ELEC)=-17280.390 | | E(HARM)=0.000 E(CDIH)=6.740 E(NCS )=0.000 E(NOE )=56.689 | | 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 50 steps ----------------------- | E(kin)+E(total)=13.480 E(kin)=19.397 temperature=1.613 | | Etotal =22.688 grad(E)=0.191 E(BOND)=14.396 E(ANGL)=15.870 | | E(DIHE)=4.091 E(IMPR)=5.668 E(VDW )=26.689 E(ELEC)=24.900 | | E(HARM)=0.000 E(CDIH)=1.901 E(NCS )=0.000 E(NOE )=4.018 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-9832.775 E(kin)=2417.086 temperature=201.014 | | Etotal =-12249.862 grad(E)=22.317 E(BOND)=1036.820 E(ANGL)=759.731 | | E(DIHE)=2036.539 E(IMPR)=168.814 E(VDW )=849.727 E(ELEC)=-17165.935 | | E(HARM)=0.000 E(CDIH)=6.195 E(NCS )=0.000 E(NOE )=58.248 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=99.892 E(kin)=24.805 temperature=2.063 | | Etotal =89.004 grad(E)=0.272 E(BOND)=16.246 E(ANGL)=18.981 | | E(DIHE)=7.940 E(IMPR)=7.474 E(VDW )=50.572 E(ELEC)=102.618 | | E(HARM)=0.000 E(CDIH)=2.027 E(NCS )=0.000 E(NOE )=4.108 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 1.24516 22.35031 -5.66086 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 4034 SELRPN: 695 atoms have been selected out of 4034 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 4034 SELRPN: 695 atoms have been selected out of 4034 SELRPN: 695 atoms have been selected out of 4034 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4034 atoms have been selected out of 4034 SELRPN: 4034 atoms have been selected out of 4034 SELRPN: 4034 atoms have been selected out of 4034 SELRPN: 4034 atoms have been selected out of 4034 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 4034 SELRPN: 7 atoms have been selected out of 4034 SELRPN: 7 atoms have been selected out of 4034 SELRPN: 7 atoms have been selected out of 4034 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 4034 SELRPN: 8 atoms have been selected out of 4034 SELRPN: 8 atoms have been selected out of 4034 SELRPN: 8 atoms have been selected out of 4034 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 4034 SELRPN: 10 atoms have been selected out of 4034 SELRPN: 10 atoms have been selected out of 4034 SELRPN: 10 atoms have been selected out of 4034 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 4034 SELRPN: 3 atoms have been selected out of 4034 SELRPN: 3 atoms have been selected out of 4034 SELRPN: 3 atoms have been selected out of 4034 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 81 atoms have been selected out of 4034 SELRPN: 90 atoms have been selected out of 4034 SELRPN: 90 atoms have been selected out of 4034 SELRPN: 81 atoms have been selected out of 4034 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 89 atoms have been selected out of 4034 SELRPN: 90 atoms have been selected out of 4034 SELRPN: 90 atoms have been selected out of 4034 SELRPN: 90 atoms have been selected out of 4034 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 87 atoms have been selected out of 4034 SELRPN: 90 atoms have been selected out of 4034 SELRPN: 90 atoms have been selected out of 4034 SELRPN: 90 atoms have been selected out of 4034 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 90 atoms have been selected out of 4034 SELRPN: 90 atoms have been selected out of 4034 SELRPN: 90 atoms have been selected out of 4034 SELRPN: 90 atoms have been selected out of 4034 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 21 atoms have been selected out of 4034 SELRPN: 90 atoms have been selected out of 4034 SELRPN: 90 atoms have been selected out of 4034 SELRPN: 90 atoms have been selected out of 4034 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4034 atoms have been selected out of 4034 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4034 atoms have been selected out of 4034 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4034 atoms have been selected out of 4034 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= 12102 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 1.24516 22.35031 -5.66086 velocity [A/ps] : 0.01890 0.00566 0.01284 ang. mom. [amu A/ps] : -90785.30281 -19447.31374 46619.21431 kin. ener. [Kcal/mol] : 0.13358 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 1.24516 22.35031 -5.66086 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)=-10182.184 E(kin)=2116.974 temperature=176.055 | | Etotal =-12299.159 grad(E)=22.321 E(BOND)=1041.225 E(ANGL)=761.932 | | E(DIHE)=2030.788 E(IMPR)=178.826 E(VDW )=878.979 E(ELEC)=-17251.884 | | E(HARM)=0.000 E(CDIH)=4.026 E(NCS )=0.000 E(NOE )=56.949 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 530900 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 531196 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-10519.957 E(kin)=2137.656 temperature=177.775 | | Etotal =-12657.613 grad(E)=20.938 E(BOND)=970.734 E(ANGL)=651.151 | | E(DIHE)=2024.865 E(IMPR)=163.828 E(VDW )=906.187 E(ELEC)=-17441.197 | | E(HARM)=0.000 E(CDIH)=6.256 E(NCS )=0.000 E(NOE )=60.563 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10383.716 E(kin)=2145.671 temperature=178.442 | | Etotal =-12529.387 grad(E)=21.287 E(BOND)=1001.345 E(ANGL)=695.993 | | E(DIHE)=2028.224 E(IMPR)=158.215 E(VDW )=883.978 E(ELEC)=-17361.109 | | E(HARM)=0.000 E(CDIH)=7.014 E(NCS )=0.000 E(NOE )=56.952 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=102.719 E(kin)=19.213 temperature=1.598 | | Etotal =90.400 grad(E)=0.328 E(BOND)=17.694 E(ANGL)=24.186 | | E(DIHE)=4.132 E(IMPR)=8.733 E(VDW )=13.154 E(ELEC)=74.263 | | E(HARM)=0.000 E(CDIH)=2.405 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 | ------------------------------------------------------------------------------- NBONDS: found 531312 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 531862 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 532177 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-10574.274 E(kin)=2131.879 temperature=177.295 | | Etotal =-12706.153 grad(E)=20.728 E(BOND)=973.952 E(ANGL)=668.834 | | E(DIHE)=2033.301 E(IMPR)=152.758 E(VDW )=922.967 E(ELEC)=-17512.924 | | E(HARM)=0.000 E(CDIH)=5.278 E(NCS )=0.000 E(NOE )=49.681 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10558.859 E(kin)=2110.542 temperature=175.520 | | Etotal =-12669.400 grad(E)=20.906 E(BOND)=984.948 E(ANGL)=674.326 | | E(DIHE)=2029.675 E(IMPR)=150.685 E(VDW )=929.484 E(ELEC)=-17497.882 | | E(HARM)=0.000 E(CDIH)=5.234 E(NCS )=0.000 E(NOE )=54.129 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=10.585 E(kin)=15.144 temperature=1.259 | | Etotal =14.755 grad(E)=0.193 E(BOND)=17.642 E(ANGL)=14.428 | | E(DIHE)=3.050 E(IMPR)=5.109 E(VDW )=11.726 E(ELEC)=29.814 | | E(HARM)=0.000 E(CDIH)=1.542 E(NCS )=0.000 E(NOE )=2.875 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-10471.288 E(kin)=2128.106 temperature=176.981 | | Etotal =-12599.394 grad(E)=21.097 E(BOND)=993.147 E(ANGL)=685.160 | | E(DIHE)=2028.950 E(IMPR)=154.450 E(VDW )=906.731 E(ELEC)=-17429.496 | | E(HARM)=0.000 E(CDIH)=6.124 E(NCS )=0.000 E(NOE )=55.540 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=114.019 E(kin)=24.653 temperature=2.050 | | Etotal =95.372 grad(E)=0.330 E(BOND)=19.478 E(ANGL)=22.670 | | E(DIHE)=3.703 E(IMPR)=8.085 E(VDW )=25.941 E(ELEC)=88.762 | | E(HARM)=0.000 E(CDIH)=2.207 E(NCS )=0.000 E(NOE )=3.715 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 532697 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 533242 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-10598.345 E(kin)=2113.948 temperature=175.804 | | Etotal =-12712.293 grad(E)=21.256 E(BOND)=986.116 E(ANGL)=687.195 | | E(DIHE)=2033.563 E(IMPR)=161.318 E(VDW )=922.319 E(ELEC)=-17553.471 | | E(HARM)=0.000 E(CDIH)=5.910 E(NCS )=0.000 E(NOE )=44.758 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10608.557 E(kin)=2107.669 temperature=175.281 | | Etotal =-12716.226 grad(E)=20.838 E(BOND)=981.685 E(ANGL)=679.362 | | E(DIHE)=2028.157 E(IMPR)=151.968 E(VDW )=914.661 E(ELEC)=-17532.885 | | E(HARM)=0.000 E(CDIH)=6.468 E(NCS )=0.000 E(NOE )=54.357 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=12.942 E(kin)=19.381 temperature=1.612 | | Etotal =18.596 grad(E)=0.205 E(BOND)=18.019 E(ANGL)=14.393 | | E(DIHE)=7.424 E(IMPR)=6.085 E(VDW )=10.087 E(ELEC)=20.246 | | E(HARM)=0.000 E(CDIH)=1.019 E(NCS )=0.000 E(NOE )=5.261 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-10517.044 E(kin)=2121.294 temperature=176.414 | | Etotal =-12638.338 grad(E)=21.010 E(BOND)=989.326 E(ANGL)=683.227 | | E(DIHE)=2028.685 E(IMPR)=153.623 E(VDW )=909.374 E(ELEC)=-17463.959 | | E(HARM)=0.000 E(CDIH)=6.239 E(NCS )=0.000 E(NOE )=55.146 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=113.622 E(kin)=24.964 temperature=2.076 | | Etotal =95.982 grad(E)=0.318 E(BOND)=19.757 E(ANGL)=20.473 | | E(DIHE)=5.259 E(IMPR)=7.569 E(VDW )=22.283 E(ELEC)=88.116 | | E(HARM)=0.000 E(CDIH)=1.903 E(NCS )=0.000 E(NOE )=4.329 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 533884 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 534595 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 535154 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-10627.957 E(kin)=2127.273 temperature=176.912 | | Etotal =-12755.229 grad(E)=20.647 E(BOND)=977.529 E(ANGL)=705.133 | | E(DIHE)=2043.793 E(IMPR)=145.194 E(VDW )=903.106 E(ELEC)=-17590.662 | | E(HARM)=0.000 E(CDIH)=7.046 E(NCS )=0.000 E(NOE )=53.632 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10609.849 E(kin)=2107.820 temperature=175.294 | | Etotal =-12717.669 grad(E)=20.798 E(BOND)=983.823 E(ANGL)=675.937 | | E(DIHE)=2038.205 E(IMPR)=154.394 E(VDW )=922.448 E(ELEC)=-17553.445 | | E(HARM)=0.000 E(CDIH)=5.642 E(NCS )=0.000 E(NOE )=55.327 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=11.865 E(kin)=18.010 temperature=1.498 | | Etotal =21.922 grad(E)=0.220 E(BOND)=18.040 E(ANGL)=16.823 | | E(DIHE)=3.589 E(IMPR)=6.454 E(VDW )=9.314 E(ELEC)=24.099 | | E(HARM)=0.000 E(CDIH)=1.141 E(NCS )=0.000 E(NOE )=5.089 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-10540.245 E(kin)=2117.925 temperature=176.134 | | Etotal =-12658.171 grad(E)=20.957 E(BOND)=987.951 E(ANGL)=681.405 | | E(DIHE)=2031.065 E(IMPR)=153.816 E(VDW )=912.643 E(ELEC)=-17486.330 | | E(HARM)=0.000 E(CDIH)=6.089 E(NCS )=0.000 E(NOE )=55.191 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=106.455 E(kin)=24.136 temperature=2.007 | | Etotal =90.606 grad(E)=0.311 E(BOND)=19.488 E(ANGL)=19.877 | | E(DIHE)=6.400 E(IMPR)=7.314 E(VDW )=20.643 E(ELEC)=86.429 | | E(HARM)=0.000 E(CDIH)=1.763 E(NCS )=0.000 E(NOE )=4.532 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 1.24516 22.35031 -5.66086 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 4034 SELRPN: 695 atoms have been selected out of 4034 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 4034 SELRPN: 695 atoms have been selected out of 4034 SELRPN: 695 atoms have been selected out of 4034 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4034 atoms have been selected out of 4034 SELRPN: 4034 atoms have been selected out of 4034 SELRPN: 4034 atoms have been selected out of 4034 SELRPN: 4034 atoms have been selected out of 4034 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 4034 SELRPN: 7 atoms have been selected out of 4034 SELRPN: 7 atoms have been selected out of 4034 SELRPN: 7 atoms have been selected out of 4034 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 4034 SELRPN: 8 atoms have been selected out of 4034 SELRPN: 8 atoms have been selected out of 4034 SELRPN: 8 atoms have been selected out of 4034 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 4034 SELRPN: 10 atoms have been selected out of 4034 SELRPN: 10 atoms have been selected out of 4034 SELRPN: 10 atoms have been selected out of 4034 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 4034 SELRPN: 3 atoms have been selected out of 4034 SELRPN: 3 atoms have been selected out of 4034 SELRPN: 3 atoms have been selected out of 4034 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 81 atoms have been selected out of 4034 SELRPN: 90 atoms have been selected out of 4034 SELRPN: 90 atoms have been selected out of 4034 SELRPN: 81 atoms have been selected out of 4034 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 89 atoms have been selected out of 4034 SELRPN: 90 atoms have been selected out of 4034 SELRPN: 90 atoms have been selected out of 4034 SELRPN: 90 atoms have been selected out of 4034 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 87 atoms have been selected out of 4034 SELRPN: 90 atoms have been selected out of 4034 SELRPN: 90 atoms have been selected out of 4034 SELRPN: 90 atoms have been selected out of 4034 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 90 atoms have been selected out of 4034 SELRPN: 90 atoms have been selected out of 4034 SELRPN: 90 atoms have been selected out of 4034 SELRPN: 90 atoms have been selected out of 4034 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 21 atoms have been selected out of 4034 SELRPN: 90 atoms have been selected out of 4034 SELRPN: 90 atoms have been selected out of 4034 SELRPN: 90 atoms have been selected out of 4034 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4034 atoms have been selected out of 4034 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4034 atoms have been selected out of 4034 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4034 atoms have been selected out of 4034 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= 12102 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 1.24516 22.35031 -5.66086 velocity [A/ps] : -0.01419 0.00607 0.00833 ang. mom. [amu A/ps] : 76445.03403 -90805.20727 -47159.22229 kin. ener. [Kcal/mol] : 0.07411 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 1.24516 22.35031 -5.66086 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)=-10944.414 E(kin)=1788.139 temperature=148.708 | | Etotal =-12732.552 grad(E)=20.785 E(BOND)=969.649 E(ANGL)=730.252 | | E(DIHE)=2043.793 E(IMPR)=150.632 E(VDW )=903.106 E(ELEC)=-17590.662 | | E(HARM)=0.000 E(CDIH)=7.046 E(NCS )=0.000 E(NOE )=53.632 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 535171 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 534961 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-11208.215 E(kin)=1845.957 temperature=153.516 | | Etotal =-13054.171 grad(E)=19.546 E(BOND)=894.366 E(ANGL)=627.351 | | E(DIHE)=2028.832 E(IMPR)=143.181 E(VDW )=919.928 E(ELEC)=-17719.676 | | E(HARM)=0.000 E(CDIH)=5.484 E(NCS )=0.000 E(NOE )=46.363 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11100.821 E(kin)=1837.011 temperature=152.772 | | Etotal =-12937.832 grad(E)=19.917 E(BOND)=935.433 E(ANGL)=633.263 | | E(DIHE)=2040.989 E(IMPR)=143.767 E(VDW )=894.398 E(ELEC)=-17645.308 | | E(HARM)=0.000 E(CDIH)=5.218 E(NCS )=0.000 E(NOE )=54.408 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=84.265 E(kin)=21.014 temperature=1.748 | | Etotal =76.240 grad(E)=0.295 E(BOND)=23.844 E(ANGL)=24.257 | | E(DIHE)=7.069 E(IMPR)=5.235 E(VDW )=19.005 E(ELEC)=60.258 | | E(HARM)=0.000 E(CDIH)=1.504 E(NCS )=0.000 E(NOE )=4.416 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 535024 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 535272 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-11260.891 E(kin)=1823.045 temperature=151.611 | | Etotal =-13083.936 grad(E)=19.157 E(BOND)=884.207 E(ANGL)=594.433 | | E(DIHE)=2030.095 E(IMPR)=142.635 E(VDW )=997.574 E(ELEC)=-17790.866 | | E(HARM)=0.000 E(CDIH)=5.733 E(NCS )=0.000 E(NOE )=52.252 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11257.578 E(kin)=1809.134 temperature=150.454 | | Etotal =-13066.711 grad(E)=19.508 E(BOND)=915.298 E(ANGL)=615.331 | | E(DIHE)=2026.786 E(IMPR)=141.752 E(VDW )=961.322 E(ELEC)=-17791.522 | | E(HARM)=0.000 E(CDIH)=6.881 E(NCS )=0.000 E(NOE )=57.441 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=16.477 E(kin)=17.682 temperature=1.470 | | Etotal =18.879 grad(E)=0.279 E(BOND)=20.337 E(ANGL)=12.969 | | E(DIHE)=4.180 E(IMPR)=5.925 E(VDW )=21.288 E(ELEC)=28.295 | | E(HARM)=0.000 E(CDIH)=1.482 E(NCS )=0.000 E(NOE )=4.655 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-11179.200 E(kin)=1823.072 temperature=151.613 | | Etotal =-13002.272 grad(E)=19.713 E(BOND)=925.366 E(ANGL)=624.297 | | E(DIHE)=2033.888 E(IMPR)=142.759 E(VDW )=927.860 E(ELEC)=-17718.415 | | E(HARM)=0.000 E(CDIH)=6.049 E(NCS )=0.000 E(NOE )=55.924 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=99.142 E(kin)=23.904 temperature=1.988 | | Etotal =85.070 grad(E)=0.353 E(BOND)=24.339 E(ANGL)=21.417 | | E(DIHE)=9.173 E(IMPR)=5.681 E(VDW )=39.075 E(ELEC)=86.951 | | E(HARM)=0.000 E(CDIH)=1.709 E(NCS )=0.000 E(NOE )=4.784 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 535705 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 535914 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 536372 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-11282.713 E(kin)=1829.057 temperature=152.111 | | Etotal =-13111.770 grad(E)=18.822 E(BOND)=865.040 E(ANGL)=603.748 | | E(DIHE)=2019.927 E(IMPR)=146.670 E(VDW )=1036.854 E(ELEC)=-17843.696 | | E(HARM)=0.000 E(CDIH)=6.358 E(NCS )=0.000 E(NOE )=53.329 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11273.940 E(kin)=1806.313 temperature=150.219 | | Etotal =-13080.254 grad(E)=19.452 E(BOND)=913.283 E(ANGL)=612.377 | | E(DIHE)=2026.421 E(IMPR)=142.376 E(VDW )=1026.588 E(ELEC)=-17861.348 | | E(HARM)=0.000 E(CDIH)=6.288 E(NCS )=0.000 E(NOE )=53.762 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=13.102 E(kin)=15.734 temperature=1.309 | | Etotal =20.527 grad(E)=0.328 E(BOND)=17.647 E(ANGL)=14.039 | | E(DIHE)=3.560 