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 18:09:38 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_16.pdb" ) EVALUATE: symbol $PDB.IN.FILE.1 set to "INPUTCOORDINATES:analyzed_16.pdb" (string) X-PLOR> X-PLOR>{* output coordinate file(s) *} X-PLOR>evaluate ( $pdb.out.file.1 = "OUTPUTCOORDINATES:refined_16.pdb" ) EVALUATE: symbol $PDB.OUT.FILE.1 set to "OUTPUTCOORDINATES:refined_16.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_16" COOR>REMARK Structure ACCEPTED COOR>REMARK E-overall: 567.534 COOR>REMARK E-NOE_restraints: 26.2018 COOR>REMARK E-CDIH_restraints: 1.99639 COOR>REMARK E-COUP_restraints: 0 COOR>REMARK E-SANI_restraints: 0 COOR>REMARK E-VEAN_restraints: 0 COOR>REMARK RMS-NOE_restraints: 1.739427E-02 COOR>REMARK RMS-CDIH_restraints: 0.53614 COOR>REMARK RMS-COUP_restraints: 0 COOR>REMARK RMS-SANI_restraints: 0 COOR>REMARK RMS-VEAN_restraints: 0 COOR>REMARK NOE Acceptance criterium: 0.5 COOR>REMARK NOE violations > 0.5: 0 COOR>REMARK All NOE viol. (>0.5,0.4,0.3,0.2,0.1A): 0 1 1 1 11 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 18:01:49 created by user: COOR>ATOM 1 HA MET 1 1.480 -0.493 -2.001 1.00 0.00 COOR>ATOM 2 CB MET 1 2.345 1.442 -1.678 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: waterrefine16.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($dyncount)) X-PLOR> X-PLOR>!-------------------------------------------------- X-PLOR>! read in the same box of water several times, and move it around X-PLOR>! so as to cover all the space around the site of interest. X-PLOR>! take into account box offset X-PLOR> X-PLOR>vector show max (x) ((not resn tip3) and not resn ani) VECTOR: maximum of selected elements = 27.837000 X-PLOR>evaluate ($xmax = $result) X-PLOR>vector show min (x) ((not resn tip3) and not resn ani) VECTOR: minimum of selected elements = -3.817000 X-PLOR>evaluate ($xmin = $result) X-PLOR> X-PLOR>vector show max (y) ((not resn tip3) and not resn ani) VECTOR: maximum of selected elements = 4.274000 X-PLOR>evaluate ($ymax = $result) X-PLOR>vector show min (y) ((not resn tip3) and not resn ani) VECTOR: minimum of selected elements = -40.302000 X-PLOR>evaluate ($ymin = $result) X-PLOR> X-PLOR>vector show max (z) ((not resn tip3) and not resn ani) VECTOR: maximum of selected elements = 7.110000 X-PLOR>evaluate ($zmax = $result) X-PLOR>vector show min (z) ((not resn tip3) and not resn ani) VECTOR: minimum of selected elements = -24.396000 X-PLOR>evaluate ($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= 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) 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= 1442(MAXA= 36000) NBOND= 1430(MAXB= 36000) NTHETA= 2545(MAXT= 36000) NGRP= 111(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= 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) XPLOR: current counts (number in parenthesis is maximum) NATOM= 1475(MAXA= 36000) NBOND= 1452(MAXB= 36000) NTHETA= 2556(MAXT= 36000) NGRP= 122(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= 2123(MAXA= 36000) NBOND= 1884(MAXB= 36000) NTHETA= 2772(MAXT= 36000) NGRP= 338(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= 1550(MAXA= 36000) NBOND= 1502(MAXB= 36000) NTHETA= 2581(MAXT= 36000) NGRP= 147(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= 2198(MAXA= 36000) NBOND= 1934(MAXB= 36000) NTHETA= 2797(MAXT= 36000) NGRP= 363(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= 1745(MAXA= 36000) NBOND= 1632(MAXB= 36000) NTHETA= 2646(MAXT= 36000) NGRP= 212(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= 2393(MAXA= 36000) NBOND= 2064(MAXB= 36000) NTHETA= 2862(MAXT= 36000) NGRP= 428(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= 1841(MAXA= 36000) NBOND= 1696(MAXB= 36000) NTHETA= 2678(MAXT= 36000) NGRP= 244(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= 2489(MAXA= 36000) NBOND= 2128(MAXB= 36000) NTHETA= 2894(MAXT= 36