E(IMPR)=7.044 E(VDW )=8.839 E(ELEC)=21.585 | | E(HARM)=0.000 E(CDIH)=1.417 E(NCS )=0.000 E(NOE )=1.824 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-11210.780 E(kin)=1817.486 temperature=151.149 | | Etotal =-13028.266 grad(E)=19.626 E(BOND)=921.338 E(ANGL)=620.324 | | E(DIHE)=2031.399 E(IMPR)=142.631 E(VDW )=960.770 E(ELEC)=-17766.059 | | E(HARM)=0.000 E(CDIH)=6.129 E(NCS )=0.000 E(NOE )=55.204 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=92.761 E(kin)=22.932 temperature=1.907 | | Etotal =79.476 grad(E)=0.366 E(BOND)=23.047 E(ANGL)=20.077 | | E(DIHE)=8.527 E(IMPR)=6.171 E(VDW )=56.657 E(ELEC)=98.669 | | E(HARM)=0.000 E(CDIH)=1.621 E(NCS )=0.000 E(NOE )=4.172 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 537050 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 537525 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-11262.757 E(kin)=1828.779 temperature=152.088 | | Etotal =-13091.536 grad(E)=19.239 E(BOND)=908.976 E(ANGL)=608.289 | | E(DIHE)=2026.777 E(IMPR)=150.341 E(VDW )=1000.258 E(ELEC)=-17851.465 | | E(HARM)=0.000 E(CDIH)=5.585 E(NCS )=0.000 E(NOE )=59.703 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11268.625 E(kin)=1801.826 temperature=149.846 | | Etotal =-13070.451 grad(E)=19.428 E(BOND)=917.277 E(ANGL)=616.965 | | E(DIHE)=2021.313 E(IMPR)=148.749 E(VDW )=1000.841 E(ELEC)=-17833.533 | | E(HARM)=0.000 E(CDIH)=5.534 E(NCS )=0.000 E(NOE )=52.403 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=5.772 E(kin)=15.540 temperature=1.292 | | Etotal =16.597 grad(E)=0.324 E(BOND)=14.348 E(ANGL)=14.261 | | E(DIHE)=4.311 E(IMPR)=5.794 E(VDW )=22.720 E(ELEC)=24.768 | | E(HARM)=0.000 E(CDIH)=1.122 E(NCS )=0.000 E(NOE )=3.854 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-11225.241 E(kin)=1813.571 temperature=150.823 | | Etotal =-13038.812 grad(E)=19.576 E(BOND)=920.323 E(ANGL)=619.484 | | E(DIHE)=2028.877 E(IMPR)=144.161 E(VDW )=970.787 E(ELEC)=-17782.928 | | E(HARM)=0.000 E(CDIH)=5.980 E(NCS )=0.000 E(NOE )=54.503 | | 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 200 steps ----------------------- | E(kin)+E(total)=84.197 E(kin)=22.377 temperature=1.861 | | Etotal =71.693 grad(E)=0.366 E(BOND)=21.282 E(ANGL)=18.848 | | E(DIHE)=8.846 E(IMPR)=6.631 E(VDW )=53.269 E(ELEC)=91.152 | | E(HARM)=0.000 E(CDIH)=1.534 E(NCS )=0.000 E(NOE )=4.271 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 1.24516 22.35031 -5.66086 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 4034 SELRPN: 695 atoms have been selected out of 4034 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 4034 SELRPN: 695 atoms have been selected out of 4034 SELRPN: 695 atoms have been selected out of 4034 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4034 atoms have been selected out of 4034 SELRPN: 4034 atoms have been selected out of 4034 SELRPN: 4034 atoms have been selected out of 4034 SELRPN: 4034 atoms have been selected out of 4034 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 4034 SELRPN: 7 atoms have been selected out of 4034 SELRPN: 7 atoms have been selected out of 4034 SELRPN: 7 atoms have been selected out of 4034 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 4034 SELRPN: 8 atoms have been selected out of 4034 SELRPN: 8 atoms have been selected out of 4034 SELRPN: 8 atoms have been selected out of 4034 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 4034 SELRPN: 10 atoms have been selected out of 4034 SELRPN: 10 atoms have been selected out of 4034 SELRPN: 10 atoms have been selected out of 4034 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 4034 SELRPN: 3 atoms have been selected out of 4034 SELRPN: 3 atoms have been selected out of 4034 SELRPN: 3 atoms have been selected out of 4034 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 81 atoms have been selected out of 4034 SELRPN: 90 atoms have been selected out of 4034 SELRPN: 90 atoms have been selected out of 4034 SELRPN: 81 atoms have been selected out of 4034 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 89 atoms have been selected out of 4034 SELRPN: 90 atoms have been selected out of 4034 SELRPN: 90 atoms have been selected out of 4034 SELRPN: 90 atoms have been selected out of 4034 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 87 atoms have been selected out of 4034 SELRPN: 90 atoms have been selected out of 4034 SELRPN: 90 atoms have been selected out of 4034 SELRPN: 90 atoms have been selected out of 4034 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 90 atoms have been selected out of 4034 SELRPN: 90 atoms have been selected out of 4034 SELRPN: 90 atoms have been selected out of 4034 SELRPN: 90 atoms have been selected out of 4034 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 21 atoms have been selected out of 4034 SELRPN: 90 atoms have been selected out of 4034 SELRPN: 90 atoms have been selected out of 4034 SELRPN: 90 atoms have been selected out of 4034 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4034 atoms have been selected out of 4034 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4034 atoms have been selected out of 4034 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4034 atoms have been selected out of 4034 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= 12102 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 1.24516 22.35031 -5.66086 velocity [A/ps] : -0.00250 -0.00974 -0.00859 ang. mom. [amu A/ps] : 17863.17222-153136.43962 -18701.52313 kin. ener. [Kcal/mol] : 0.04213 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 1.24516 22.35031 -5.66086 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)=-11592.093 E(kin)=1472.620 temperature=122.468 | | Etotal =-13064.713 grad(E)=19.425 E(BOND)=908.976 E(ANGL)=631.010 | | E(DIHE)=2026.777 E(IMPR)=154.442 E(VDW )=1000.258 E(ELEC)=-17851.465 | | E(HARM)=0.000 E(CDIH)=5.585 E(NCS )=0.000 E(NOE )=59.703 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 537768 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-11905.181 E(kin)=1529.559 temperature=127.204 | | Etotal =-13434.740 grad(E)=17.657 E(BOND)=827.407 E(ANGL)=557.646 | | E(DIHE)=2014.049 E(IMPR)=130.822 E(VDW )=1093.030 E(ELEC)=-18114.361 | | E(HARM)=0.000 E(CDIH)=5.520 E(NCS )=0.000 E(NOE )=51.146 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11787.964 E(kin)=1542.020 temperature=128.240 | | Etotal =-13329.984 grad(E)=18.276 E(BOND)=855.527 E(ANGL)=560.488 | | E(DIHE)=2023.924 E(IMPR)=135.680 E(VDW )=1031.851 E(ELEC)=-17996.700 | | E(HARM)=0.000 E(CDIH)=5.589 E(NCS )=0.000 E(NOE )=53.656 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=100.940 E(kin)=26.789 temperature=2.228 | | Etotal =85.703 grad(E)=0.351 E(BOND)=22.161 E(ANGL)=22.111 | | E(DIHE)=3.752 E(IMPR)=6.066 E(VDW )=42.691 E(ELEC)=87.619 | | E(HARM)=0.000 E(CDIH)=0.987 E(NCS )=0.000 E(NOE )=3.748 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 538058 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 538498 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 538996 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-11929.744 E(kin)=1486.157 temperature=123.594 | | Etotal =-13415.901 grad(E)=18.001 E(BOND)=840.821 E(ANGL)=540.163 | | E(DIHE)=2030.078 E(IMPR)=134.988 E(VDW )=1057.396 E(ELEC)=-18073.167 | | E(HARM)=0.000 E(CDIH)=5.452 E(NCS )=0.000 E(NOE )=48.368 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11931.084 E(kin)=1505.214 temperature=125.179 | | Etotal =-13436.299 grad(E)=17.888 E(BOND)=838.193 E(ANGL)=535.658 | | E(DIHE)=2024.965 E(IMPR)=129.769 E(VDW )=1072.259 E(ELEC)=-18093.201 | | E(HARM)=0.000 E(CDIH)=5.959 E(NCS )=0.000 E(NOE )=50.100 | | 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)=12.096 E(kin)=13.055 temperature=1.086 | | Etotal =15.321 grad(E)=0.176 E(BOND)=15.697 E(ANGL)=13.547 | | E(DIHE)=4.060 E(IMPR)=6.216 E(VDW )=7.654 E(ELEC)=12.330 | | E(HARM)=0.000 E(CDIH)=1.017 E(NCS )=0.000 E(NOE )=2.926 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-11859.524 E(kin)=1523.617 temperature=126.709 | | Etotal =-13383.142 grad(E)=18.082 E(BOND)=846.860 E(ANGL)=548.073 | | E(DIHE)=2024.445 E(IMPR)=132.724 E(VDW )=1052.055 E(ELEC)=-18044.950 | | E(HARM)=0.000 E(CDIH)=5.774 E(NCS )=0.000 E(NOE )=51.878 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=101.432 E(kin)=27.977 temperature=2.327 | | Etotal =81.336 grad(E)=0.339 E(BOND)=21.068 E(ANGL)=22.144 | | E(DIHE)=3.944 E(IMPR)=6.816 E(VDW )=36.725 E(ELEC)=79.011 | | E(HARM)=0.000 E(CDIH)=1.019 E(NCS )=0.000 E(NOE )=3.803 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 539301 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 539743 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-11963.027 E(kin)=1509.996 temperature=125.577 | | Etotal =-13473.023 grad(E)=17.830 E(BOND)=825.662 E(ANGL)=532.953 | | E(DIHE)=2021.712 E(IMPR)=137.003 E(VDW )=1105.752 E(ELEC)=-18149.849 | | E(HARM)=0.000 E(CDIH)=3.763 E(NCS )=0.000 E(NOE )=49.981 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11943.911 E(kin)=1507.739 temperature=125.389 | | Etotal =-13451.650 grad(E)=17.844 E(BOND)=838.183 E(ANGL)=536.472 | | E(DIHE)=2026.469 E(IMPR)=130.900 E(VDW )=1075.719 E(ELEC)=-18120.589 | | E(HARM)=0.000 E(CDIH)=5.380 E(NCS )=0.000 E(NOE )=55.815 | | 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 50 steps ----------------------- | E(kin)+E(total)=13.592 E(kin)=11.989 temperature=0.997 | | Etotal =17.896 grad(E)=0.157 E(BOND)=14.099 E(ANGL)=12.097 | | E(DIHE)=3.338 E(IMPR)=7.208 E(VDW )=21.089 E(ELEC)=35.574 | | E(HARM)=0.000 E(CDIH)=1.166 E(NCS )=0.000 E(NOE )=4.119 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-11887.653 E(kin)=1518.325 temperature=126.269 | | Etotal =-13405.978 grad(E)=18.003 E(BOND)=843.968 E(ANGL)=544.206 | | E(DIHE)=2025.120 E(IMPR)=132.116 E(VDW )=1059.943 E(ELEC)=-18070.163 | | E(HARM)=0.000 E(CDIH)=5.643 E(NCS )=0.000 E(NOE )=53.190 | | 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)=92.212 E(kin)=25.015 temperature=2.080 | | Etotal =74.566 grad(E)=0.312 E(BOND)=19.466 E(ANGL)=20.139 | | E(DIHE)=3.872 E(IMPR)=7.002 E(VDW )=34.232 E(ELEC)=76.518 | | E(HARM)=0.000 E(CDIH)=1.086 E(NCS )=0.000 E(NOE )=4.330 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 540052 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 540577 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-11950.905 E(kin)=1489.482 temperature=123.871 | | Etotal =-13440.387 grad(E)=17.981 E(BOND)=828.868 E(ANGL)=541.960 | | E(DIHE)=2032.720 E(IMPR)=141.863 E(VDW )=1090.955 E(ELEC)=-18138.636 | | E(HARM)=0.000 E(CDIH)=3.962 E(NCS )=0.000 E(NOE )=57.921 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11977.450 E(kin)=1501.148 temperature=124.841 | | Etotal =-13478.598 grad(E)=17.743 E(BOND)=835.376 E(ANGL)=536.456 | | E(DIHE)=2031.132 E(IMPR)=135.139 E(VDW )=1096.939 E(ELEC)=-18172.484 | | E(HARM)=0.000 E(CDIH)=4.837 E(NCS )=0.000 E(NOE )=54.007 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=11.750 E(kin)=15.492 temperature=1.288 | | Etotal =20.256 grad(E)=0.172 E(BOND)=11.551 E(ANGL)=11.566 | | E(DIHE)=4.626 E(IMPR)=4.443 E(VDW )=9.092 E(ELEC)=16.947 | | E(HARM)=0.000 E(CDIH)=1.387 E(NCS )=0.000 E(NOE )=3.550 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-11910.102 E(kin)=1514.030 temperature=125.912 | | Etotal =-13424.133 grad(E)=17.938 E(BOND)=841.820 E(ANGL)=542.269 | | E(DIHE)=2026.623 E(IMPR)=132.872 E(VDW )=1069.192 E(ELEC)=-18095.743 | | E(HARM)=0.000 E(CDIH)=5.441 E(NCS )=0.000 E(NOE )=53.395 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=89.015 E(kin)=24.179 temperature=2.011 | | Etotal =72.536 grad(E)=0.305 E(BOND)=18.204 E(ANGL)=18.679 | | E(DIHE)=4.834 E(IMPR)=6.590 E(VDW )=34.003 E(ELEC)=80.163 | | E(HARM)=0.000 E(CDIH)=1.220 E(NCS )=0.000 E(NOE )=4.163 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 1.24516 22.35031 -5.66086 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 4034 SELRPN: 695 atoms have been selected out of 4034 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 4034 SELRPN: 695 atoms have been selected out of 4034 SELRPN: 695 atoms have been selected out of 4034 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4034 atoms have been selected out of 4034 SELRPN: 4034 atoms have been selected out of 4034 SELRPN: 4034 atoms have been selected out of 4034 SELRPN: 4034 atoms have been selected out of 4034 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 4034 SELRPN: 7 atoms have been selected out of 4034 SELRPN: 7 atoms have been selected out of 4034 SELRPN: 7 atoms have been selected out of 4034 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 4034 SELRPN: 8 atoms have been selected out of 4034 SELRPN: 8 atoms have been selected out of 4034 SELRPN: 8 atoms have been selected out of 4034 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 4034 SELRPN: 10 atoms have been selected out of 4034 SELRPN: 10 atoms have been selected out of 4034 SELRPN: 10 atoms have been selected out of 4034 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 4034 SELRPN: 3 atoms have been selected out of 4034 SELRPN: 3 atoms have been selected out of 4034 SELRPN: 3 atoms have been selected out of 4034 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 81 atoms have been selected out of 4034 SELRPN: 90 atoms have been selected out of 4034 SELRPN: 90 atoms have been selected out of 4034 SELRPN: 81 atoms have been selected out of 4034 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 89 atoms have been selected out of 4034 SELRPN: 90 atoms have been selected out of 4034 SELRPN: 90 atoms have been selected out of 4034 SELRPN: 90 atoms have been selected out of 4034 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 87 atoms have been selected out of 4034 SELRPN: 90 atoms have been selected out of 4034 SELRPN: 90 atoms have been selected out of 4034 SELRPN: 90 atoms have been selected out of 4034 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 90 atoms have been selected out of 4034 SELRPN: 90 atoms have been selected out of 4034 SELRPN: 90 atoms have been selected out of 4034 SELRPN: 90 atoms have been selected out of 4034 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 21 atoms have been selected out of 4034 SELRPN: 90 atoms have been selected out of 4034 SELRPN: 90 atoms have been selected out of 4034 SELRPN: 90 atoms have been selected out of 4034 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4034 atoms have been selected out of 4034 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4034 atoms have been selected out of 4034 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4034 atoms have been selected out of 4034 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= 12102 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 1.24516 22.35031 -5.66086 velocity [A/ps] : -0.00197 0.01192 0.00888 ang. mom. [amu A/ps] : 31298.07658 -16292.34151 -47398.63468 kin. ener. [Kcal/mol] : 0.05422 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 1.24516 22.35031 -5.66086 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)=-12224.737 E(kin)=1197.195 temperature=99.563 | | Etotal =-13421.932 grad(E)=18.108 E(BOND)=828.868 E(ANGL)=560.416 | | E(DIHE)=2032.720 E(IMPR)=141.863 E(VDW )=1090.955 E(ELEC)=-18138.636 | | E(HARM)=0.000 E(CDIH)=3.962 E(NCS )=0.000 E(NOE )=57.921 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 541174 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-12563.326 E(kin)=1226.642 temperature=102.012 | | Etotal =-13789.968 grad(E)=16.057 E(BOND)=761.607 E(ANGL)=480.448 | | E(DIHE)=2010.650 E(IMPR)=117.613 E(VDW )=1098.330 E(ELEC)=-18312.206 | | E(HARM)=0.000 E(CDIH)=5.161 E(NCS )=0.000 E(NOE )=48.429 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12439.367 E(kin)=1243.889 temperature=103.446 | | Etotal =-13683.255 grad(E)=16.589 E(BOND)=782.459 E(ANGL)=487.663 | | E(DIHE)=2025.516 E(IMPR)=125.000 E(VDW )=1110.635 E(ELEC)=-18274.184 | | E(HARM)=0.000 E(CDIH)=4.471 E(NCS )=0.000 E(NOE )=55.185 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=104.828 E(kin)=24.989 temperature=2.078 | | Etotal =87.017 grad(E)=0.396 E(BOND)=16.286 E(ANGL)=18.195 | | E(DIHE)=7.780 E(IMPR)=6.634 E(VDW )=8.753 E(ELEC)=53.614 | | E(HARM)=0.000 E(CDIH)=0.851 E(NCS )=0.000 E(NOE )=3.131 | | 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 541960 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 542560 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-12588.045 E(kin)=1207.171 temperature=100.393 | | Etotal =-13795.215 grad(E)=16.112 E(BOND)=746.392 E(ANGL)=473.053 | | E(DIHE)=2027.999 E(IMPR)=124.450 E(VDW )=1137.098 E(ELEC)=-18362.378 | | E(HARM)=0.000 E(CDIH)=6.638 E(NCS )=0.000 E(NOE )=51.533 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12579.554 E(kin)=1205.052 temperature=100.216 | | Etotal =-13784.606 grad(E)=16.131 E(BOND)=768.112 E(ANGL)=466.375 | | E(DIHE)=2023.201 E(IMPR)=116.204 E(VDW )=1112.455 E(ELEC)=-18332.689 | | E(HARM)=0.000 E(CDIH)=5.038 E(NCS )=0.000 E(NOE )=56.698 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=8.996 E(kin)=9.647 temperature=0.802 | | Etotal =12.320 grad(E)=0.132 E(BOND)=12.600 E(ANGL)=8.666 | | E(DIHE)=3.867 E(IMPR)=3.894 E(VDW )=10.488 E(ELEC)=20.179 | | E(HARM)=0.000 E(CDIH)=1.055 E(NCS )=0.000 E(NOE )=4.704 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-12509.460 E(kin)=1224.471 temperature=101.831 | | Etotal =-13733.931 grad(E)=16.360 E(BOND)=775.285 E(ANGL)=477.019 | | E(DIHE)=2024.358 E(IMPR)=120.602 E(VDW )=1111.545 E(ELEC)=-18303.437 | | E(HARM)=0.000 E(CDIH)=4.754 E(NCS )=0.000 E(NOE )=55.942 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=102.216 E(kin)=27.126 temperature=2.256 | | Etotal =80.186 grad(E)=0.373 E(BOND)=16.231 E(ANGL)=17.787 | | E(DIHE)=6.252 E(IMPR)=6.995 E(VDW )=9.702 E(ELEC)=49.965 | | E(HARM)=0.000 E(CDIH)=1.000 E(NCS )=0.000 E(NOE )=4.067 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 542856 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 543339 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-12598.573 E(kin)=1213.190 temperature=100.893 | | Etotal =-13811.763 grad(E)=15.968 E(BOND)=750.009 E(ANGL)=477.878 | | E(DIHE)=2025.154 E(IMPR)=117.180 E(VDW )=1128.390 E(ELEC)=-18368.829 | | E(HARM)=0.000 E(CDIH)=4.707 E(NCS )=0.000 E(NOE )=53.749 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12600.721 E(kin)=1203.913 temperature=100.122 | | Etotal =-13804.634 grad(E)=16.050 E(BOND)=764.455 E(ANGL)=468.436 | | E(DIHE)=2027.194 E(IMPR)=117.375 E(VDW )=1129.575 E(ELEC)=-18370.689 | | E(HARM)=0.000 E(CDIH)=5.608 E(NCS )=0.000 E(NOE )=53.411 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=5.314 E(kin)=8.828 temperature=0.734 | | Etotal =8.700 grad(E)=0.108 E(BOND)=13.524 E(ANGL)=8.406 | | E(DIHE)=4.093 E(IMPR)=4.491 E(VDW )=4.606 E(ELEC)=9.698 | | E(HARM)=0.000 E(CDIH)=0.805 E(NCS )=0.000 E(NOE )=2.435 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-12539.880 E(kin)=1217.618 temperature=101.261 | | Etotal =-13757.498 grad(E)=16.257 E(BOND)=771.675 E(ANGL)=474.158 | | E(DIHE)=2025.303 E(IMPR)=119.527 E(VDW )=1117.555 E(ELEC)=-18325.854 | | E(HARM)=0.000 E(CDIH)=5.039 E(NCS )=0.000 E(NOE )=55.098 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=93.944 E(kin)=24.707 temperature=2.055 | | Etotal =73.639 grad(E)=0.344 E(BOND)=16.207 E(ANGL)=15.838 | | E(DIHE)=5.781 E(IMPR)=6.454 E(VDW )=11.919 E(ELEC)=51.969 | | E(HARM)=0.000 E(CDIH)=1.022 E(NCS )=0.000 E(NOE )=3.798 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 543715 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 544029 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-12602.524 E(kin)=1203.075 temperature=100.052 | | Etotal =-13805.598 grad(E)=16.189 E(BOND)=778.267 E(ANGL)=472.834 | | E(DIHE)=2008.300 E(IMPR)=110.165 E(VDW )=1119.428 E(ELEC)=-18348.819 | | E(HARM)=0.000 E(CDIH)=3.626 E(NCS )=0.000 E(NOE )=50.600 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12608.194 E(kin)=1202.769 temperature=100.027 | | Etotal =-13810.963 grad(E)=16.028 E(BOND)=767.894 E(ANGL)=465.683 | | E(DIHE)=2022.078 E(IMPR)=118.445 E(VDW )=1128.050 E(ELEC)=-18368.793 | | E(HARM)=0.000 E(CDIH)=4.536 E(NCS )=0.000 E(NOE )=51.144 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=7.378 E(kin)=9.672 temperature=0.804 | | Etotal =11.241 grad(E)=0.114 E(BOND)=10.533 E(ANGL)=6.906 | | E(DIHE)=6.667 E(IMPR)=4.147 E(VDW )=7.571 E(ELEC)=16.870 | | E(HARM)=0.000 E(CDIH)=1.267 E(NCS )=0.000 E(NOE )=4.297 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-12556.959 E(kin)=1213.906 temperature=100.953 | | Etotal =-13770.865 grad(E)=16.200 E(BOND)=770.730 E(ANGL)=472.039 | | E(DIHE)=2024.497 E(IMPR)=119.256 E(VDW )=1120.179 E(ELEC)=-18336.589 | | E(HARM)=0.000 E(CDIH)=4.913 E(NCS )=0.000 E(NOE )=54.110 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=86.647 E(kin)=22.860 temperature=1.901 | | Etotal =68.078 grad(E)=0.319 E(BOND)=15.080 E(ANGL)=14.613 | | E(DIHE)=6.175 E(IMPR)=5.980 E(VDW )=11.897 E(ELEC)=49.421 | | E(HARM)=0.000 E(CDIH)=1.110 E(NCS )=0.000 E(NOE )=4.286 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 1.24516 22.35031 -5.66086 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 4034 SELRPN: 695 atoms have been selected out of 4034 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 4034 SELRPN: 695 atoms have been selected out of 4034 SELRPN: 695 atoms have been selected out of 4034 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4034 atoms have been selected out of 4034 SELRPN: 4034 atoms have been selected out of 4034 SELRPN: 4034 atoms have been selected out of 4034 SELRPN: 4034 atoms have been selected out of 4034 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 4034 SELRPN: 7 atoms have been selected out of 4034 SELRPN: 7 atoms have been selected out of 4034 SELRPN: 7 atoms have been selected out of 4034 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 4034 SELRPN: 8 atoms have been selected out of 4034 SELRPN: 8 atoms have been selected out of 4034 SELRPN: 8 atoms have been selected out of 4034 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 4034 SELRPN: 10 atoms have been selected out of 4034 SELRPN: 10 atoms have been selected out of 4034 SELRPN: 10 atoms have been selected out of 4034 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 4034 SELRPN: 3 atoms have been selected out of 4034 SELRPN: 3 atoms have been selected out of 4034 SELRPN: 3 atoms have been selected out of 4034 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 81 atoms have been selected out of 4034 SELRPN: 90 atoms have been selected out of 4034 SELRPN: 90 atoms have been selected out of 4034 SELRPN: 81 atoms have been selected out of 4034 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 89 atoms have been selected out of 4034 SELRPN: 90 atoms have been selected out of 4034 SELRPN: 90 atoms have been selected out of 4034 SELRPN: 90 atoms have been selected out of 4034 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 87 atoms have been selected out of 4034 SELRPN: 90 atoms have been selected out of 4034 SELRPN: 90 atoms have been selected out of 4034 SELRPN: 90 atoms have been selected out of 4034 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 90 atoms have been selected out of 4034 SELRPN: 90 atoms have been selected out of 4034 SELRPN: 90 atoms have been selected out of 4034 SELRPN: 90 atoms have been selected out of 4034 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 21 atoms have been selected out of 4034 SELRPN: 90 atoms have been selected out of 4034 SELRPN: 90 atoms have been selected out of 4034 SELRPN: 90 atoms have been selected out of 4034 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4034 atoms have been selected out of 4034 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4034 atoms have been selected out of 4034 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4034 atoms have been selected out of 4034 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= 12102 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 1.24516 22.35031 -5.66086 velocity [A/ps] : 0.01827 -0.01852 -0.00075 ang. mom. [amu A/ps] : 39870.41644 -18184.77197-112438.76128 kin. ener. [Kcal/mol] : 0.16332 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 1.24516 22.35031 -5.66086 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)=-12915.940 E(kin)=889.659 temperature=73.987 | | Etotal =-13805.598 grad(E)=16.189 E(BOND)=778.267 E(ANGL)=472.834 | | E(DIHE)=2008.300 E(IMPR)=110.165 E(VDW )=1119.428 E(ELEC)=-18348.819 | | E(HARM)=0.000 E(CDIH)=3.626 E(NCS )=0.000 E(NOE )=50.600 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 543884 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-13224.623 E(kin)=916.000 temperature=76.178 | | Etotal =-14140.624 grad(E)=14.082 E(BOND)=692.274 E(ANGL)=408.997 | | E(DIHE)=2011.097 E(IMPR)=105.541 E(VDW )=1136.244 E(ELEC)=-18554.388 | | E(HARM)=0.000 E(CDIH)=5.116 E(NCS )=0.000 E(NOE )=54.496 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13112.454 E(kin)=939.759 temperature=78.154 | | Etotal =-14052.213 grad(E)=14.465 E(BOND)=709.548 E(ANGL)=418.537 | | E(DIHE)=2013.743 E(IMPR)=107.893 E(VDW )=1115.957 E(ELEC)=-18475.297 | | E(HARM)=0.000 E(CDIH)=3.826 E(NCS )=0.000 E(NOE )=53.579 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=97.022 E(kin)=23.942 temperature=1.991 | | Etotal =80.997 grad(E)=0.490 E(BOND)=20.605 E(ANGL)=15.276 | | E(DIHE)=3.621 E(IMPR)=3.246 E(VDW )=17.537 E(ELEC)=66.999 | | E(HARM)=0.000 E(CDIH)=0.875 E(NCS )=0.000 E(NOE )=2.880 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 543987 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-13260.497 E(kin)=909.819 temperature=75.664 | | Etotal =-14170.315 grad(E)=13.838 E(BOND)=697.749 E(ANGL)=404.373 | | E(DIHE)=2020.713 E(IMPR)=107.347 E(VDW )=1205.981 E(ELEC)=-18669.435 | | E(HARM)=0.000 E(CDIH)=6.685 E(NCS )=0.000 E(NOE )=56.271 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13241.814 E(kin)=905.909 temperature=75.339 | | Etotal =-14147.722 grad(E)=13.991 E(BOND)=695.633 E(ANGL)=408.147 | | E(DIHE)=2016.128 E(IMPR)=106.177 E(VDW )=1169.844 E(ELEC)=-18601.426 | | E(HARM)=0.000 E(CDIH)=5.353 E(NCS )=0.000 E(NOE )=52.422 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=9.524 E(kin)=9.178 temperature=0.763 | | Etotal =13.981 grad(E)=0.201 E(BOND)=18.916 E(ANGL)=10.337 | | E(DIHE)=4.382 E(IMPR)=2.618 E(VDW )=20.510 E(ELEC)=33.754 | | E(HARM)=0.000 E(CDIH)=0.950 E(NCS )=0.000 E(NOE )=1.691 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-13177.134 E(kin)=922.834 temperature=76.746 | | Etotal =-14099.968 grad(E)=14.228 E(BOND)=702.591 E(ANGL)=413.342 | | E(DIHE)=2014.935 E(IMPR)=107.035 E(VDW )=1142.900 E(ELEC)=-18538.361 | | E(HARM)=0.000 E(CDIH)=4.589 E(NCS )=0.000 E(NOE )=53.001 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=94.527 E(kin)=24.803 temperature=2.063 | | Etotal =75.223 grad(E)=0.443 E(BOND)=20.967 E(ANGL)=14.039 | | E(DIHE)=4.192 E(IMPR)=3.071 E(VDW )=33.016 E(ELEC)=82.409 | | E(HARM)=0.000 E(CDIH)=1.190 E(NCS )=0.000 E(NOE )=2.431 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 543690 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 543750 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-13266.156 E(kin)=911.489 temperature=75.803 | | Etotal =-14177.645 grad(E)=13.649 E(BOND)=701.553 E(ANGL)=404.277 | | E(DIHE)=2011.164 E(IMPR)=112.549 E(VDW )=1178.672 E(ELEC)=-18640.985 | | E(HARM)=0.000 E(CDIH)=5.702 E(NCS )=0.000 E(NOE )=49.422 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13274.245 E(kin)=902.495 temperature=75.055 | | Etotal =-14176.740 grad(E)=13.867 E(BOND)=696.287 E(ANGL)=398.514 | | E(DIHE)=2017.470 E(IMPR)=104.250 E(VDW )=1189.311 E(ELEC)=-18640.012 | | E(HARM)=0.000 E(CDIH)=5.111 E(NCS )=0.000 E(NOE )=52.331 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=6.708 E(kin)=9.799 temperature=0.815 | | Etotal =10.927 grad(E)=0.191 E(BOND)=16.780 E(ANGL)=8.131 | | E(DIHE)=2.771 E(IMPR)=3.945 E(VDW )=6.929 E(ELEC)=20.163 | | E(HARM)=0.000 E(CDIH)=1.269 E(NCS )=0.000 E(NOE )=2.547 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-13209.504 E(kin)=916.054 temperature=76.182 | | Etotal =-14125.558 grad(E)=14.108 E(BOND)=700.489 E(ANGL)=408.399 | | E(DIHE)=2015.780 E(IMPR)=106.107 E(VDW )=1158.371 E(ELEC)=-18572.245 | | E(HARM)=0.000 E(CDIH)=4.763 E(NCS )=0.000 E(NOE )=52.777 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=89.820 E(kin)=23.109 temperature=1.922 | | Etotal =71.568 grad(E)=0.415 E(BOND)=19.893 E(ANGL)=14.223 | | E(DIHE)=3.963 E(IMPR)=3.634 E(VDW )=34.948 E(ELEC)=83.422 | | E(HARM)=0.000 E(CDIH)=1.241 E(NCS )=0.000 E(NOE )=2.491 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 543723 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 543769 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-13259.414 E(kin)=884.271 temperature=73.539 | | Etotal =-14143.685 grad(E)=14.024 E(BOND)=701.185 E(ANGL)=421.303 | | E(DIHE)=2024.427 E(IMPR)=113.986 E(VDW )=1151.317 E(ELEC)=-18609.046 | | E(HARM)=0.000 E(CDIH)=4.430 E(NCS )=0.000 E(NOE )=48.713 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13263.278 E(kin)=900.446 temperature=74.884 | | Etotal =-14163.724 grad(E)=13.923 E(BOND)=694.439 E(ANGL)=405.975 | | E(DIHE)=2021.688 E(IMPR)=111.345 E(VDW )=1171.041 E(ELEC)=-18624.735 | | E(HARM)=0.000 E(CDIH)=4.829 E(NCS )=0.000 E(NOE )=51.694 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=2.081 E(kin)=7.137 temperature=0.594 | | Etotal =7.150 grad(E)=0.090 E(BOND)=14.701 E(ANGL)=7.847 | | E(DIHE)=3.887 E(IMPR)=2.821 E(VDW )=15.435 E(ELEC)=18.339 | | E(HARM)=0.000 E(CDIH)=0.730 E(NCS )=0.000 E(NOE )=2.332 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-13222.948 E(kin)=912.152 temperature=75.858 | | Etotal =-14135.100 grad(E)=14.062 E(BOND)=698.977 E(ANGL)=407.793 | | E(DIHE)=2017.257 E(IMPR)=107.416 E(VDW )=1161.538 E(ELEC)=-18585.367 | | E(HARM)=0.000 E(CDIH)=4.780 E(NCS )=0.000 E(NOE )=52.506 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=81.203 E(kin)=21.423 temperature=1.782 | | Etotal =64.244 grad(E)=0.371 E(BOND)=18.913 E(ANGL)=12.970 | | E(DIHE)=4.701 E(IMPR)=4.128 E(VDW )=31.712 E(ELEC)=76.289 | | E(HARM)=0.000 E(CDIH)=1.136 E(NCS )=0.000 E(NOE )=2.496 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 1.24516 22.35031 -5.66086 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 4034 SELRPN: 695 atoms have been selected out of 4034 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 4034 SELRPN: 695 atoms have been selected out of 4034 SELRPN: 695 atoms have been selected out of 4034 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4034 atoms have been selected out of 4034 SELRPN: 4034 atoms have been selected out of 4034 SELRPN: 4034 atoms have been selected out of 4034 SELRPN: 4034 atoms have been selected out of 4034 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 4034 SELRPN: 7 atoms have been selected out of 4034 SELRPN: 7 atoms have been selected out of 4034 SELRPN: 7 atoms have been selected out of 4034 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 4034 SELRPN: 8 atoms have been selected out of 4034 SELRPN: 8 atoms have been selected out of 4034 SELRPN: 8 atoms have been selected out of 4034 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 4034 SELRPN: 10 atoms have been selected out of 4034 SELRPN: 10 atoms have been selected out of 4034 SELRPN: 10 atoms have been selected out of 4034 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 4034 SELRPN: 3 atoms have been selected out of 4034 SELRPN: 3 atoms have been selected out of 4034 SELRPN: 3 atoms have been selected out of 4034 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 81 atoms have been selected out of 4034 SELRPN: 90 atoms have been selected out of 4034 SELRPN: 90 atoms have been selected out of 4034 SELRPN: 81 atoms have been selected out of 4034 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 89 atoms have been selected out of 4034 SELRPN: 90 atoms have been selected out of 4034 SELRPN: 90 atoms have been selected out of 4034 SELRPN: 90 atoms have been selected out of 4034 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 87 atoms have been selected out of 4034 SELRPN: 90 atoms have been selected out of 4034 SELRPN: 90 atoms have been selected out of 4034 SELRPN: 90 atoms have been selected out of 4034 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 90 atoms have been selected out of 4034 SELRPN: 90 atoms have been selected out of 4034 SELRPN: 90 atoms have been selected out of 4034 SELRPN: 90 atoms have been selected out of 4034 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 21 atoms have been selected out of 4034 SELRPN: 90 atoms have been selected out of 4034 SELRPN: 90 atoms have been selected out of 4034 SELRPN: 90 atoms have been selected out of 4034 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4034 atoms have been selected out of 4034 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4034 atoms have been selected out of 4034 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4034 atoms have been selected out of 4034 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= 12102 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 1.24516 22.35031 -5.66086 velocity [A/ps] : 0.00896 0.00104 0.00443 ang. mom. [amu A/ps] : -55319.04861 -3681.42056 -88463.61073 kin. ener. [Kcal/mol] : 0.02435 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 1.24516 22.35031 -5.66086 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)=-13545.502 E(kin)=598.183 temperature=49.747 | | Etotal =-14143.685 grad(E)=14.024 E(BOND)=701.185 E(ANGL)=421.303 | | E(DIHE)=2024.427 E(IMPR)=113.986 E(VDW )=1151.317 E(ELEC)=-18609.046 | | E(HARM)=0.000 E(CDIH)=4.430 E(NCS )=0.000 E(NOE )=48.713 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 544260 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-13875.819 E(kin)=618.994 temperature=51.478 | | Etotal =-14494.813 grad(E)=11.308 E(BOND)=626.998 E(ANGL)=342.705 | | E(DIHE)=2014.132 E(IMPR)=88.989 E(VDW )=1179.310 E(ELEC)=-18798.850 | | E(HARM)=0.000 E(CDIH)=4.887 E(NCS )=0.000 E(NOE )=47.018 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13752.301 E(kin)=641.633 temperature=53.361 | | Etotal =-14393.934 grad(E)=11.893 E(BOND)=636.375 E(ANGL)=353.513 | | E(DIHE)=2020.316 E(IMPR)=96.201 E(VDW )=1144.152 E(ELEC)=-18697.041 | | E(HARM)=0.000 E(CDIH)=4.133 E(NCS )=0.000 E(NOE )=48.415 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=101.271 E(kin)=22.624 temperature=1.881 | | Etotal =85.026 grad(E)=0.599 E(BOND)=16.026 E(ANGL)=19.455 | | E(DIHE)=3.294 E(IMPR)=4.636 E(VDW )=16.048 E(ELEC)=63.553 | | E(HARM)=0.000 E(CDIH)=0.408 E(NCS )=0.000 E(NOE )=1.444 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 545263 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-13917.237 E(kin)=607.272 temperature=50.503 | | Etotal =-14524.508 grad(E)=10.951 E(BOND)=629.439 E(ANGL)=329.938 | | E(DIHE)=2012.088 E(IMPR)=88.868 E(VDW )=1288.206 E(ELEC)=-18925.890 | | E(HARM)=0.000 E(CDIH)=3.415 E(NCS )=0.000 E(NOE )=49.427 | | 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)=-13900.773 E(kin)=605.829 temperature=50.383 | | Etotal =-14506.602 grad(E)=11.235 E(BOND)=628.014 E(ANGL)=332.258 | | E(DIHE)=2012.674 E(IMPR)=87.472 E(VDW )=1253.757 E(ELEC)=-18873.183 | | E(HARM)=0.000 E(CDIH)=4.302 E(NCS )=0.000 E(NOE )=48.104 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=11.848 E(kin)=8.218 temperature=0.683 | | Etotal =13.393 grad(E)=0.230 E(BOND)=10.489 E(ANGL)=7.671 | | E(DIHE)=2.210 E(IMPR)=3.409 E(VDW )=33.695 E(ELEC)=40.754 | | E(HARM)=0.000 E(CDIH)=0.815 E(NCS )=0.000 E(NOE )=3.484 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-13826.537 E(kin)=623.731 temperature=51.872 | | Etotal =-14450.268 grad(E)=11.564 E(BOND)=632.195 E(ANGL)=342.885 | | E(DIHE)=2016.495 E(IMPR)=91.837 E(VDW )=1198.954 E(ELEC)=-18785.112 | | E(HARM)=0.000 E(CDIH)=4.218 E(NCS )=0.000 E(NOE )=48.260 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=103.485 E(kin)=24.702 temperature=2.054 | | Etotal =82.933 grad(E)=0.561 E(BOND)=14.174 E(ANGL)=18.210 | | E(DIHE)=4.740 E(IMPR)=5.967 E(VDW )=60.826 E(ELEC)=102.988 | | E(HARM)=0.000 E(CDIH)=0.650 E(NCS )=0.000 E(NOE )=2.671 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 545981 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-13909.164 E(kin)=604.844 temperature=50.301 | | Etotal =-14514.008 grad(E)=11.126 E(BOND)=631.458 E(ANGL)=333.055 | | E(DIHE)=2012.820 E(IMPR)=86.023 E(VDW )=1221.636 E(ELEC)=-18857.186 | | E(HARM)=0.000 E(CDIH)=3.728 E(NCS )=0.000 E(NOE )=54.459 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13917.910 E(kin)=600.332 temperature=49.926 | | Etotal =-14518.242 grad(E)=11.161 E(BOND)=620.572 E(ANGL)=332.282 | | E(DIHE)=2011.525 E(IMPR)=89.179 E(VDW )=1237.813 E(ELEC)=-18863.329 | | E(HARM)=0.000 E(CDIH)=4.379 E(NCS )=0.000 E(NOE )=49.337 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=4.301 E(kin)=6.775 temperature=0.563 | | Etotal =8.348 grad(E)=0.172 E(BOND)=10.945 E(ANGL)=6.932 | | E(DIHE)=2.654 E(IMPR)=2.222 E(VDW )=20.888 E(ELEC)=25.309 | | E(HARM)=0.000 E(CDIH)=0.706 E(NCS )=0.000 E(NOE )=1.748 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-13856.995 E(kin)=615.931 temperature=51.223 | | Etotal =-14472.926 grad(E)=11.430 E(BOND)=628.321 E(ANGL)=339.351 | | E(DIHE)=2014.838 E(IMPR)=90.951 E(VDW )=1211.907 E(ELEC)=-18811.185 | | E(HARM)=0.000 E(CDIH)=4.271 E(NCS )=0.000 E(NOE )=48.619 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=94.873 E(kin)=23.319 temperature=1.939 | | Etotal =75.069 grad(E)=0.505 E(BOND)=14.279 E(ANGL)=16.189 | | E(DIHE)=4.777 E(IMPR)=5.192 E(VDW )=54.291 E(ELEC)=92.973 | | E(HARM)=0.000 E(CDIH)=0.673 E(NCS )=0.000 E(NOE )=2.457 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 546392 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 546878 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-13883.618 E(kin)=584.505 temperature=48.610 | | Etotal =-14468.123 grad(E)=11.580 E(BOND)=646.321 E(ANGL)=345.313 | | E(DIHE)=2005.790 E(IMPR)=87.131 E(VDW )=1202.141 E(ELEC)=-18807.767 | | E(HARM)=0.000 E(CDIH)=4.326 E(NCS )=0.000 E(NOE )=48.621 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-13899.128 E(kin)=597.733 temperature=49.710 | | Etotal =-14496.861 grad(E)=11.251 E(BOND)=625.330 E(ANGL)=335.495 | | E(DIHE)=2007.879 E(IMPR)=89.450 E(VDW )=1209.577 E(ELEC)=-18820.386 | | E(HARM)=0.000 E(CDIH)=4.171 E(NCS )=0.000 E(NOE )=51.623 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=6.137 E(kin)=5.092 temperature=0.423 | | Etotal =9.241 grad(E)=0.126 E(BOND)=10.164 E(ANGL)=5.666 | | E(DIHE)=2.531 E(IMPR)=4.424 E(VDW )=9.207 E(ELEC)=18.461 | | E(HARM)=0.000 E(CDIH)=0.552 E(NCS )=0.000 E(NOE )=1.575 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-13867.528 E(kin)=611.382 temperature=50.845 | | Etotal =-14478.910 grad(E)=11.385 E(BOND)=627.573 E(ANGL)=338.387 | | E(DIHE)=2013.098 E(IMPR)=90.576 E(VDW )=1211.325 E(ELEC)=-18813.485 | | E(HARM)=0.000 E(CDIH)=4.246 E(NCS )=0.000 E(NOE )=49.370 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=84.220 E(kin)=21.827 temperature=1.815 | | Etotal =65.994 grad(E)=0.449 E(BOND)=13.432 E(ANGL)=14.400 | | E(DIHE)=5.272 E(IMPR)=5.053 E(VDW )=47.253 E(ELEC)=81.142 | | E(HARM)=0.000 E(CDIH)=0.646 E(NCS )=0.000 E(NOE )=2.615 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 1.24516 22.35031 -5.66086 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 4034 SELRPN: 695 atoms have been selected out of 4034 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 4034 SELRPN: 695 atoms have been selected out of 4034 SELRPN: 695 atoms have been selected out of 4034 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4034 atoms have been selected out of 4034 SELRPN: 4034 atoms have been selected out of 4034 SELRPN: 4034 atoms have been selected out of 4034 SELRPN: 4034 atoms have been selected out of 4034 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 4034 SELRPN: 7 atoms have been selected out of 4034 SELRPN: 7 atoms have been selected out of 4034 SELRPN: 7 atoms have been selected out of 4034 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 4034 SELRPN: 8 atoms have been selected out of 4034 SELRPN: 8 atoms have been selected out of 4034 SELRPN: 8 atoms have been selected out of 4034 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 4034 SELRPN: 10 atoms have been selected out of 4034 SELRPN: 10 atoms have been selected out of 4034 SELRPN: 10 atoms have been selected out of 4034 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 4034 SELRPN: 3 atoms have been selected out of 4034 SELRPN: 3 atoms have been selected out of 4034 SELRPN: 3 atoms have been selected out of 4034 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 81 atoms have been selected out of 4034 SELRPN: 90 atoms have been selected out of 4034 SELRPN: 90 atoms have been selected out of 4034 SELRPN: 81 atoms have been selected out of 4034 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 89 atoms have been selected out of 4034 SELRPN: 90 atoms have been selected out of 4034 SELRPN: 90 atoms have been selected out of 4034 SELRPN: 90 atoms have been selected out of 4034 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 87 atoms have been selected out of 4034 SELRPN: 90 atoms have been selected out of 4034 SELRPN: 90 atoms have been selected out of 4034 SELRPN: 90 atoms have been selected out of 4034 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 90 atoms have been selected out of 4034 SELRPN: 90 atoms have been selected out of 4034 SELRPN: 90 atoms have been selected out of 4034 SELRPN: 90 atoms have been selected out of 4034 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 21 atoms have been selected out of 4034 SELRPN: 90 atoms have been selected out of 4034 SELRPN: 90 atoms have been selected out of 4034 SELRPN: 90 atoms have been selected out of 4034 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4034 atoms have been selected out of 4034 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4034 atoms have been selected out of 4034 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4034 atoms have been selected out of 4034 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= 12102 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 1.24516 22.35031 -5.66086 velocity [A/ps] : 0.01051 -0.00160 0.00786 ang. mom. [amu A/ps] : 37682.60458 -34494.51325 28640.59161 kin. ener. [Kcal/mol] : 0.04210 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 1.24516 22.35031 -5.66086 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)=-14158.004 E(kin)=310.119 temperature=25.791 | | Etotal =-14468.123 grad(E)=11.580 E(BOND)=646.321 E(ANGL)=345.313 | | E(DIHE)=2005.790 E(IMPR)=87.131 E(VDW )=1202.141 E(ELEC)=-18807.767 | | E(HARM)=0.000 E(CDIH)=4.326 E(NCS )=0.000 E(NOE )=48.621 | | 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 | ------------------------------------------------------------------------------- --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-14513.129 E(kin)=313.377 temperature=26.062 | | Etotal =-14826.506 grad(E)=7.940 E(BOND)=557.721 E(ANGL)=273.915 | | E(DIHE)=2008.460 E(IMPR)=71.220 E(VDW )=1230.790 E(ELEC)=-19020.627 | | E(HARM)=0.000 E(CDIH)=3.422 E(NCS )=0.000 E(NOE )=48.593 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14388.278 E(kin)=343.748 temperature=28.587 | | Etotal =-14732.026 grad(E)=8.615 E(BOND)=563.484 E(ANGL)=284.524 | | E(DIHE)=2006.280 E(IMPR)=76.927 E(VDW )=1199.276 E(ELEC)=-18913.952 | | E(HARM)=0.000 E(CDIH)=4.216 E(NCS )=0.000 E(NOE )=47.219 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=107.104 E(kin)=25.228 temperature=2.098 | | Etotal =86.045 grad(E)=0.781 E(BOND)=13.686 E(ANGL)=16.001 | | E(DIHE)=1.476 E(IMPR)=3.121 E(VDW )=12.106 E(ELEC)=65.748 | | E(HARM)=0.000 E(CDIH)=0.457 E(NCS )=0.000 E(NOE )=1.518 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 547193 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 547462 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-14552.652 E(kin)=304.660 temperature=25.337 | | Etotal =-14857.313 grad(E)=7.412 E(BOND)=556.275 E(ANGL)=268.179 | | E(DIHE)=2005.073 E(IMPR)=73.053 E(VDW )=1320.483 E(ELEC)=-19133.607 | | E(HARM)=0.000 E(CDIH)=4.212 E(NCS )=0.000 E(NOE )=49.019 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14537.055 E(kin)=305.084 temperature=25.372 | | Etotal =-14842.139 grad(E)=7.736 E(BOND)=551.931 E(ANGL)=268.426 | | E(DIHE)=2005.824 E(IMPR)=74.672 E(VDW )=1277.567 E(ELEC)=-19071.313 | | E(HARM)=0.000 E(CDIH)=3.958 E(NCS )=0.000 E(NOE )=46.796 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=10.004 E(kin)=6.589 temperature=0.548 | | Etotal =10.800 grad(E)=0.296 E(BOND)=8.456 E(ANGL)=4.992 | | E(DIHE)=1.344 E(IMPR)=1.916 E(VDW )=25.330 E(ELEC)=36.376 | | E(HARM)=0.000 E(CDIH)=0.402 E(NCS )=0.000 E(NOE )=1.305 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-14462.666 E(kin)=324.416 temperature=26.980 | | Etotal =-14787.083 grad(E)=8.176 E(BOND)=557.707 E(ANGL)=276.475 | | E(DIHE)=2006.052 E(IMPR)=75.799 E(VDW )=1238.421 E(ELEC)=-18992.633 | | E(HARM)=0.000 E(CDIH)=4.087 E(NCS )=0.000 E(NOE )=47.008 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=106.392 E(kin)=26.714 temperature=2.222 | | Etotal =82.410 grad(E)=0.736 E(BOND)=12.759 E(ANGL)=14.327 | | E(DIHE)=1.430 E(IMPR)=2.824 E(VDW )=43.891 E(ELEC)=94.940 | | E(HARM)=0.000 E(CDIH)=0.449 E(NCS )=0.000 E(NOE )=1.431 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 547656 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-14543.949 E(kin)=305.956 temperature=25.444 | | Etotal =-14849.905 grad(E)=7.497 E(BOND)=546.551 E(ANGL)=269.471 | | E(DIHE)=2008.340 E(IMPR)=76.014 E(VDW )=1263.563 E(ELEC)=-19064.859 | | E(HARM)=0.000 E(CDIH)=4.851 E(NCS )=0.000 E(NOE )=46.164 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14550.185 E(kin)=299.634 temperature=24.919 | | Etotal =-14849.819 grad(E)=7.664 E(BOND)=552.523 E(ANGL)=264.719 | | E(DIHE)=2008.433 E(IMPR)=72.722 E(VDW )=1299.816 E(ELEC)=-19099.966 | | E(HARM)=0.000 E(CDIH)=3.935 E(NCS )=0.000 E(NOE )=47.999 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=3.944 E(kin)=4.484 temperature=0.373 | | Etotal =6.076 grad(E)=0.152 E(BOND)=7.107 E(ANGL)=5.190 | | E(DIHE)=1.702 E(IMPR)=1.969 E(VDW )=15.771 E(ELEC)=18.200 | | E(HARM)=0.000 E(CDIH)=0.576 E(NCS )=0.000 E(NOE )=1.859 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-14491.839 E(kin)=316.156 temperature=26.293 | | Etotal =-14807.995 grad(E)=8.005 E(BOND)=555.979 E(ANGL)=272.557 | | E(DIHE)=2006.846 E(IMPR)=74.773 E(VDW )=1258.886 E(ELEC)=-19028.410 | | E(HARM)=0.000 E(CDIH)=4.036 E(NCS )=0.000 E(NOE )=47.338 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=96.195 E(kin)=24.879 temperature=2.069 | | Etotal =73.584 grad(E)=0.654 E(BOND)=11.460 E(ANGL)=13.287 | | E(DIHE)=1.894 E(IMPR)=2.952 E(VDW )=46.956 E(ELEC)=93.164 | | E(HARM)=0.000 E(CDIH)=0.500 E(NCS )=0.000 E(NOE )=1.654 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 547738 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-14519.367 E(kin)=293.724 temperature=24.427 | | Etotal =-14813.091 grad(E)=8.032 E(BOND)=554.008 E(ANGL)=277.015 | | E(DIHE)=2016.302 E(IMPR)=79.622 E(VDW )=1247.274 E(ELEC)=-19036.470 | | E(HARM)=0.000 E(CDIH)=4.282 E(NCS )=0.000 E(NOE )=44.875 | | 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)=-14535.750 E(kin)=297.458 temperature=24.738 | | Etotal =-14833.208 grad(E)=7.764 E(BOND)=551.238 E(ANGL)=266.151 | | E(DIHE)=2016.038 E(IMPR)=75.537 E(VDW )=1250.077 E(ELEC)=-19043.382 | | E(HARM)=0.000 E(CDIH)=3.575 E(NCS )=0.000 E(NOE )=47.558 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=7.580 E(kin)=3.220 temperature=0.268 | | Etotal =9.514 grad(E)=0.098 E(BOND)=7.385 E(ANGL)=4.850 | | E(DIHE)=2.627 E(IMPR)=2.149 E(VDW )=5.816 E(ELEC)=12.093 | | E(HARM)=0.000 E(CDIH)=0.407 E(NCS )=0.000 E(NOE )=1.379 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-14502.817 E(kin)=311.481 temperature=25.904 | | Etotal =-14814.298 grad(E)=7.945 E(BOND)=554.794 E(ANGL)=270.955 | | E(DIHE)=2009.144 E(IMPR)=74.964 E(VDW )=1256.684 E(ELEC)=-19032.153 | | E(HARM)=0.000 E(CDIH)=3.921 E(NCS )=0.000 E(NOE )=47.393 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=85.534 E(kin)=23.073 temperature=1.919 | | Etotal =64.829 grad(E)=0.578 E(BOND)=10.787 E(ANGL)=12.082 | | E(DIHE)=4.501 E(IMPR)=2.793 E(VDW )=40.947 E(ELEC)=81.168 | | E(HARM)=0.000 E(CDIH)=0.519 E(NCS )=0.000 E(NOE )=1.593 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 1.24516 22.35031 -5.66086 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= 12102 --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-14813.091 grad(E)=8.032 E(BOND)=554.008 E(ANGL)=277.015 | | E(DIHE)=2016.302 E(IMPR)=79.622 E(VDW )=1247.274 E(ELEC)=-19036.470 | | E(HARM)=0.000 E(CDIH)=4.282 E(NCS )=0.000 E(NOE )=44.875 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.0000 ----------------------- | Etotal =-14820.952 grad(E)=7.692 E(BOND)=550.453 E(ANGL)=273.661 | | E(DIHE)=2016.326 E(IMPR)=79.016 E(VDW )=1247.207 E(ELEC)=-19036.729 | | E(HARM)=0.000 E(CDIH)=4.233 E(NCS )=0.000 E(NOE )=44.881 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 3 ------ stepsize= 0.0001 ----------------------- | Etotal =-14876.338 grad(E)=4.898 E(BOND)=524.771 E(ANGL)=250.986 | | E(DIHE)=2016.607 E(IMPR)=74.850 E(VDW )=1246.716 E(ELEC)=-19039.065 | | E(HARM)=0.000 E(CDIH)=3.863 E(NCS )=0.000 E(NOE )=44.934 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0001 ----------------------- | Etotal =-14907.563 grad(E)=3.845 E(BOND)=507.571 E(ANGL)=242.306 | | E(DIHE)=2017.247 E(IMPR)=72.950 E(VDW )=1246.352 E(ELEC)=-19042.585 | | E(HARM)=0.000 E(CDIH)=3.568 E(NCS )=0.000 E(NOE )=45.029 | | 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= 5 ------ stepsize= 0.0002 ----------------------- | Etotal =-14932.825 grad(E)=3.846 E(BOND)=490.911 E(ANGL)=235.095 | | E(DIHE)=2016.926 E(IMPR)=72.978 E(VDW )=1245.666 E(ELEC)=-19042.989 | | E(HARM)=0.000 E(CDIH)=3.596 E(NCS )=0.000 E(NOE )=44.994 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= 0.0000 ----------------------- | Etotal =-14933.552 grad(E)=4.552 E(BOND)=488.987 E(ANGL)=234.104 | | E(DIHE)=2016.889 E(IMPR)=75.372 E(VDW )=1245.558 E(ELEC)=-19043.071 | | E(HARM)=0.000 E(CDIH)=3.619 E(NCS )=0.000 E(NOE )=44.990 | | E(COUP)=0.000 E(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 =-14948.710 grad(E)=4.098 E(BOND)=484.338 E(ANGL)=228.843 | | E(DIHE)=2016.271 E(IMPR)=72.370 E(VDW )=1244.670 E(ELEC)=-19043.987 | | E(HARM)=0.000 E(CDIH)=3.790 E(NCS )=0.000 E(NOE )=44.996 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= -0.0001 ----------------------- | Etotal =-14951.898 grad(E)=2.564 E(BOND)=483.392 E(ANGL)=229.377 | | E(DIHE)=2016.431 E(IMPR)=69.035 E(VDW )=1244.873 E(ELEC)=-19043.714 | | E(HARM)=0.000 E(CDIH)=3.724 E(NCS )=0.000 E(NOE )=44.985 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= 0.0001 ----------------------- | Etotal =-14960.361 grad(E)=1.893 E(BOND)=480.957 E(ANGL)=226.884 | | E(DIHE)=2016.439 E(IMPR)=67.502 E(VDW )=1244.266 E(ELEC)=-19045.011 | | E(HARM)=0.000 E(CDIH)=3.590 E(NCS )=0.000 E(NOE )=45.012 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 10 ------ stepsize= 0.0001 ----------------------- | Etotal =-14962.562 grad(E)=2.735 E(BOND)=480.058 E(ANGL)=225.545 | | E(DIHE)=2016.519 E(IMPR)=69.047 E(VDW )=1243.804 E(ELEC)=-19046.093 | | E(HARM)=0.000 E(CDIH)=3.514 E(NCS )=0.000 E(NOE )=45.043 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= 0.0002 ----------------------- | Etotal =-14974.307 grad(E)=2.551 E(BOND)=478.973 E(ANGL)=222.039 | | E(DIHE)=2016.817 E(IMPR)=67.753 E(VDW )=1242.235 E(ELEC)=-19050.725 | | E(HARM)=0.000 E(CDIH)=3.433 E(NCS )=0.000 E(NOE )=45.169 | | 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= 12 ------ stepsize= 0.0000 ----------------------- | Etotal =-14974.429 grad(E)=2.822 E(BOND)=479.154 E(ANGL)=221.827 | | E(DIHE)=2016.857 E(IMPR)=68.287 E(VDW )=1242.077 E(ELEC)=-19051.246 | | E(HARM)=0.000 E(CDIH)=3.428 E(NCS )=0.000 E(NOE )=45.187 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= 0.0002 ----------------------- | Etotal =-14986.938 grad(E)=2.158 E(BOND)=480.424 E(ANGL)=218.904 | | E(DIHE)=2016.595 E(IMPR)=67.000 E(VDW )=1240.024 E(ELEC)=-19058.763 | | E(HARM)=0.000 E(CDIH)=3.464 E(NCS )=0.000 E(NOE )=45.413 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= 0.0000 ----------------------- | Etotal =-14986.975 grad(E)=2.276 E(BOND)=480.680 E(ANGL)=218.864 | | E(DIHE)=2016.592 E(IMPR)=67.260 E(VDW )=1239.922 E(ELEC)=-19059.192 | | E(HARM)=0.000 E(CDIH)=3.469 E(NCS )=0.000 E(NOE )=45.429 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 15 ------ stepsize= 0.0003 ----------------------- | Etotal =-14997.230 grad(E)=2.017 E(BOND)=481.125 E(ANGL)=217.229 | | E(DIHE)=2016.062 E(IMPR)=65.894 E(VDW )=1238.407 E(ELEC)=-19065.107 | | E(HARM)=0.000 E(CDIH)=3.546 E(NCS )=0.000 E(NOE )=45.613 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 16 ------ stepsize= 0.0001 ----------------------- | Etotal =-14997.952 grad(E)=2.596 E(BOND)=482.169 E(ANGL)=217.187 | | E(DIHE)=2015.968 E(IMPR)=66.630 E(VDW )=1237.959 E(ELEC)=-19067.137 | | E(HARM)=0.000 E(CDIH)=3.581 E(NCS )=0.000 E(NOE )=45.690 | | E(COUP)=0.000 E(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 =-15008.139 grad(E)=3.231 E(BOND)=483.180 E(ANGL)=215.625 | | E(DIHE)=2015.801 E(IMPR)=67.479 E(VDW )=1236.318 E(ELEC)=-19075.919 | | E(HARM)=0.000 E(CDIH)=3.462 E(NCS )=0.000 E(NOE )=45.915 | | 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= 18 ------ stepsize= 0.0000 ----------------------- | Etotal =-15008.192 grad(E)=3.010 E(BOND)=482.976 E(ANGL)=215.613 | | E(DIHE)=2015.809 E(IMPR)=66.975 E(VDW )=1236.407 E(ELEC)=-19075.334 | | E(HARM)=0.000 E(CDIH)=3.466 E(NCS )=0.000 E(NOE )=45.897 | | 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= 19 ------ stepsize= 0.0002 ----------------------- | Etotal =-15018.439 grad(E)=2.227 E(BOND)=483.714 E(ANGL)=215.025 | | E(DIHE)=2016.065 E(IMPR)=65.871 E(VDW )=1235.324 E(ELEC)=-19083.877 | | E(HARM)=0.000 E(CDIH)=3.389 E(NCS )=0.000 E(NOE )=46.052 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 20 ------ stepsize= 0.0000 ----------------------- | Etotal =-15018.439 grad(E)=2.228 E(BOND)=483.715 E(ANGL)=215.025 | | E(DIHE)=2016.065 E(IMPR)=65.872 E(VDW )=1235.324 E(ELEC)=-19083.880 | | E(HARM)=0.000 E(CDIH)=3.389 E(NCS )=0.000 E(NOE )=46.053 | | 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= 21 ------ stepsize= 0.0002 ----------------------- | Etotal =-15026.744 grad(E)=1.387 E(BOND)=482.578 E(ANGL)=214.055 | | E(DIHE)=2015.886 E(IMPR)=64.651 E(VDW )=1235.050 E(ELEC)=-19088.359 | | E(HARM)=0.000 E(CDIH)=3.361 E(NCS )=0.000 E(NOE )=46.035 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 22 ------ stepsize= 0.0002 ----------------------- | Etotal =-15029.228 grad(E)=1.698 E(BOND)=483.806 E(ANGL)=214.102 | | E(DIHE)=2015.779 E(IMPR)=65.128 E(VDW )=1235.004 E(ELEC)=-19092.472 | | E(HARM)=0.000 E(CDIH)=3.388 E(NCS )=0.000 E(NOE )=46.038 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 23 ------ stepsize= 0.0004 ----------------------- | Etotal =-15034.589 grad(E)=2.068 E(BOND)=483.867 E(ANGL)=213.763 | | E(DIHE)=2015.310 E(IMPR)=65.553 E(VDW )=1234.601 E(ELEC)=-19097.065 | | E(HARM)=0.000 E(CDIH)=3.496 E(NCS )=0.000 E(NOE )=45.885 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 24 ------ stepsize= 0.0000 ----------------------- | Etotal =-15034.702 grad(E)=1.795 E(BOND)=483.617 E(ANGL)=213.669 | | E(DIHE)=2015.365 E(IMPR)=65.119 E(VDW )=1234.633 E(ELEC)=-19096.488 | | E(HARM)=0.000 E(CDIH)=3.480 E(NCS )=0.000 E(NOE )=45.903 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 25 ------ stepsize= 0.0003 ----------------------- | Etotal =-15038.217 grad(E)=2.805 E(BOND)=482.949 E(ANGL)=213.617 | | E(DIHE)=2014.948 E(IMPR)=66.376 E(VDW )=1234.549 E(ELEC)=-19099.811 | | E(HARM)=0.000 E(CDIH)=3.485 E(NCS )=0.000 E(NOE )=45.667 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 26 ------ stepsize= -0.0001 ----------------------- | Etotal =-15038.733 grad(E)=2.011 E(BOND)=482.897 E(ANGL)=213.474 | | E(DIHE)=2015.052 E(IMPR)=65.032 E(VDW )=1234.543 E(ELEC)=-19098.937 | | E(HARM)=0.000 E(CDIH)=3.480 E(NCS )=0.000 E(NOE )=45.727 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 27 ------ stepsize= 0.0002 ----------------------- | Etotal =-15044.536 grad(E)=1.374 E(BOND)=481.291 E(ANGL)=213.341 | | E(DIHE)=2014.778 E(IMPR)=63.858 E(VDW )=1234.622 E(ELEC)=-19101.375 | | E(HARM)=0.000 E(CDIH)=3.447 E(NCS )=0.000 E(NOE )=45.502 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 28 ------ stepsize= 0.0001 ----------------------- | Etotal =-15045.926 grad(E)=1.875 E(BOND)=480.849 E(ANGL)=213.846 | | E(DIHE)=2014.587 E(IMPR)=64.485 E(VDW )=1234.807 E(ELEC)=-19103.280 | | E(HARM)=0.000 E(CDIH)=3.439 E(NCS )=0.000 E(NOE )=45.339 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 29 ------ stepsize= 0.0003 ----------------------- | Etotal =-15052.766 grad(E)=1.475 E(BOND)=479.259 E(ANGL)=214.191 | | E(DIHE)=2014.689 E(IMPR)=63.570 E(VDW )=1235.372 E(ELEC)=-19108.305 | | E(HARM)=0.000 E(CDIH)=3.494 E(NCS )=0.000 E(NOE )=44.963 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 30 ------ stepsize= 0.0000 ----------------------- | Etotal =-15052.827 grad(E)=1.616 E(BOND)=479.310 E(ANGL)=214.339 | | E(DIHE)=2014.704 E(IMPR)=63.758 E(VDW )=1235.457 E(ELEC)=-19108.825 | | E(HARM)=0.000 E(CDIH)=3.502 E(NCS )=0.000 E(NOE )=44.927 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 31 ------ stepsize= 0.0003 ----------------------- | Etotal =-15056.072 grad(E)=2.289 E(BOND)=479.446 E(ANGL)=213.898 | | E(DIHE)=2014.673 E(IMPR)=64.516 E(VDW )=1236.108 E(ELEC)=-19113.014 | | E(HARM)=0.000 E(CDIH)=3.602 E(NCS )=0.000 E(NOE )=44.700 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 32 ------ stepsize= -0.0001 ----------------------- | Etotal =-15056.576 grad(E)=1.618 E(BOND)=479.088 E(ANGL)=213.821 | | E(DIHE)=2014.673 E(IMPR)=63.505 E(VDW )=1235.902 E(ELEC)=-19111.892 | | E(HARM)=0.000 E(CDIH)=3.570 E(NCS )=0.000 E(NOE )=44.758 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 33 ------ stepsize= 0.0002 ----------------------- | Etotal =-15059.870 grad(E)=1.637 E(BOND)=479.357 E(ANGL)=213.140 | | E(DIHE)=2014.314 E(IMPR)=63.742 E(VDW )=1236.511 E(ELEC)=-19115.189 | | E(HARM)=0.000 E(CDIH)=3.552 E(NCS )=0.000 E(NOE )=44.703 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 34 ------ stepsize= 0.0000 ----------------------- | Etotal =-15059.919 grad(E)=1.450 E(BOND)=479.243 E(ANGL)=213.154 | | E(DIHE)=2014.350 E(IMPR)=63.469 E(VDW )=1236.437 E(ELEC)=-19114.833 | | E(HARM)=0.000 E(CDIH)=3.553 E(NCS )=0.000 E(NOE )=44.708 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 35 ------ stepsize= 0.0002 ----------------------- | Etotal =-15063.764 grad(E)=1.234 E(BOND)=478.771 E(ANGL)=212.179 | | E(DIHE)=2014.251 E(IMPR)=63.272 E(VDW )=1237.089 E(ELEC)=-19117.576 | | E(HARM)=0.000 E(CDIH)=3.465 E(NCS )=0.000 E(NOE )=44.785 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 36 ------ stepsize= 0.0002 ----------------------- | Etotal =-15064.633 grad(E)=1.868 E(BOND)=478.941 E(ANGL)=211.821 | | E(DIHE)=2014.197 E(IMPR)=64.126 E(VDW )=1237.649 E(ELEC)=-19119.629 | | E(HARM)=0.000 E(CDIH)=3.411 E(NCS )=0.000 E(NOE )=44.852 | | 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= 37 ------ stepsize= 0.0002 ----------------------- | Etotal =-15068.229 grad(E)=2.009 E(BOND)=479.655 E(ANGL)=210.814 | | E(DIHE)=2014.217 E(IMPR)=64.509 E(VDW )=1239.397 E(ELEC)=-19125.289 | | E(HARM)=0.000 E(CDIH)=3.350 E(NCS )=0.000 E(NOE )=45.119 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 38 ------ stepsize= 0.0000 ----------------------- | Etotal =-15068.444 grad(E)=1.585 E(BOND)=479.355 E(ANGL)=210.898 | | E(DIHE)=2014.209 E(IMPR)=63.842 E(VDW )=1239.035 E(ELEC)=-19124.208 | | E(HARM)=0.000 E(CDIH)=3.360 E(NCS )=0.000 E(NOE )=45.064 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 39 ------ stepsize= 0.0002 ----------------------- | Etotal =-15072.390 grad(E)=1.055 E(BOND)=479.492 E(ANGL)=209.902 | | E(DIHE)=2014.230 E(IMPR)=63.076 E(VDW )=1240.214 E(ELEC)=-19127.982 | | E(HARM)=0.000 E(CDIH)=3.414 E(NCS )=0.000 E(NOE )=45.263 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 40 ------ stepsize= 0.0001 ----------------------- | Etotal =-15073.308 grad(E)=1.412 E(BOND)=480.304 E(ANGL)=209.568 | | E(DIHE)=2014.281 E(IMPR)=63.300 E(VDW )=1241.203 E(ELEC)=-19130.866 | | E(HARM)=0.000 E(CDIH)=3.474 E(NCS )=0.000 E(NOE )=45.426 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 41 ------ stepsize= 0.0003 ----------------------- | Etotal =-15077.310 grad(E)=1.339 E(BOND)=480.855 E(ANGL)=209.212 | | E(DIHE)=2013.685 E(IMPR)=63.084 E(VDW )=1242.784 E(ELEC)=-19136.154 | | E(HARM)=0.000 E(CDIH)=3.448 E(NCS )=0.000 E(NOE )=45.775 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 42 ------ stepsize= 0.0000 ----------------------- | Etotal =-15077.316 grad(E)=1.392 E(BOND)=480.924 E(ANGL)=209.225 | | E(DIHE)=2013.665 E(IMPR)=63.146 E(VDW )=1242.855 E(ELEC)=-19136.369 | | E(HARM)=0.000 E(CDIH)=3.447 E(NCS )=0.000 E(NOE )=45.790 | | 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= 43 ------ stepsize= 0.0003 ----------------------- | Etotal =-15079.917 grad(E)=2.085 E(BOND)=481.387 E(ANGL)=209.137 | | E(DIHE)=2013.430 E(IMPR)=63.532 E(VDW )=1244.641 E(ELEC)=-19141.542 | | E(HARM)=0.000 E(CDIH)=3.384 E(NCS )=0.000 E(NOE )=46.114 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 44 ------ stepsize= -0.0001 ----------------------- | Etotal =-15080.240 grad(E)=1.528 E(BOND)=481.041 E(ANGL)=209.025 | | E(DIHE)=2013.481 E(IMPR)=62.875 E(VDW )=1244.170 E(ELEC)=-19140.257 | | E(HARM)=0.000 E(CDIH)=3.396 E(NCS )=0.000 E(NOE )=46.030 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 45 ------ stepsize= 0.0002 ----------------------- | Etotal =-15082.653 grad(E)=1.465 E(BOND)=481.354 E(ANGL)=208.885 | | E(DIHE)=2013.176 E(IMPR)=62.805 E(VDW )=1245.511 E(ELEC)=-19143.993 | | E(HARM)=0.000 E(CDIH)=3.392 E(NCS )=0.000 E(NOE )=46.218 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 46 ------ stepsize= 0.0000 ----------------------- | Etotal =-15082.729 grad(E)=1.227 E(BOND)=481.222 E(ANGL)=208.852 | | E(DIHE)=2013.215 E(IMPR)=62.540 E(VDW )=1245.301 E(ELEC)=-19143.440 | | E(HARM)=0.000 E(CDIH)=3.392 E(NCS )=0.000 E(NOE )=46.189 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 47 ------ stepsize= 0.0002 ----------------------- | Etotal =-15085.136 grad(E)=0.825 E(BOND)=481.029 E(ANGL)=208.394 | | E(DIHE)=2013.145 E(IMPR)=62.290 E(VDW )=1245.870 E(ELEC)=-19145.529 | | E(HARM)=0.000 E(CDIH)=3.423 E(NCS )=0.000 E(NOE )=46.241 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 48 ------ stepsize= 0.0002 ----------------------- | Etotal =-15085.958 grad(E)=1.095 E(BOND)=481.373 E(ANGL)=208.304 | | E(DIHE)=2013.098 E(IMPR)=62.641 E(VDW )=1246.503 E(ELEC)=-19147.646 | | E(HARM)=0.000 E(CDIH)=3.470 E(NCS )=0.000 E(NOE )=46.299 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 49 ------ stepsize= 0.0004 ----------------------- | Etotal =-15089.168 grad(E)=0.975 E(BOND)=481.283 E(ANGL)=207.188 | | E(DIHE)=2013.460 E(IMPR)=62.877 E(VDW )=1247.291 E(ELEC)=-19150.976 | | E(HARM)=0.000 E(CDIH)=3.347 E(NCS )=0.000 E(NOE )=46.363 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 50 ------ stepsize= 0.0001 ----------------------- | Etotal =-15089.377 grad(E)=1.243 E(BOND)=481.560 E(ANGL)=207.025 | | E(DIHE)=2013.591 E(IMPR)=63.226 E(VDW )=1247.581 E(ELEC)=-19152.065 | | E(HARM)=0.000 E(CDIH)=3.317 E(NCS )=0.000 E(NOE )=46.389 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 51 ------ stepsize= 0.0004 ----------------------- | Etotal =-15090.459 grad(E)=2.441 E(BOND)=481.107 E(ANGL)=206.724 | | E(DIHE)=2013.176 E(IMPR)=65.233 E(VDW )=1248.904 E(ELEC)=-19155.420 | | E(HARM)=0.000 E(CDIH)=3.317 E(NCS )=0.000 E(NOE )=46.499 | | 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= 52 ------ stepsize= -0.0001 ----------------------- | Etotal =-15091.408 grad(E)=1.361 E(BOND)=481.061 E(ANGL)=206.685 | | E(DIHE)=2013.335 E(IMPR)=63.473 E(VDW )=1248.335 E(ELEC)=-19154.062 | | E(HARM)=0.000 E(CDIH)=3.315 E(NCS )=0.000 E(NOE )=46.450 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 53 ------ stepsize= 0.0002 ----------------------- | Etotal =-15093.731 grad(E)=0.921 E(BOND)=480.409 E(ANGL)=206.519 | | E(DIHE)=2013.004 E(IMPR)=62.993 E(VDW )=1249.189 E(ELEC)=-19155.742 | | E(HARM)=0.000 E(CDIH)=3.403 E(NCS )=0.000 E(NOE )=46.494 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 54 ------ stepsize= 0.0000 ----------------------- | Etotal =-15093.780 grad(E)=1.051 E(BOND)=480.394 E(ANGL)=206.553 | | E(DIHE)=2012.952 E(IMPR)=63.078 E(VDW )=1249.342 E(ELEC)=-19156.022 | | E(HARM)=0.000 E(CDIH)=3.421 E(NCS )=0.000 E(NOE )=46.502 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 55 ------ stepsize= 0.0002 ----------------------- | Etotal =-15095.494 grad(E)=0.868 E(BOND)=480.269 E(ANGL)=206.237 | | E(DIHE)=2013.143 E(IMPR)=62.889 E(VDW )=1249.910 E(ELEC)=-19157.894 | | E(HARM)=0.000 E(CDIH)=3.483 E(NCS )=0.000 E(NOE )=46.469 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 56 ------ stepsize= 0.0001 ----------------------- | Etotal =-15095.580 grad(E)=1.069 E(BOND)=480.333 E(ANGL)=206.204 | | E(DIHE)=2013.202 E(IMPR)=63.057 E(VDW )=1250.078 E(ELEC)=-19158.416 | | E(HARM)=0.000 E(CDIH)=3.502 E(NCS )=0.000 E(NOE )=46.461 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 57 ------ stepsize= 0.0003 ----------------------- | Etotal =-15097.129 grad(E)=1.151 E(BOND)=480.873 E(ANGL)=206.170 | | E(DIHE)=2013.221 E(IMPR)=63.501 E(VDW )=1250.757 E(ELEC)=-19161.501 | | E(HARM)=0.000 E(CDIH)=3.513 E(NCS )=0.000 E(NOE )=46.338 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 58 ------ stepsize= 0.0000 ----------------------- | Etotal =-15097.160 grad(E)=1.002 E(BOND)=480.759 E(ANGL)=206.140 | | E(DIHE)=2013.218 E(IMPR)=63.316 E(VDW )=1250.669 E(ELEC)=-19161.125 | | E(HARM)=0.000 E(CDIH)=3.510 E(NCS )=0.000 E(NOE )=46.353 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 59 ------ stepsize= 0.0002 ----------------------- | Etotal =-15098.976 grad(E)=0.762 E(BOND)=481.086 E(ANGL)=206.537 | | E(DIHE)=2013.020 E(IMPR)=63.116 E(VDW )=1251.252 E(ELEC)=-19163.679 | | E(HARM)=0.000 E(CDIH)=3.475 E(NCS )=0.000 E(NOE )=46.220 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 60 ------ stepsize= 0.0001 ----------------------- | Etotal =-15099.179 grad(E)=1.013 E(BOND)=481.409 E(ANGL)=206.837 | | E(DIHE)=2012.941 E(IMPR)=63.337 E(VDW )=1251.542 E(ELEC)=-19164.867 | | E(HARM)=0.000 E(CDIH)=3.462 E(NCS )=0.000 E(NOE )=46.160 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 61 ------ stepsize= 0.0003 ----------------------- | Etotal =-15101.263 grad(E)=1.064 E(BOND)=481.972 E(ANGL)=206.939 | | E(DIHE)=2012.729 E(IMPR)=63.697 E(VDW )=1252.573 E(ELEC)=-19168.623 | | E(HARM)=0.000 E(CDIH)=3.487 E(NCS )=0.000 E(NOE )=45.965 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 62 ------ stepsize= 0.0000 ----------------------- | Etotal =-15101.265 grad(E)=1.099 E(BOND)=482.009 E(ANGL)=206.955 | | E(DIHE)=2012.723 E(IMPR)=63.739 E(VDW )=1252.609 E(ELEC)=-19168.746 | | E(HARM)=0.000 E(CDIH)=3.488 E(NCS )=0.000 E(NOE )=45.959 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 63 ------ stepsize= 0.0003 ----------------------- | Etotal =-15101.912 grad(E)=1.851 E(BOND)=482.935 E(ANGL)=206.952 | | E(DIHE)=2012.408 E(IMPR)=65.032 E(VDW )=1253.950 E(ELEC)=-19172.497 | | E(HARM)=0.000 E(CDIH)=3.555 E(NCS )=0.000 E(NOE )=45.752 | | 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= 64 ------ stepsize= -0.0001 ----------------------- | Etotal =-15102.499 grad(E)=0.999 E(BOND)=482.429 E(ANGL)=206.864 | | E(DIHE)=2012.532 E(IMPR)=63.897 E(VDW )=1253.386 E(ELEC)=-19170.968 | | E(HARM)=0.000 E(CDIH)=3.525 E(NCS )=0.000 E(NOE )=45.835 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 65 ------ stepsize= 0.0002 ----------------------- | Etotal =-15103.948 grad(E)=0.655 E(BOND)=482.690 E(ANGL)=206.709 | | E(DIHE)=2012.358 E(IMPR)=63.766 E(VDW )=1254.140 E(ELEC)=-19172.874 | | E(HARM)=0.000 E(CDIH)=3.536 E(NCS )=0.000 E(NOE )=45.726 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 66 ------ stepsize= 0.0001 ----------------------- | Etotal =-15104.276 grad(E)=0.862 E(BOND)=483.148 E(ANGL)=206.736 | | E(DIHE)=2012.237 E(IMPR)=63.982 E(VDW )=1254.731 E(ELEC)=-19174.306 | | E(HARM)=0.000 E(CDIH)=3.550 E(NCS )=0.000 E(NOE )=45.647 | | 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= 67 ------ stepsize= 0.0003 ----------------------- | Etotal =-15105.989 grad(E)=0.724 E(BOND)=483.145 E(ANGL)=207.082 | | E(DIHE)=2012.017 E(IMPR)=63.730 E(VDW )=1255.900 E(ELEC)=-19176.901 | | E(HARM)=0.000 E(CDIH)=3.537 E(NCS )=0.000 E(NOE )=45.500 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 68 ------ stepsize= 0.0001 ----------------------- | Etotal =-15106.146 grad(E)=0.956 E(BOND)=483.301 E(ANGL)=207.332 | | E(DIHE)=2011.934 E(IMPR)=63.867 E(VDW )=1256.396 E(ELEC)=-19177.956 | | E(HARM)=0.000 E(CDIH)=3.538 E(NCS )=0.000 E(NOE )=45.442 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 69 ------ stepsize= 0.0003 ----------------------- | Etotal =-15107.315 grad(E)=1.359 E(BOND)=483.150 E(ANGL)=207.902 | | E(DIHE)=2011.452 E(IMPR)=64.172 E(VDW )=1258.372 E(ELEC)=-19181.156 | | E(HARM)=0.000 E(CDIH)=3.515 E(NCS )=0.000 E(NOE )=45.278 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 70 ------ stepsize= -0.0001 ----------------------- | Etotal =-15107.506 grad(E)=0.954 E(BOND)=483.088 E(ANGL)=207.678 | | E(DIHE)=2011.580 E(IMPR)=63.773 E(VDW )=1257.820 E(ELEC)=-19180.285 | | E(HARM)=0.000 E(CDIH)=3.520 E(NCS )=0.000 E(NOE )=45.321 | | 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= 71 ------ stepsize= 0.0002 ----------------------- | Etotal =-15108.853 grad(E)=0.897 E(BOND)=482.677 E(ANGL)=207.787 | | E(DIHE)=2011.380 E(IMPR)=63.507 E(VDW )=1259.314 E(ELEC)=-19182.265 | | E(HARM)=0.000 E(CDIH)=3.500 E(NCS )=0.000 E(NOE )=45.248 | | 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= 72 ------ stepsize= 0.0000 ----------------------- | Etotal =-15108.853 grad(E)=0.889 E(BOND)=482.678 E(ANGL)=207.784 | | E(DIHE)=2011.382 E(IMPR)=63.503 E(VDW )=1259.302 E(ELEC)=-19182.249 | | E(HARM)=0.000 E(CDIH)=3.500 E(NCS )=0.000 E(NOE )=45.248 | | 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= 73 ------ stepsize= 0.0002 ----------------------- | Etotal =-15110.083 grad(E)=0.906 E(BOND)=482.259 E(ANGL)=207.598 | | E(DIHE)=2011.385 E(IMPR)=63.470 E(VDW )=1260.555 E(ELEC)=-19184.080 | | E(HARM)=0.000 E(CDIH)=3.489 E(NCS )=0.000 E(NOE )=45.241 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 74 ------ stepsize= 0.0000 ----------------------- | Etotal =-15110.086 grad(E)=0.956 E(BOND)=482.250 E(ANGL)=207.597 | | E(DIHE)=2011.385 E(IMPR)=63.507 E(VDW )=1260.628 E(ELEC)=-19184.184 | | E(HARM)=0.000 E(CDIH)=3.489 E(NCS )=0.000 E(NOE )=45.241 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 75 ------ stepsize= 0.0002 ----------------------- | Etotal =-15111.152 grad(E)=0.963 E(BOND)=482.058 E(ANGL)=207.234 | | E(DIHE)=2011.344 E(IMPR)=63.642 E(VDW )=1262.121 E(ELEC)=-19186.323 | | E(HARM)=0.000 E(CDIH)=3.497 E(NCS )=0.000 E(NOE )=45.275 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 76 ------ stepsize= 0.0000 ----------------------- | Etotal =-15111.172 grad(E)=0.841 E(BOND)=482.051 E(ANGL)=207.259 | | E(DIHE)=2011.348 E(IMPR)=63.534 E(VDW )=1261.939 E(ELEC)=-19186.068 | | E(HARM)=0.000 E(CDIH)=3.496 E(NCS )=0.000 E(NOE )=45.271 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 77 ------ stepsize= 0.0002 ----------------------- | Etotal =-15112.273 grad(E)=0.569 E(BOND)=481.993 E(ANGL)=206.971 | | E(DIHE)=2011.297 E(IMPR)=63.269 E(VDW )=1263.084 E(ELEC)=-19187.723 | | E(HARM)=0.000 E(CDIH)=3.518 E(NCS )=0.000 E(NOE )=45.318 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 78 ------ stepsize= 0.0001 ----------------------- | Etotal =-15112.388 grad(E)=0.731 E(BOND)=482.068 E(ANGL)=206.912 | | E(DIHE)=2011.278 E(IMPR)=63.337 E(VDW )=1263.604 E(ELEC)=-19188.458 | | E(HARM)=0.000 E(CDIH)=3.529 E(NCS )=0.000 E(NOE )=45.340 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 79 ------ stepsize= 0.0003 ----------------------- | Etotal =-15113.549 grad(E)=0.591 E(BOND)=482.244 E(ANGL)=206.506 | | E(DIHE)=2011.219 E(IMPR)=63.244 E(VDW )=1264.846 E(ELEC)=-19190.578 | | E(HARM)=0.000 E(CDIH)=3.543 E(NCS )=0.000 E(NOE )=45.426 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 80 ------ stepsize= 0.0001 ----------------------- | Etotal =-15113.640 grad(E)=0.761 E(BOND)=482.413 E(ANGL)=206.426 | | E(DIHE)=2011.200 E(IMPR)=63.354 E(VDW )=1265.314 E(ELEC)=-19191.356 | | E(HARM)=0.000 E(CDIH)=3.551 E(NCS )=0.000 E(NOE )=45.459 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 81 ------ stepsize= 0.0004 ----------------------- | Etotal =-15114.516 grad(E)=1.256 E(BOND)=482.784 E(ANGL)=205.969 | | E(DIHE)=2011.432 E(IMPR)=63.493 E(VDW )=1267.089 E(ELEC)=-19194.403 | | E(HARM)=0.000 E(CDIH)=3.504 E(NCS )=0.000 E(NOE )=45.616 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 82 ------ stepsize= -0.0001 ----------------------- | Etotal =-15114.602 grad(E)=0.951 E(BOND)=482.641 E(ANGL)=206.035 | | E(DIHE)=2011.377 E(IMPR)=63.281 E(VDW )=1266.672 E(ELEC)=-19193.701 | | E(HARM)=0.000 E(CDIH)=3.514 E(NCS )=0.000 E(NOE )=45.579 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 83 ------ stepsize= 0.0002 ----------------------- | Etotal =-15115.662 grad(E)=0.692 E(BOND)=482.999 E(ANGL)=205.886 | | E(DIHE)=2011.398 E(IMPR)=62.931 E(VDW )=1268.134 E(ELEC)=-19196.183 | | E(HARM)=0.000 E(CDIH)=3.462 E(NCS )=0.000 E(NOE )=45.711 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 84 ------ stepsize= 0.0000 ----------------------- | Etotal =-15115.673 grad(E)=0.761 E(BOND)=483.064 E(ANGL)=205.885 | | E(DIHE)=2011.402 E(IMPR)=62.953 E(VDW )=1268.301 E(ELEC)=-19196.461 | | E(HARM)=0.000 E(CDIH)=3.456 E(NCS )=0.000 E(NOE )=45.726 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 85 ------ stepsize= 0.0002 ----------------------- | Etotal =-15116.631 grad(E)=0.560 E(BOND)=483.254 E(ANGL)=205.952 | | E(DIHE)=2011.265 E(IMPR)=62.626 E(VDW )=1269.418 E(ELEC)=-19198.391 | | E(HARM)=0.000 E(CDIH)=3.438 E(NCS )=0.000 E(NOE )=45.807 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 86 ------ stepsize= 0.0001 ----------------------- | Etotal =-15116.804 grad(E)=0.778 E(BOND)=483.503 E(ANGL)=206.079 | | E(DIHE)=2011.184 E(IMPR)=62.622 E(VDW )=1270.147 E(ELEC)=-19199.628 | | E(HARM)=0.000 E(CDIH)=3.427 E(NCS )=0.000 E(NOE )=45.861 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 87 ------ stepsize= 0.0003 ----------------------- | Etotal =-15117.591 grad(E)=1.040 E(BOND)=484.032 E(ANGL)=206.018 | | E(DIHE)=2011.057 E(IMPR)=62.738 E(VDW )=1272.039 E(ELEC)=-19202.935 | | E(HARM)=0.000 E(CDIH)=3.498 E(NCS )=0.000 E(NOE )=45.962 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 88 ------ stepsize= -0.0001 ----------------------- | Etotal =-15117.671 grad(E)=0.777 E(BOND)=483.856 E(ANGL)=205.999 | | E(DIHE)=2011.085 E(IMPR)=62.545 E(VDW )=1271.591 E(ELEC)=-19202.165 | | E(HARM)=0.000 E(CDIH)=3.481 E(NCS )=0.000 E(NOE )=45.938 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 89 ------ stepsize= 0.0002 ----------------------- | Etotal =-15118.599 grad(E)=0.662 E(BOND)=484.026 E(ANGL)=205.685 | | E(DIHE)=2011.135 E(IMPR)=62.436 E(VDW )=1273.027 E(ELEC)=-19204.472 | | E(HARM)=0.000 E(CDIH)=3.566 E(NCS )=0.000 E(NOE )=45.999 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 90 ------ stepsize= 0.0000 ----------------------- | Etotal =-15118.604 grad(E)=0.710 E(BOND)=484.057 E(ANGL)=205.671 | | E(DIHE)=2011.140 E(IMPR)=62.464 E(VDW )=1273.140 E(ELEC)=-19204.651 | | E(HARM)=0.000 E(CDIH)=3.573 E(NCS )=0.000 E(NOE )=46.004 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 91 ------ stepsize= 0.0003 ----------------------- | Etotal =-15119.578 grad(E)=0.582 E(BOND)=483.848 E(ANGL)=205.531 | | E(DIHE)=2010.845 E(IMPR)=62.468 E(VDW )=1274.449 E(ELEC)=-19206.374 | | E(HARM)=0.000 E(CDIH)=3.596 E(NCS )=0.000 E(NOE )=46.060 | | 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= 92 ------ stepsize= 0.0001 ----------------------- | Etotal =-15119.644 grad(E)=0.739 E(BOND)=483.855 E(ANGL)=205.531 | | E(DIHE)=2010.750 E(IMPR)=62.591 E(VDW )=1274.897 E(ELEC)=-19206.953 | | E(HARM)=0.000 E(CDIH)=3.605 E(NCS )=0.000 E(NOE )=46.079 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 93 ------ stepsize= 0.0003 ----------------------- | Etotal =-15120.267 grad(E)=1.218 E(BOND)=483.562 E(ANGL)=205.537 | | E(DIHE)=2010.641 E(IMPR)=62.841 E(VDW )=1276.727 E(ELEC)=-19209.296 | | E(HARM)=0.000 E(CDIH)=3.568 E(NCS )=0.000 E(NOE )=46.153 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 94 ------ stepsize= -0.0001 ----------------------- | Etotal =-15120.387 grad(E)=0.843 E(BOND)=483.591 E(ANGL)=205.500 | | E(DIHE)=2010.670 E(IMPR)=62.572 E(VDW )=1276.196 E(ELEC)=-19208.626 | | E(HARM)=0.000 E(CDIH)=3.578 E(NCS )=0.000 E(NOE )=46.131 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 95 ------ stepsize= 0.0002 ----------------------- | Etotal =-15121.297 grad(E)=0.532 E(BOND)=483.448 E(ANGL)=205.544 | | E(DIHE)=2010.683 E(IMPR)=62.147 E(VDW )=1277.506 E(ELEC)=-19210.332 | | E(HARM)=0.000 E(CDIH)=3.548 E(NCS )=0.000 E(NOE )=46.159 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 96 ------ stepsize= 0.0001 ----------------------- | Etotal =-15121.346 grad(E)=0.642 E(BOND)=483.463 E(ANGL)=205.597 | | E(DIHE)=2010.689 E(IMPR)=62.130 E(VDW )=1277.895 E(ELEC)=-19210.829 | | E(HARM)=0.000 E(CDIH)=3.540 E(NCS )=0.000 E(NOE )=46.168 | | 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= 97 ------ stepsize= 0.0002 ----------------------- | Etotal =-15122.183 grad(E)=0.450 E(BOND)=483.403 E(ANGL)=205.461 | | E(DIHE)=2010.631 E(IMPR)=62.033 E(VDW )=1278.866 E(ELEC)=-19212.242 | | E(HARM)=0.000 E(CDIH)=3.533 E(NCS )=0.000 E(NOE )=46.133 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 98 ------ stepsize= 0.0002 ----------------------- | Etotal =-15122.482 grad(E)=0.624 E(BOND)=483.587 E(ANGL)=205.459 | | E(DIHE)=2010.581 E(IMPR)=62.073 E(VDW )=1279.907 E(ELEC)=-19213.723 | | E(HARM)=0.000 E(CDIH)=3.536 E(NCS )=0.000 E(NOE )=46.098 | | 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= 99 ------ stepsize= 0.0005 ----------------------- | Etotal =-15123.112 grad(E)=1.053 E(BOND)=483.365 E(ANGL)=205.191 | | E(DIHE)=2010.586 E(IMPR)=62.347 E(VDW )=1281.968 E(ELEC)=-19215.995 | | E(HARM)=0.000 E(CDIH)=3.434 E(NCS )=0.000 E(NOE )=45.992 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 100 ------ stepsize= -0.0001 ----------------------- | Etotal =-15123.242 grad(E)=0.723 E(BOND)=483.350 E(ANGL)=205.215 | | E(DIHE)=2010.574 E(IMPR)=62.110 E(VDW )=1281.359 E(ELEC)=-19215.333 | | E(HARM)=0.000 E(CDIH)=3.461 E(NCS )=0.000 E(NOE )=46.022 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 101 ------ stepsize= 0.0002 ----------------------- | Etotal =-15123.820 grad(E)=0.868 E(BOND)=483.281 E(ANGL)=205.041 | | E(DIHE)=2010.525 E(IMPR)=62.107 E(VDW )=1282.875 E(ELEC)=-19217.049 | | E(HARM)=0.000 E(CDIH)=3.439 E(NCS )=0.000 E(NOE )=45.960 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 102 ------ stepsize= 0.0000 ----------------------- | Etotal =-15123.855 grad(E)=0.688 E(BOND)=483.266 E(ANGL)=205.054 | | E(DIHE)=2010.534 E(IMPR)=62.016 E(VDW )=1282.579 E(ELEC)=-19216.718 | | E(HARM)=0.000 E(CDIH)=3.442 E(NCS )=0.000 E(NOE )=45.972 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 103 ------ stepsize= 0.0002 ----------------------- | Etotal =-15124.563 grad(E)=0.545 E(BOND)=483.402 E(ANGL)=204.832 | | E(DIHE)=2010.481 E(IMPR)=61.924 E(VDW )=1283.658 E(ELEC)=-19218.288 | | E(HARM)=0.000 E(CDIH)=3.491 E(NCS )=0.000 E(NOE )=45.936 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 104 ------ stepsize= 0.0001 ----------------------- | Etotal =-15124.619 grad(E)=0.701 E(BOND)=483.501 E(ANGL)=204.782 | | E(DIHE)=2010.468 E(IMPR)=62.002 E(VDW )=1284.061 E(ELEC)=-19218.866 | | E(HARM)=0.000 E(CDIH)=3.510 E(NCS )=0.000 E(NOE )=45.924 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 105 ------ stepsize= 0.0003 ----------------------- | Etotal =-15125.455 grad(E)=0.668 E(BOND)=484.069 E(ANGL)=204.590 | | E(DIHE)=2010.373 E(IMPR)=62.066 E(VDW )=1285.590 E(ELEC)=-19221.584 | | E(HARM)=0.000 E(CDIH)=3.570 E(NCS )=0.000 E(NOE )=45.870 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 106 ------ stepsize= 0.0000 ----------------------- | Etotal =-15125.463 grad(E)=0.734 E(BOND)=484.148 E(ANGL)=204.585 | | E(DIHE)=2010.364 E(IMPR)=62.114 E(VDW )=1285.751 E(ELEC)=-19221.868 | | E(HARM)=0.000 E(CDIH)=3.577 E(NCS )=0.000 E(NOE )=45.865 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 107 ------ stepsize= 0.0003 ----------------------- | Etotal =-15126.179 grad(E)=0.773 E(BOND)=484.645 E(ANGL)=204.629 | | E(DIHE)=2010.328 E(IMPR)=62.130 E(VDW )=1287.538 E(ELEC)=-19224.770 | | E(HARM)=0.000 E(CDIH)=3.526 E(NCS )=0.000 E(NOE )=45.794 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 108 ------ stepsize= 0.0000 ----------------------- | Etotal =-15126.196 grad(E)=0.666 E(BOND)=484.558 E(ANGL)=204.607 | | E(DIHE)=2010.331 E(IMPR)=62.061 E(VDW )=1287.300 E(ELEC)=-19224.389 | | E(HARM)=0.000 E(CDIH)=3.533 E(NCS )=0.000 E(NOE )=45.803 | | 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= 109 ------ stepsize= 0.0002 ----------------------- | Etotal =-15127.005 grad(E)=0.471 E(BOND)=484.518 E(ANGL)=204.706 | | E(DIHE)=2010.185 E(IMPR)=61.868 E(VDW )=1288.547 E(ELEC)=-19226.041 | | E(HARM)=0.000 E(CDIH)=3.466 E(NCS )=0.000 E(NOE )=45.746 | | 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= 110 ------ stepsize= 0.0001 ----------------------- | Etotal =-15127.106 grad(E)=0.622 E(BOND)=484.603 E(ANGL)=204.821 | | E(DIHE)=2010.119 E(IMPR)=61.881 E(VDW )=1289.175 E(ELEC)=-19226.860 | | E(HARM)=0.000 E(CDIH)=3.436 E(NCS )=0.000 E(NOE )=45.719 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 111 ------ stepsize= 0.0003 ----------------------- | Etotal =-15127.774 grad(E)=0.897 E(BOND)=484.811 E(ANGL)=204.604 | | E(DIHE)=2010.022 E(IMPR)=62.169 E(VDW )=1290.659 E(ELEC)=-19229.189 | | E(HARM)=0.000 E(CDIH)=3.480 E(NCS )=0.000 E(NOE )=45.669 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 112 ------ stepsize= 0.0000 ----------------------- | Etotal =-15127.789 grad(E)=0.778 E(BOND)=484.760 E(ANGL)=204.617 | | E(DIHE)=2010.034 E(IMPR)=62.076 E(VDW )=1290.466 E(ELEC)=-19228.890 | | E(HARM)=0.000 E(CDIH)=3.473 E(NCS )=0.000 E(NOE )=45.675 | | 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= 113 ------ stepsize= 0.0002 ----------------------- | Etotal =-15128.440 grad(E)=0.656 E(BOND)=485.035 E(ANGL)=204.435 | | E(DIHE)=2009.966 E(IMPR)=62.106 E(VDW )=1291.795 E(ELEC)=-19230.926 | | E(HARM)=0.000 E(CDIH)=3.511 E(NCS )=0.000 E(NOE )=45.638 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 114 ------ stepsize= 0.0000 ----------------------- | Etotal =-15128.442 grad(E)=0.625 E(BOND)=485.015 E(ANGL)=204.439 | | E(DIHE)=2009.969 E(IMPR)=62.087 E(VDW )=1291.734 E(ELEC)=-19230.834 | | E(HARM)=0.000 E(CDIH)=3.509 E(NCS )=0.000 E(NOE )=45.640 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 115 ------ stepsize= 0.0002 ----------------------- | Etotal =-15129.088 grad(E)=0.437 E(BOND)=484.887 E(ANGL)=204.407 | | E(DIHE)=2009.906 E(IMPR)=62.052 E(VDW )=1292.633 E(ELEC)=-19232.041 | | E(HARM)=0.000 E(CDIH)=3.449 E(NCS )=0.000 E(NOE )=45.619 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 116 ------ stepsize= 0.0002 ----------------------- | Etotal =-15129.375 grad(E)=0.586 E(BOND)=484.918 E(ANGL)=204.489 | | E(DIHE)=2009.833 E(IMPR)=62.173 E(VDW )=1293.767 E(ELEC)=-19233.537 | | E(HARM)=0.000 E(CDIH)=3.386 E(NCS )=0.000 E(NOE )=45.595 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 117 ------ stepsize= 0.0004 ----------------------- | Etotal =-15130.180 grad(E)=0.700 E(BOND)=484.432 E(ANGL)=204.636 | | E(DIHE)=2009.587 E(IMPR)=62.158 E(VDW )=1295.537 E(ELEC)=-19235.551 | | E(HARM)=0.000 E(CDIH)=3.446 E(NCS )=0.000 E(NOE )=45.576 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 118 ------ stepsize= 0.0000 ----------------------- | Etotal =-15130.180 grad(E)=0.688 E(BOND)=484.437 E(ANGL)=204.630 | | E(DIHE)=2009.591 E(IMPR)=62.152 E(VDW )=1295.504 E(ELEC)=-19235.515 | | E(HARM)=0.000 E(CDIH)=3.445 E(NCS )=0.000 E(NOE )=45.576 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 119 ------ stepsize= 0.0003 ----------------------- | Etotal =-15130.686 grad(E)=0.914 E(BOND)=484.195 E(ANGL)=204.674 | | E(DIHE)=2009.273 E(IMPR)=62.352 E(VDW )=1297.235 E(ELEC)=-19237.537 | | E(HARM)=0.000 E(CDIH)=3.530 E(NCS )=0.000 E(NOE )=45.592 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 120 ------ stepsize= -0.0001 ----------------------- | Etotal =-15130.767 grad(E)=0.642 E(BOND)=484.218 E(ANGL)=204.635 | | E(DIHE)=2009.358 E(IMPR)=62.159 E(VDW )=1296.763 E(ELEC)=-19236.992 | | E(HARM)=0.000 E(CDIH)=3.506 E(NCS )=0.000 E(NOE )=45.587 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 121 ------ stepsize= 0.0002 ----------------------- | Etotal =-15131.383 grad(E)=0.529 E(BOND)=484.132 E(ANGL)=204.611 | | E(DIHE)=2009.267 E(IMPR)=61.982 E(VDW )=1297.872 E(ELEC)=-19238.364 | | E(HARM)=0.000 E(CDIH)=3.493 E(NCS )=0.000 E(NOE )=45.622 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 122 ------ stepsize= 0.0001 ----------------------- | Etotal =-15131.412 grad(E)=0.645 E(BOND)=484.144 E(ANGL)=204.628 | | E(DIHE)=2009.244 E(IMPR)=62.006 E(VDW )=1298.169 E(ELEC)=-19238.726 | | E(HARM)=0.000 E(CDIH)=3.491 E(NCS )=0.000 E(NOE )=45.632 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 123 ------ stepsize= 0.0003 ----------------------- | Etotal =-15131.931 grad(E)=0.763 E(BOND)=484.197 E(ANGL)=204.882 | | E(DIHE)=2009.141 E(IMPR)=61.801 E(VDW )=1299.524 E(ELEC)=-19240.613 | | E(HARM)=0.000 E(CDIH)=3.433 E(NCS )=0.000 E(NOE )=45.704 | | E(COUP)=0.000 E(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 =-15131.951 grad(E)=0.632 E(BOND)=484.168 E(ANGL)=204.826 | | E(DIHE)=2009.157 E(IMPR)=61.768 E(VDW )=1299.301 E(ELEC)=-19240.306 | | E(HARM)=0.000 E(CDIH)=3.442 E(NCS )=0.000 E(NOE )=45.692 | | 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= 125 ------ stepsize= 0.0002 ----------------------- | Etotal =-15132.539 grad(E)=0.524 E(BOND)=484.217 E(ANGL)=204.902 | | E(DIHE)=2008.976 E(IMPR)=61.754 E(VDW )=1300.313 E(ELEC)=-19241.899 | | E(HARM)=0.000 E(CDIH)=3.431 E(NCS )=0.000 E(NOE )=45.767 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 126 ------ stepsize= 0.0000 ----------------------- | Etotal =-15132.550 grad(E)=0.595 E(BOND)=484.243 E(ANGL)=204.927 | | E(DIHE)=2008.949 E(IMPR)=61.796 E(VDW )=1300.470 E(ELEC)=-19242.144 | | E(HARM)=0.000 E(CDIH)=3.430 E(NCS )=0.000 E(NOE )=45.778 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 127 ------ stepsize= 0.0003 ----------------------- | Etotal =-15133.212 grad(E)=0.444 E(BOND)=484.414 E(ANGL)=204.777 | | E(DIHE)=2008.991 E(IMPR)=61.613 E(VDW )=1301.413 E(ELEC)=-19243.770 | | E(HARM)=0.000 E(CDIH)=3.478 E(NCS )=0.000 E(NOE )=45.873 | | 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= 128 ------ stepsize= 0.0001 ----------------------- | Etotal =-15133.256 grad(E)=0.553 E(BOND)=484.527 E(ANGL)=204.759 | | E(DIHE)=2009.007 E(IMPR)=61.630 E(VDW )=1301.734 E(ELEC)=-19244.314 | | E(HARM)=0.000 E(CDIH)=3.496 E(NCS )=0.000 E(NOE )=45.906 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 129 ------ stepsize= 0.0003 ----------------------- | Etotal =-15133.881 grad(E)=0.609 E(BOND)=484.809 E(ANGL)=204.547 | | E(DIHE)=2009.018 E(IMPR)=61.668 E(VDW )=1302.677 E(ELEC)=-19246.091 | | E(HARM)=0.000 E(CDIH)=3.476 E(NCS )=0.000 E(NOE )=46.014 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 130 ------ stepsize= 0.0000 ----------------------- | Etotal =-15133.882 grad(E)=0.628 E(BOND)=484.824 E(ANGL)=204.544 | | E(DIHE)=2009.019 E(IMPR)=61.678 E(VDW )=1302.708 E(ELEC)=-19246.149 | | E(HARM)=0.000 E(CDIH)=3.476 E(NCS )=0.000 E(NOE )=46.018 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 131 ------ stepsize= 0.0003 ----------------------- | Etotal =-15134.166 grad(E)=0.972 E(BOND)=485.044 E(ANGL)=204.586 | | E(DIHE)=2009.088 E(IMPR)=61.760 E(VDW )=1303.691 E(ELEC)=-19247.886 | | E(HARM)=0.000 E(CDIH)=3.447 E(NCS )=0.000 E(NOE )=46.103 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 132 ------ stepsize= -0.0001 ----------------------- | Etotal =-15134.287 grad(E)=0.592 E(BOND)=484.934 E(ANGL)=204.549 | | E(DIHE)=2009.062 E(IMPR)=61.573 E(VDW )=1303.341 E(ELEC)=-19247.274 | | E(HARM)=0.000 E(CDIH)=3.457 E(NCS )=0.000 E(NOE )=46.072 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 133 ------ stepsize= 0.0002 ----------------------- | Etotal =-15134.792 grad(E)=0.393 E(BOND)=484.928 E(ANGL)=204.575 | | E(DIHE)=2009.032 E(IMPR)=61.471 E(VDW )=1303.907 E(ELEC)=-19248.258 | | E(HARM)=0.000 E(CDIH)=3.454 E(NCS )=0.000 E(NOE )=46.101 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 134 ------ stepsize= 0.0001 ----------------------- | Etotal =-15134.904 grad(E)=0.511 E(BOND)=485.008 E(ANGL)=204.649 | | E(DIHE)=2009.011 E(IMPR)=61.498 E(VDW )=1304.334 E(ELEC)=-19248.986 | | E(HARM)=0.000 E(CDIH)=3.457 E(NCS )=0.000 E(NOE )=46.123 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 135 ------ stepsize= 0.0003 ----------------------- | Etotal =-15135.463 grad(E)=0.431 E(BOND)=485.140 E(ANGL)=204.438 | | E(DIHE)=2009.043 E(IMPR)=61.620 E(VDW )=1304.934 E(ELEC)=-19250.266 | | E(HARM)=0.000 E(CDIH)=3.487 E(NCS )=0.000 E(NOE )=46.141 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 136 ------ stepsize= 0.0001 ----------------------- | Etotal =-15135.491 grad(E)=0.529 E(BOND)=485.218 E(ANGL)=204.405 | | E(DIHE)=2009.055 E(IMPR)=61.707 E(VDW )=1305.105 E(ELEC)=-19250.623 | | E(HARM)=0.000 E(CDIH)=3.496 E(NCS )=0.000 E(NOE )=46.146 | | 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= 137 ------ stepsize= 0.0004 ----------------------- | Etotal =-15135.903 grad(E)=0.784 E(BOND)=485.339 E(ANGL)=204.060 | | E(DIHE)=2008.971 E(IMPR)=62.009 E(VDW )=1305.824 E(ELEC)=-19251.791 | | E(HARM)=0.000 E(CDIH)=3.520 E(NCS )=0.000 E(NOE )=46.165 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 138 ------ stepsize= -0.0001 ----------------------- | Etotal =-15135.943 grad(E)=0.594 E(BOND)=485.280 E(ANGL)=204.121 | | E(DIHE)=2008.989 E(IMPR)=61.861 E(VDW )=1305.657 E(ELEC)=-19251.524 | | E(HARM)=0.000 E(CDIH)=3.513 E(NCS )=0.000 E(NOE )=46.160 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 139 ------ stepsize= 0.0002 ----------------------- | Etotal =-15136.369 grad(E)=0.583 E(BOND)=485.215 E(ANGL)=203.931 | | E(DIHE)=2008.908 E(IMPR)=61.880 E(VDW )=1306.233 E(ELEC)=-19252.240 | | E(HARM)=0.000 E(CDIH)=3.519 E(NCS )=0.000 E(NOE )=46.186 | | 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= 140 ------ stepsize= 0.0000 ----------------------- | Etotal =-15136.370 grad(E)=0.551 E(BOND)=485.214 E(ANGL)=203.938 | | E(DIHE)=2008.912 E(IMPR)=61.863 E(VDW )=1306.201 E(ELEC)=-19252.201 | | E(HARM)=0.000 E(CDIH)=3.518 E(NCS )=0.000 E(NOE )=46.184 | | 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= 141 ------ stepsize= 0.0002 ----------------------- | Etotal =-15136.858 grad(E)=0.427 E(BOND)=485.021 E(ANGL)=203.940 | | E(DIHE)=2008.750 E(IMPR)=61.794 E(VDW )=1306.678 E(ELEC)=-19252.783 | | E(HARM)=0.000 E(CDIH)=3.529 E(NCS )=0.000 E(NOE )=46.212 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 142 ------ stepsize= 0.0001 ----------------------- | Etotal =-15136.910 grad(E)=0.561 E(BOND)=484.983 E(ANGL)=203.971 | | E(DIHE)=2008.681 E(IMPR)=61.840 E(VDW )=1306.893 E(ELEC)=-19253.039 | | E(HARM)=0.000 E(CDIH)=3.536 E(NCS )=0.000 E(NOE )=46.225 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 143 ------ stepsize= 0.0003 ----------------------- | Etotal =-15137.289 grad(E)=0.751 E(BOND)=484.878 E(ANGL)=204.150 | | E(DIHE)=2008.523 E(IMPR)=61.956 E(VDW )=1307.629 E(ELEC)=-19254.225 | | E(HARM)=0.000 E(CDIH)=3.543 E(NCS )=0.000 E(NOE )=46.258 | | 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= 144 ------ stepsize= -0.0001 ----------------------- | Etotal =-15137.325 grad(E)=0.569 E(BOND)=484.878 E(ANGL)=204.093 | | E(DIHE)=2008.559 E(IMPR)=61.851 E(VDW )=1307.459 E(ELEC)=-19253.955 | | E(HARM)=0.000 E(CDIH)=3.541 E(NCS )=0.000 E(NOE )=46.250 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 145 ------ stepsize= 0.0002 ----------------------- | Etotal =-15137.805 grad(E)=0.402 E(BOND)=484.842 E(ANGL)=204.292 | | E(DIHE)=2008.478 E(IMPR)=61.674 E(VDW )=1308.040 E(ELEC)=-19254.919 | | E(HARM)=0.000 E(CDIH)=3.541 E(NCS )=0.000 E(NOE )=46.247 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 146 ------ stepsize= 0.0000 ----------------------- | Etotal =-15137.817 grad(E)=0.460 E(BOND)=484.858 E(ANGL)=204.342 | | E(DIHE)=2008.465 E(IMPR)=61.676 E(VDW )=1308.148 E(ELEC)=-19255.094 | | E(HARM)=0.000 E(CDIH)=3.542 E(NCS )=0.000 E(NOE )=46.247 | | E(COUP)=0.000 E(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 =-15138.262 grad(E)=0.351 E(BOND)=484.715 E(ANGL)=204.490 | | E(DIHE)=2008.339 E(IMPR)=61.584 E(VDW )=1308.590 E(ELEC)=-19255.710 | | E(HARM)=0.000 E(CDIH)=3.532 E(NCS )=0.000 E(NOE )=46.197 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 148 ------ stepsize= 0.0002 ----------------------- | Etotal =-15138.349 grad(E)=0.489 E(BOND)=484.699 E(ANGL)=204.643 | | E(DIHE)=2008.258 E(IMPR)=61.589 E(VDW )=1308.895 E(ELEC)=-19256.124 | | E(HARM)=0.000 E(CDIH)=3.528 E(NCS )=0.000 E(NOE )=46.164 | | 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= 149 ------ stepsize= 0.0004 ----------------------- | Etotal =-15138.613 grad(E)=0.890 E(BOND)=484.762 E(ANGL)=204.635 | | E(DIHE)=2008.215 E(IMPR)=61.755 E(VDW )=1309.596 E(ELEC)=-19257.144 | | E(HARM)=0.000 E(CDIH)=3.531 E(NCS )=0.000 E(NOE )=46.037 | | 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= 150 ------ stepsize= -0.0001 ----------------------- | Etotal =-15138.703 grad(E)=0.573 E(BOND)=484.708 E(ANGL)=204.616 | | E(DIHE)=2008.228 E(IMPR)=61.582 E(VDW )=1309.359 E(ELEC)=-19256.804 | | E(HARM)=0.000 E(CDIH)=3.530 E(NCS )=0.000 E(NOE )=46.079 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 151 ------ stepsize= 0.0002 ----------------------- | Etotal =-15139.094 grad(E)=0.441 E(BOND)=484.843 E(ANGL)=204.504 | | E(DIHE)=2008.214 E(IMPR)=61.587 E(VDW )=1309.813 E(ELEC)=-19257.581 | | E(HARM)=0.000 E(CDIH)=3.536 E(NCS )=0.000 E(NOE )=45.989 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 152 ------ stepsize= 0.0000 ----------------------- | Etotal =-15139.099 grad(E)=0.486 E(BOND)=484.870 E(ANGL)=204.498 | | E(DIHE)=2008.213 E(IMPR)=61.610 E(VDW )=1309.867 E(ELEC)=-19257.673 | | E(HARM)=0.000 E(CDIH)=3.538 E(NCS )=0.000 E(NOE )=45.979 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 153 ------ stepsize= 0.0002 ----------------------- | Etotal =-15139.464 grad(E)=0.382 E(BOND)=484.963 E(ANGL)=204.470 | | E(DIHE)=2008.261 E(IMPR)=61.556 E(VDW )=1310.167 E(ELEC)=-19258.339 | | E(HARM)=0.000 E(CDIH)=3.545 E(NCS )=0.000 E(NOE )=45.912 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 154 ------ stepsize= 0.0001 ----------------------- | Etotal =-15139.493 grad(E)=0.487 E(BOND)=485.024 E(ANGL)=204.476 | | E(DIHE)=2008.282 E(IMPR)=61.594 E(VDW )=1310.280 E(ELEC)=-19258.585 | | E(HARM)=0.000 E(CDIH)=3.548 E(NCS )=0.000 E(NOE )=45.888 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 155 ------ stepsize= 0.0003 ----------------------- | Etotal =-15139.863 grad(E)=0.549 E(BOND)=485.162 E(ANGL)=204.560 | | E(DIHE)=2008.307 E(IMPR)=61.553 E(VDW )=1310.624 E(ELEC)=-19259.411 | | E(HARM)=0.000 E(CDIH)=3.544 E(NCS )=0.000 E(NOE )=45.797 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 156 ------ stepsize= 0.0000 ----------------------- | Etotal =-15139.864 grad(E)=0.516 E(BOND)=485.148 E(ANGL)=204.552 | | E(DIHE)=2008.305 E(IMPR)=61.542 E(VDW )=1310.604 E(ELEC)=-19259.363 | | E(HARM)=0.000 E(CDIH)=3.544 E(NCS )=0.000 E(NOE )=45.803 | | 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= 157 ------ stepsize= 0.0002 ----------------------- | Etotal =-15140.265 grad(E)=0.414 E(BOND)=485.298 E(ANGL)=204.511 | | E(DIHE)=2008.284 E(IMPR)=61.531 E(VDW )=1310.887 E(ELEC)=-19260.027 | | E(HARM)=0.000 E(CDIH)=3.533 E(NCS )=0.000 E(NOE )=45.718 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 158 ------ stepsize= 0.0000 ----------------------- | Etotal =-15140.267 grad(E)=0.446 E(BOND)=485.319 E(ANGL)=204.513 | | E(DIHE)=2008.283 E(IMPR)=61.547 E(VDW )=1310.913 E(ELEC)=-19260.084 | | E(HARM)=0.000 E(CDIH)=3.532 E(NCS )=0.000 E(NOE )=45.711 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 159 ------ stepsize= 0.0003 ----------------------- | Etotal =-15140.658 grad(E)=0.392 E(BOND)=485.309 E(ANGL)=204.348 | | E(DIHE)=2008.325 E(IMPR)=61.492 E(VDW )=1311.115 E(ELEC)=-19260.452 | | E(HARM)=0.000 E(CDIH)=3.551 E(NCS )=0.000 E(NOE )=45.653 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 160 ------ stepsize= 0.0001 ----------------------- | Etotal =-15140.695 grad(E)=0.517 E(BOND)=485.346 E(ANGL)=204.307 | | E(DIHE)=2008.345 E(IMPR)=61.518 E(VDW )=1311.201 E(ELEC)=-19260.602 | | E(HARM)=0.000 E(CDIH)=3.560 E(NCS )=0.000 E(NOE )=45.630 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 161 ------ stepsize= 0.0003 ----------------------- | Etotal =-15140.847 grad(E)=0.832 E(BOND)=485.360 E(ANGL)=204.381 | | E(DIHE)=2008.407 E(IMPR)=61.559 E(VDW )=1311.503 E(ELEC)=-19261.235 | | E(HARM)=0.000 E(CDIH)=3.604 E(NCS )=0.000 E(NOE )=45.575 | | 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= 162 ------ stepsize= -0.0001 ----------------------- | Etotal =-15140.954 grad(E)=0.473 E(BOND)=485.330 E(ANGL)=204.336 | | E(DIHE)=2008.382 E(IMPR)=61.421 E(VDW )=1311.383 E(ELEC)=-19260.988 | | E(HARM)=0.000 E(CDIH)=3.586 E(NCS )=0.000 E(NOE )=45.596 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 163 ------ stepsize= 0.0002 ----------------------- | Etotal =-15141.284 grad(E)=0.326 E(BOND)=485.219 E(ANGL)=204.467 | | E(DIHE)=2008.279 E(IMPR)=61.358 E(VDW )=1311.554 E(ELEC)=-19261.341 | | E(HARM)=0.000 E(CDIH)=3.601 E(NCS )=0.000 E(NOE )=45.581 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 164 ------ stepsize= 0.0002 ----------------------- | Etotal =-15141.390 grad(E)=0.434 E(BOND)=485.187 E(ANGL)=204.644 | | E(DIHE)=2008.182 E(IMPR)=61.369 E(VDW )=1311.725 E(ELEC)=-19261.684 | | E(HARM)=0.000 E(CDIH)=3.619 E(NCS )=0.000 E(NOE )=45.567 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 165 ------ stepsize= 0.0003 ----------------------- | Etotal =-15141.770 grad(E)=0.456 E(BOND)=485.090 E(ANGL)=204.747 | | E(DIHE)=2007.923 E(IMPR)=61.458 E(VDW )=1312.021 E(ELEC)=-19262.155 | | E(HARM)=0.000 E(CDIH)=3.590 E(NCS )=0.000 E(NOE )=45.558 | | 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= 166 ------ stepsize= 0.0000 ----------------------- | Etotal =-15141.770 grad(E)=0.476 E(BOND)=485.090 E(ANGL)=204.754 | | E(DIHE)=2007.912 E(IMPR)=61.470 E(VDW )=1312.034 E(ELEC)=-19262.176 | | E(HARM)=0.000 E(CDIH)=3.589 E(NCS )=0.000 E(NOE )=45.557 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 167 ------ stepsize= 0.0003 ----------------------- | Etotal =-15142.059 grad(E)=0.575 E(BOND)=485.037 E(ANGL)=204.785 | | E(DIHE)=2007.757 E(IMPR)=61.453 E(VDW )=1312.339 E(ELEC)=-19262.590 | | E(HARM)=0.000 E(CDIH)=3.589 E(NCS )=0.000 E(NOE )=45.571 | | 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= 168 ------ stepsize= -0.0001 ----------------------- | Etotal =-15142.077 grad(E)=0.460 E(BOND)=485.030 E(ANGL)=204.768 | | E(DIHE)=2007.786 E(IMPR)=61.413 E(VDW )=1312.279 E(ELEC)=-19262.511 | | E(HARM)=0.000 E(CDIH)=3.589 E(NCS )=0.000 E(NOE )=45.568 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 169 ------ stepsize= 0.0002 ----------------------- | Etotal =-15142.391 grad(E)=0.409 E(BOND)=484.981 E(ANGL)=204.702 | | E(DIHE)=2007.612 E(IMPR)=61.471 E(VDW )=1312.490 E(ELEC)=-19262.858 | | E(HARM)=0.000 E(CDIH)=3.605 E(NCS )=0.000 E(NOE )=45.606 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 170 ------ stepsize= 0.0000 ----------------------- | Etotal =-15142.394 grad(E)=0.446 E(BOND)=484.983 E(ANGL)=204.700 | | E(DIHE)=2007.595 E(IMPR)=61.493 E(VDW )=1312.511 E(ELEC)=-19262.892 | | E(HARM)=0.000 E(CDIH)=3.607 E(NCS )=0.000 E(NOE )=45.610 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 171 ------ stepsize= 0.0003 ----------------------- | Etotal =-15142.682 grad(E)=0.496 E(BOND)=485.095 E(ANGL)=204.590 | | E(DIHE)=2007.424 E(IMPR)=61.593 E(VDW )=1312.701 E(ELEC)=-19263.351 | | E(HARM)=0.000 E(CDIH)=3.583 E(NCS )=0.000 E(NOE )=45.682 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 172 ------ stepsize= 0.0000 ----------------------- | Etotal =-15142.682 grad(E)=0.484 E(BOND)=485.090 E(ANGL)=204.592 | | E(DIHE)=2007.428 E(IMPR)=61.586 E(VDW )=1312.696 E(ELEC)=-19263.339 | | E(HARM)=0.000 E(CDIH)=3.584 E(NCS )=0.000 E(NOE )=45.680 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 173 ------ stepsize= 0.0002 ----------------------- | Etotal =-15142.961 grad(E)=0.443 E(BOND)=485.420 E(ANGL)=204.566 | | E(DIHE)=2007.396 E(IMPR)=61.517 E(VDW )=1312.799 E(ELEC)=-19263.957 | | E(HARM)=0.000 E(CDIH)=3.534 E(NCS )=0.000 E(NOE )=45.765 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 174 ------ stepsize= 0.0000 ----------------------- | Etotal =-15142.962 grad(E)=0.430 E(BOND)=485.408 E(ANGL)=204.565 | | E(DIHE)=2007.397 E(IMPR)=61.514 E(VDW )=1312.795 E(ELEC)=-19263.938 | | E(HARM)=0.000 E(CDIH)=3.535 E(NCS )=0.000 E(NOE )=45.762 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 175 ------ stepsize= 0.0002 ----------------------- | Etotal =-15143.259 grad(E)=0.296 E(BOND)=485.734 E(ANGL)=204.500 | | E(DIHE)=2007.380 E(IMPR)=61.512 E(VDW )=1312.768 E(ELEC)=-19264.507 | | E(HARM)=0.000 E(CDIH)=3.534 E(NCS )=0.000 E(NOE )=45.820 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 176 ------ stepsize= 0.0001 ----------------------- | Etotal =-15143.303 grad(E)=0.380 E(BOND)=485.958 E(ANGL)=204.490 | | E(DIHE)=2007.373 E(IMPR)=61.558 E(VDW )=1312.755 E(ELEC)=-19264.825 | | E(HARM)=0.000 E(CDIH)=3.536 E(NCS )=0.000 E(NOE )=45.852 | | 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= 177 ------ stepsize= 0.0003 ----------------------- | Etotal =-15143.618 grad(E)=0.350 E(BOND)=486.034 E(ANGL)=204.292 | | E(DIHE)=2007.342 E(IMPR)=61.490 E(VDW )=1312.799 E(ELEC)=-19265.080 | | E(HARM)=0.000 E(CDIH)=3.607 E(NCS )=0.000 E(NOE )=45.899 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 178 ------ stepsize= 0.0001 ----------------------- | Etotal =-15143.631 grad(E)=0.420 E(BOND)=486.073 E(ANGL)=204.257 | | E(DIHE)=2007.335 E(IMPR)=61.499 E(VDW )=1312.811 E(ELEC)=-19265.142 | | E(HARM)=0.000 E(CDIH)=3.627 E(NCS )=0.000 E(NOE )=45.910 | | 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= 179 ------ stepsize= 0.0003 ----------------------- | Etotal =-15143.797 grad(E)=0.701 E(BOND)=485.948 E(ANGL)=204.149 | | E(DIHE)=2007.250 E(IMPR)=61.684 E(VDW )=1312.883 E(ELEC)=-19265.299 | | E(HARM)=0.000 E(CDIH)=3.619 E(NCS )=0.000 E(NOE )=45.969 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 180 ------ stepsize= -0.0001 ----------------------- | Etotal =-15143.850 grad(E)=0.458 E(BOND)=485.970 E(ANGL)=204.172 | | E(DIHE)=2007.278 E(IMPR)=61.550 E(VDW )=1312.858 E(ELEC)=-19265.248 | | E(HARM)=0.000 E(CDIH)=3.621 E(NCS )=0.000 E(NOE )=45.949 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 181 ------ stepsize= 0.0002 ----------------------- | Etotal =-15144.115 grad(E)=0.329 E(BOND)=485.829 E(ANGL)=204.196 | | E(DIHE)=2007.257 E(IMPR)=61.534 E(VDW )=1312.872 E(ELEC)=-19265.365 | | E(HARM)=0.000 E(CDIH)=3.576 E(NCS )=0.000 E(NOE )=45.985 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 182 ------ stepsize= 0.0000 ----------------------- | Etotal =-15144.127 grad(E)=0.391 E(BOND)=485.809 E(ANGL)=204.212 | | E(DIHE)=2007.252 E(IMPR)=61.559 E(VDW )=1312.876 E(ELEC)=-19265.395 | | E(HARM)=0.000 E(CDIH)=3.565 E(NCS )=0.000 E(NOE )=45.995 | | E(COUP)=0.000 E(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= 0.0002 ----------------------- | Etotal =-15144.377 grad(E)=0.352 E(BOND)=485.703 E(ANGL)=204.356 | | E(DIHE)=2007.222 E(IMPR)=61.505 E(VDW )=1312.800 E(ELEC)=-19265.543 | | E(HARM)=0.000 E(CDIH)=3.569 E(NCS )=0.000 E(NOE )=46.011 | | 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 =-15144.395 grad(E)=0.450 E(BOND)=485.682 E(ANGL)=204.420 | | E(DIHE)=2007.213 E(IMPR)=61.524 E(VDW )=1312.773 E(ELEC)=-19265.596 | | E(HARM)=0.000 E(CDIH)=3.571 E(NCS )=0.000 E(NOE )=46.017 | | 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= 185 ------ stepsize= 0.0002 ----------------------- | Etotal =-15144.634 grad(E)=0.435 E(BOND)=485.513 E(ANGL)=204.684 | | E(DIHE)=2007.155 E(IMPR)=61.450 E(VDW )=1312.628 E(ELEC)=-19265.667 | | E(HARM)=0.000 E(CDIH)=3.590 E(NCS )=0.000 E(NOE )=46.013 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 186 ------ stepsize= 0.0000 ----------------------- | Etotal =-15144.637 grad(E)=0.392 E(BOND)=485.525 E(ANGL)=204.653 | | E(DIHE)=2007.161 E(IMPR)=61.441 E(VDW )=1312.642 E(ELEC)=-19265.660 | | E(HARM)=0.000 E(CDIH)=3.588 E(NCS )=0.000 E(NOE )=46.013 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 187 ------ stepsize= 0.0002 ----------------------- | Etotal =-15144.884 grad(E)=0.287 E(BOND)=485.310 E(ANGL)=204.734 | | E(DIHE)=2007.087 E(IMPR)=61.441 E(VDW )=1312.510 E(ELEC)=-19265.506 | | E(HARM)=0.000 E(CDIH)=3.558 E(NCS )=0.000 E(NOE )=45.982 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 188 ------ stepsize= 0.0001 ----------------------- | Etotal =-15144.923 grad(E)=0.375 E(BOND)=485.219 E(ANGL)=204.800 | | E(DIHE)=2007.045 E(IMPR)=61.487 E(VDW )=1312.435 E(ELEC)=-19265.416 | | E(HARM)=0.000 E(CDIH)=3.542 E(NCS )=0.000 E(NOE )=45.964 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 189 ------ stepsize= 0.0003 ----------------------- | Etotal =-15145.188 grad(E)=0.401 E(BOND)=485.186 E(ANGL)=204.780 | | E(DIHE)=2006.997 E(IMPR)=61.601 E(VDW )=1312.179 E(ELEC)=-19265.316 | | E(HARM)=0.000 E(CDIH)=3.499 E(NCS )=0.000 E(NOE )=45.884 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 190 ------ stepsize= 0.0000 ----------------------- | Etotal =-15145.188 grad(E)=0.409 E(BOND)=485.187 E(ANGL)=204.781 | | E(DIHE)=2006.996 E(IMPR)=61.607 E(VDW )=1312.174 E(ELEC)=-19265.314 | | E(HARM)=0.000 E(CDIH)=3.499 E(NCS )=0.000 E(NOE )=45.883 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 191 ------ stepsize= 0.0003 ----------------------- | Etotal =-15145.357 grad(E)=0.599 E(BOND)=485.345 E(ANGL)=204.776 | | E(DIHE)=2006.910 E(IMPR)=61.798 E(VDW )=1311.835 E(ELEC)=-19265.352 | | E(HARM)=0.000 E(CDIH)=3.543 E(NCS )=0.000 E(NOE )=45.788 | | 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= 192 ------ stepsize= -0.0001 ----------------------- | Etotal =-15145.383 grad(E)=0.433 E(BOND)=485.291 E(ANGL)=204.769 | | E(DIHE)=2006.932 E(IMPR)=61.700 E(VDW )=1311.924 E(ELEC)=-19265.342 | | E(HARM)=0.000 E(CDIH)=3.531 E(NCS )=0.000 E(NOE )=45.813 | | 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= 193 ------ stepsize= 0.0002 ----------------------- | Etotal =-15145.624 grad(E)=0.301 E(BOND)=485.416 E(ANGL)=204.794 | | E(DIHE)=2006.820 E(IMPR)=61.751 E(VDW )=1311.667 E(ELEC)=-19265.406 | | E(HARM)=0.000 E(CDIH)=3.593 E(NCS )=0.000 E(NOE )=45.743 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 194 ------ stepsize= 0.0001 ----------------------- | Etotal =-15145.638 grad(E)=0.360 E(BOND)=485.473 E(ANGL)=204.812 | | E(DIHE)=2006.785 E(IMPR)=61.795 E(VDW )=1311.587 E(ELEC)=-19265.426 | | E(HARM)=0.000 E(CDIH)=3.614 E(NCS )=0.000 E(NOE )=45.721 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 195 ------ stepsize= 0.0002 ----------------------- | Etotal =-15145.880 grad(E)=0.283 E(BOND)=485.383 E(ANGL)=204.814 | | E(DIHE)=2006.801 E(IMPR)=61.717 E(VDW )=1311.464 E(ELEC)=-19265.329 | | E(HARM)=0.000 E(CDIH)=3.596 E(NCS )=0.000 E(NOE )=45.673 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 196 ------ stepsize= 0.0002 ----------------------- | Etotal =-15145.923 grad(E)=0.384 E(BOND)=485.367 E(ANGL)=204.839 | | E(DIHE)=2006.813 E(IMPR)=61.707 E(VDW )=1311.390 E(ELEC)=-19265.267 | | E(HARM)=0.000 E(CDIH)=3.587 E(NCS )=0.000 E(NOE )=45.643 | | 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= 197 ------ stepsize= 0.0003 ----------------------- | Etotal =-15146.072 grad(E)=0.598 E(BOND)=485.376 E(ANGL)=204.790 | | E(DIHE)=2006.883 E(IMPR)=61.742 E(VDW )=1311.168 E(ELEC)=-19265.178 | | E(HARM)=0.000 E(CDIH)=3.552 E(NCS )=0.000 E(NOE )=45.594 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 198 ------ stepsize= -0.0001 ----------------------- | Etotal =-15146.115 grad(E)=0.397 E(BOND)=485.357 E(ANGL)=204.795 | | E(DIHE)=2006.860 E(IMPR)=61.670 E(VDW )=1311.238 E(ELEC)=-19265.207 | | E(HARM)=0.000 E(CDIH)=3.563 E(NCS )=0.000 E(NOE )=45.610 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 199 ------ stepsize= 0.0002 ----------------------- | Etotal =-15146.343 grad(E)=0.320 E(BOND)=485.447 E(ANGL)=204.707 | | E(DIHE)=2006.941 E(IMPR)=61.636 E(VDW )=1311.025 E(ELEC)=-19265.257 | | E(HARM)=0.000 E(CDIH)=3.564 E(NCS )=0.000 E(NOE )=45.594 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 200 ------ stepsize= 0.0000 ----------------------- | Etotal =-15146.351 grad(E)=0.375 E(BOND)=485.479 E(ANGL)=204.695 | | E(DIHE)=2006.959 E(IMPR)=61.649 E(VDW )=1310.978 E(ELEC)=-19265.267 | | E(HARM)=0.000 E(CDIH)=3.565 E(NCS )=0.000 E(NOE )=45.590 | | 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 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum X-PLOR> X-PLOR> {*==========================================================================*} X-PLOR> {*======================= CHECK RESTRAINT VIOLATIONS =======================*} X-PLOR> {*==========================================================================*} X-PLOR> X-PLOR> print threshold=$accept.noe noe NOEPRI: RMS diff. = 0.023, #(violat.> 0.5)= 0 of 1732 NOEs NOEPRI: RMS diff. class NIL = 0.023, #(viol.> 0.5)= 0 of 1732 NOEs X-PLOR> evaluate ($v_noe = $violations) EVALUATE: symbol $V_NOE set to 0.000000E+00 (real) X-PLOR> print threshold=0.5 noe NOEPRI: RMS diff. = 0.023, #(violat.> 0.5)= 0 of 1732 NOEs NOEPRI: RMS diff. class NIL = 0.023, #(viol.> 0.5)= 0 of 1732 NOEs X-PLOR> evaluate ($v_noe_0.5 = $violations) EVALUATE: symbol $V_NOE_0.5 set to 0.000000E+00 (real) X-PLOR> print threshold=0.4 noe NOEPRI: RMS diff. = 0.023, #(violat.> 0.4)= 0 of 1732 NOEs NOEPRI: RMS diff. class NIL = 0.023, #(viol.> 0.4)= 0 of 1732 NOEs X-PLOR> evaluate ($v_noe_0.4 = $violations) EVALUATE: symbol $V_NOE_0.4 set to 0.000000E+00 (real) X-PLOR> print threshold=0.3 noe NOEPRI: RMS diff. = 0.023, #(violat.> 0.3)= 0 of 1732 NOEs NOEPRI: RMS diff. class NIL = 0.023, #(viol.> 0.3)= 0 of 1732 NOEs X-PLOR> evaluate ($v_noe_0.3 = $violations) EVALUATE: symbol $V_NOE_0.3 set to 0.000000E+00 (real) X-PLOR> print threshold=0.2 noe ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +++++++++++++++++++++++++++++++ CLASS NIL +++++++++++++++++++++++++++++++++++ for this class: SCALe= 50.000 AVERage=sum POTEntial=soft-square SQCOnstant= 1.000 SQEXponent= 2 SQOFfsets(+/-)= 0.000 0.000 SOEXponent= 1 RSWItch= 1.000 ASYMptote= 2.000 ========== spectrum 1 restraint 24 ========== set-i-atoms 11 THR HB set-j-atoms 12 ASN HN R= 3.101 NOE= 0.00 (- 0.00/+ 2.90) Delta= -0.201 E(NOE)= 2.023 ========== spectrum 1 restraint 80 ========== set-i-atoms 39 VAL HA set-j-atoms 41 THR HN R= 4.420 NOE= 0.00 (- 0.00/+ 4.17) Delta= -0.250 E(NOE)= 3.118 ========== spectrum 1 restraint 166 ========== set-i-atoms 83 ASP HN set-j-atoms 83 ASP HB2 R= 3.496 NOE= 0.00 (- 0.00/+ 3.27) Delta= -0.226 E(NOE)= 2.544 ========== spectrum 1 restraint 763 ========== set-i-atoms 34 LYS HN set-j-atoms 34 LYS HB1 R= 3.222 NOE= 0.00 (- 0.00/+ 3.02) Delta= -0.202 E(NOE)= 2.035 ========== spectrum 1 restraint 824 ========== set-i-atoms 61 LEU HA set-j-atoms 62 THR HN R= 3.181 NOE= 0.00 (- 0.00/+ 2.96) Delta= -0.221 E(NOE)= 2.434 ========== spectrum 1 restraint 1076 ========== set-i-atoms 60 GLU HN set-j-atoms 62 THR HG21 62 THR HG22 62 THR HG23 R= 6.779 NOE= 0.00 (- 0.00/+ 6.53) Delta= -0.249 E(NOE)= 3.103 NOEPRI: RMS diff. = 0.023, #(violat.> 0.2)= 6 of 1732 NOEs NOEPRI: RMS diff. class NIL = 0.023, #(viol.> 0.2)= 6 of 1732 NOEs X-PLOR> evaluate ($v_noe_0.2 = $violations) EVALUATE: symbol $V_NOE_0.2 set to 6.00000 (real) X-PLOR> print threshold=0.1 noe ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +++++++++++++++++++++++++++++++ CLASS NIL +++++++++++++++++++++++++++++++++++ for this class: SCALe= 50.000 AVERage=sum POTEntial=soft-square SQCOnstant= 1.000 SQEXponent= 2 SQOFfsets(+/-)= 0.000 0.000 SOEXponent= 1 RSWItch= 1.000 ASYMptote= 2.000 ========== spectrum 1 restraint 20 ========== set-i-atoms 7 LEU HN set-j-atoms 7 LEU HB1 R= 3.673 NOE= 0.00 (- 0.00/+ 3.55) Delta= -0.123 E(NOE)= 0.750 ========== spectrum 1 restraint 24 ========== set-i-atoms 11 THR HB set-j-atoms 12 ASN HN R= 3.101 NOE= 0.00 (- 0.00/+ 2.90) Delta= -0.201 E(NOE)= 2.023 ========== spectrum 1 restraint 40 ========== set-i-atoms 20 LYS HN set-j-atoms 20 LYS HB1 R= 3.639 NOE= 0.00 (- 0.00/+ 3.48) Delta= -0.159 E(NOE)= 1.258 ========== spectrum 1 restraint 46 ========== set-i-atoms 24 ALA HA set-j-atoms 25 GLY HN R= 3.378 NOE= 0.00 (- 0.00/+ 3.24) Delta= -0.138 E(NOE)= 0.948 ========== spectrum 1 restraint 57 ========== set-i-atoms 28 LEU HB2 set-j-atoms 29 ASN HN R= 3.701 NOE= 0.00 (- 0.00/+ 3.55) Delta= -0.151 E(NOE)= 1.145 ========== spectrum 1 restraint 70 ========== set-i-atoms 32 LYS HA set-j-atoms 35 LEU HB1 R= 3.784 NOE= 0.00 (- 0.00/+ 3.67) Delta= -0.114 E(NOE)= 0.655 ========== spectrum 1 restraint 80 ========== set-i-atoms 39 VAL HA set-j-atoms 41 THR HN R= 4.420 NOE= 0.00 (- 0.00/+ 4.17) Delta= -0.250 E(NOE)= 3.118 ========== spectrum 1 restraint 118 ========== set-i-atoms 55 ASP HN set-j-atoms 55 ASP HA R= 2.811 NOE= 0.00 (- 0.00/+ 2.68) Delta= -0.131 E(NOE)= 0.854 ========== spectrum 1 restraint 166 ========== set-i-atoms 83 ASP HN set-j-atoms 83 ASP HB2 R= 3.496 NOE= 0.00 (- 0.00/+ 3.27) Delta= -0.226 E(NOE)= 2.544 ========== spectrum 1 restraint 182 ========== set-i-atoms 70 ASP HB2 set-j-atoms 71 LEU HN R= 3.756 NOE= 0.00 (- 0.00/+ 3.64) Delta= -0.116 E(NOE)= 0.669 ========== spectrum 1 restraint 192 ========== set-i-atoms 33 LYS HA set-j-atoms 36 GLU HB1 R= 3.633 NOE= 0.00 (- 0.00/+ 3.45) Delta= -0.183 E(NOE)= 1.677 ========== spectrum 1 restraint 232 ========== set-i-atoms 3 GLU HG1 set-j-atoms 4 VAL HN R= 4.810 NOE= 0.00 (- 0.00/+ 4.69) Delta= -0.120 E(NOE)= 0.723 ========== spectrum 1 restraint 310 ========== set-i-atoms 33 LYS HN set-j-atoms 33 LYS HD2 R= 5.483 NOE= 0.00 (- 0.00/+ 5.38) Delta= -0.103 E(NOE)= 0.527 ========== spectrum 1 restraint 415 ========== set-i-atoms 50 LEU HG set-j-atoms 79 ILE HA R= 4.922 NOE= 0.00 (- 0.00/+ 4.82) Delta= -0.102 E(NOE)= 0.522 ========== spectrum 1 restraint 675 ========== set-i-atoms 56 GLN HB1 set-j-atoms 57 LEU HN R= 3.791 NOE= 0.00 (- 0.00/+ 3.64) Delta= -0.151 E(NOE)= 1.145 ========== spectrum 1 restraint 688 ========== set-i-atoms 6 ASP HB2 set-j-atoms 7 LEU HN R= 4.161 NOE= 0.00 (- 0.00/+ 4.04) Delta= -0.121 E(NOE)= 0.727 ========== spectrum 1 restraint 712 ========== set-i-atoms 36 GLU HN set-j-atoms 36 GLU HB1 R= 3.479 NOE= 0.00 (- 0.00/+ 3.36) Delta= -0.119 E(NOE)= 0.704 ========== spectrum 1 restraint 763 ========== set-i-atoms 34 LYS HN set-j-atoms 34 LYS HB1 R= 3.222 NOE= 0.00 (- 0.00/+ 3.02) Delta= -0.202 E(NOE)= 2.035 ========== spectrum 1 restraint 804 ========== set-i-atoms 43 VAL HB set-j-atoms 44 ASP HN R= 3.426 NOE= 0.00 (- 0.00/+ 3.27) Delta= -0.156 E(NOE)= 1.213 ========== spectrum 1 restraint 824 ========== set-i-atoms 61 LEU HA set-j-atoms 62 THR HN R= 3.181 NOE= 0.00 (- 0.00/+ 2.96) Delta= -0.221 E(NOE)= 2.434 ========== spectrum 1 restraint 842 ========== set-i-atoms 52 ASP HA set-j-atoms 53 GLY HN R= 3.404 NOE= 0.00 (- 0.00/+ 3.30) Delta= -0.104 E(NOE)= 0.545 ========== spectrum 1 restraint 882 ========== set-i-atoms 67 SER HN set-j-atoms 69 LYS HN R= 4.675 NOE= 0.00 (- 0.00/+ 4.51) Delta= -0.165 E(NOE)= 1.358 ========== spectrum 1 restraint 980 ========== set-i-atoms 36 GLU HG1 set-j-atoms 41 THR HN R= 5.603 NOE= 0.00 (- 0.00/+ 5.50) Delta= -0.103 E(NOE)= 0.533 ========== spectrum 1 restraint 1033 ========== set-i-atoms 36 GLU HG2 set-j-atoms 41 THR HN R= 5.663 NOE= 0.00 (- 0.00/+ 5.50) Delta= -0.163 E(NOE)= 1.329 ========== spectrum 1 restraint 1051 ========== set-i-atoms 67 SER HG set-j-atoms 70 ASP HN R= 3.863 NOE= 0.00 (- 0.00/+ 3.73) Delta= -0.133 E(NOE)= 0.881 ========== spectrum 1 restraint 1076 ========== set-i-atoms 60 GLU HN set-j-atoms 62 THR HG21 62 THR HG22 62 THR HG23 R= 6.779 NOE= 0.00 (- 0.00/+ 6.53) Delta= -0.249 E(NOE)= 3.103 ========== spectrum 1 restraint 1085 ========== set-i-atoms 10 THR HG21 10 THR HG22 10 THR HG23 set-j-atoms 12 ASN HN R= 6.634 NOE= 0.00 (- 0.00/+ 6.53) Delta= -0.104 E(NOE)= 0.545 ========== spectrum 1 restraint 1166 ========== set-i-atoms 49 GLN HA set-j-atoms 80 HIS HD2 R= 5.059 NOE= 0.00 (- 0.00/+ 4.94) Delta= -0.119 E(NOE)= 0.709 NOEPRI: RMS diff. = 0.023, #(violat.> 0.1)= 28 of 1732 NOEs NOEPRI: RMS diff. class NIL = 0.023, #(viol.> 0.1)= 28 of 1732 NOEs X-PLOR> evaluate ($v_noe_0.1 = $violations) EVALUATE: symbol $V_NOE_0.1 set to 28.0000 (real) X-PLOR> evaluate ($rms_noe = $result) EVALUATE: symbol $RMS_NOE set to 0.229444E-01 (real) X-PLOR> X-PLOR> print threshold=$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= 0.716 X-PLOR> evaluate ($rms_cdih=$result) EVALUATE: symbol $RMS_CDIH set to 0.716433 (real) X-PLOR> evaluate ($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 $V_VEAN set to 0.000000E+00 (real) X-PLOR> X-PLOR> print thres=0.05 bonds (atom-i |atom-j ) dist. equil. delta energy const. ( 3 CA | 3 C ) 1.468 1.525 -0.057 0.806 250.000 ( 3 C | 4 N ) 1.270 1.329 -0.059 0.876 250.000 ( 6 C | 7 N ) 1.274 1.329 -0.055 0.749 250.000 ( 8 C | 9 N ) 1.278 1.329 -0.051 0.648 250.000 ( 11 C | 12 N ) 1.255 1.329 -0.074 1.387 250.000 ( 32 C | 32 O ) 1.174 1.231 -0.057 0.820 250.000 ( 60 N | 60 CA ) 1.403 1.458 -0.055 0.765 250.000 ( 62 CA | 62 C ) 1.575 1.525 0.050 0.632 250.000 ( 61 C | 62 N ) 1.277 1.329 -0.052 0.666 250.000 (atom-i |atom-j ) dist. equil. delta energy const. Number of violations greater 0.050: 9 RMS deviation= 0.019 X-PLOR> evaluate ($rms_bonds=$result) EVALUATE: symbol $RMS_BONDS set to 0.191623E-01 (real) X-PLOR> evaluate ($v_bonds = $violations) EVALUATE: symbol $V_BONDS set to 9.00000 (real) X-PLOR> print thres=5. angles (atom-i |atom-j |atom-k ) angle equil. delta energy const. ( 3 N | 3 CA | 3 CB ) 116.968 110.476 6.492 3.210 250.000 ( 2 C | 3 N | 3 CA ) 127.283 121.654 5.629 2.413 250.000 ( 11 N | 11 CA | 11 C ) 105.064 111.140 -6.076 2.811 250.000 ( 11 HB | 11 CB | 11 OG1 ) 115.530 108.693 6.837 0.712 50.000 ( 20 HN | 20 N | 20 CA ) 114.058 119.237 -5.179 0.408 50.000 ( 34 HN | 34 N | 34 CA ) 113.598 119.237 -5.639 0.484 50.000 ( 34 CA | 34 CB | 34 HB2 ) 103.111 109.283 -6.173 0.580 50.000 ( 36 CA | 36 CB | 36 HB1 ) 115.180 109.283 5.897 0.530 50.000 ( 36 CA | 36 CB | 36 HB2 ) 103.615 109.283 -5.668 0.489 50.000 ( 39 HA | 39 CA | 39 C ) 103.412 108.991 -5.580 0.474 50.000 ( 43 CA | 43 CB | 43 HB ) 102.892 108.278 -5.386 0.442 50.000 ( 47 HH11| 47 NH1 | 47 HH12) 114.782 120.002 -5.220 0.415 50.000 ( 50 HG | 50 CG | 50 CD1 ) 100.953 108.128 -7.175 0.784 50.000 ( 56 CA | 56 CB | 56 CG ) 119.476 114.059 5.417 2.235 250.000 ( 56 CB | 56 CG | 56 CD ) 117.936 112.594 5.341 2.173 250.000 ( 60 HN | 60 N | 60 CA ) 111.253 119.237 -7.984 0.971 50.000 ( 60 N | 60 CA | 60 C ) 105.421 111.140 -5.718 2.490 250.000 ( 59 C | 60 N | 60 HN ) 124.993 119.249 5.744 0.502 50.000 ( 61 HA | 61 CA | 61 C ) 101.695 108.991 -7.297 0.811 50.000 ( 62 HN | 62 N | 62 CA ) 124.705 119.237 5.468 0.455 50.000 ( 62 CB | 62 CA | 62 C ) 114.848 109.075 5.772 2.537 250.000 ( 61 C | 62 N | 62 HN ) 113.703 119.249 -5.546 0.468 50.000 ( 67 CB | 67 OG | 67 HG ) 101.263 109.497 -8.233 1.032 50.000 ( 77 CZ | 77 OH | 77 HH ) 103.593 109.498 -5.906 0.531 50.000 ( 78 HH11| 78 NH1 | 78 HH12) 114.393 120.002 -5.609 0.479 50.000 (atom-i |atom-j |atom-k ) angle equil. delta energy const. Number of violations greater 5.000: 25 RMS deviation= 1.212 X-PLOR> evaluate ($rms_angles=$result) EVALUATE: symbol $RMS_ANGLES set to 1.21174 (real) X-PLOR> evaluate ($v_angles = $violations) EVALUATE: symbol $V_ANGLES set to 25.0000 (real) X-PLOR> print thres=5. impropers (atom-i |atom-j |atom-k |atom-L ) angle equil. delta energy const. period ( 1 CA | 1 C | 2 N | 2 CA ) -169.111 180.000 -10.889 3.612 100.000 0 ( 2 CA | 2 C | 3 N | 3 CA ) 169.025 180.000 10.975 3.669 100.000 0 ( 3 CA | 3 C | 4 N | 4 CA ) -174.596 180.000 -5.404 0.890 100.000 0 ( 5 CA | 5 C | 6 N | 6 CA ) 174.753 180.000 5.247 0.839 100.000 0 ( 6 CA | 6 C | 7 N | 7 CA ) -173.683 180.000 -6.317 1.216 100.000 0 ( 7 CA | 7 C | 8 N | 8 CA ) 174.076 180.000 5.924 1.069 100.000 0 ( 16 CA | 16 C | 17 N | 17 CA ) 172.084 180.000 7.916 1.909 100.000 0 ( 17 CA | 17 C | 18 N | 18 CA ) -174.160 180.000 -5.840 1.039 100.000 0 ( 31 CA | 31 C | 32 N | 32 CA ) 172.979 180.000 7.021 1.502 100.000 0 ( 34 CA | 34 C | 35 N | 35 CA ) 173.204 180.000 6.796 1.407 100.000 0 ( 42 CA | 42 C | 43 N | 43 CA ) -171.763 180.000 -8.237 2.067 100.000 0 ( 56 CA | 56 C | 57 N | 57 CA ) -170.021 180.000 -9.979 3.034 100.000 0 ( 57 CA | 57 C | 58 N | 58 CA ) 174.191 180.000 5.809 1.028 100.000 0 ( 61 CA | 61 C | 62 N | 62 CA ) 169.343 180.000 10.657 3.459 100.000 0 ( 66 CA | 66 C | 67 N | 67 CA ) -172.166 180.000 -7.834 1.869 100.000 0 ( 84 CA | 84 C | 85 N | 85 CA ) -173.755 180.000 -6.245 1.188 100.000 0 (atom-i |atom-j |atom-k |atom-L ) angle equil. delta energy const. period Number of violations greater 5.000: 16 RMS deviation= 1.540 X-PLOR> evaluate ($rms_impropers=$result) EVALUATE: symbol $RMS_IMPROPERS set to 1.54013 (real) X-PLOR> evaluate ($v_impropers = $violations) EVALUATE: symbol $V_IMPROPERS set to 16.0000 (real) X-PLOR> X-PLOR> if ($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 4034 SELRPN> (not resname TIP* and not resname ANI) SELRPN: 1385 atoms have been selected out of 4034 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 148106 intra-atom interactions --------------- cycle= 1 -------------------------------------------------- | Etotal =-3229.227 grad(E)=3.039 E(BOND)=54.142 E(ANGL)=169.682 | | E(DIHE)=401.392 E(IMPR)=61.649 E(VDW )=-383.767 E(ELEC)=-3581.480 | | E(HARM)=0.000 E(CDIH)=3.565 E(NCS )=0.000 E(NOE )=45.590 | | 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 | ------------------------------------------------------------------------------- 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 4034 ASSFIL: file /u/lytle/celegans5073/9valid/c192/refined_input/refined_15.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= 4034 current= 0 HEAP: maximum use= 2161573 current use= 822672 X-PLOR: total CPU time= 749.4800 s X-PLOR: entry time at 18:09:33 3-Mar-04 X-PLOR: exit time at 18:22:03 3-Mar-04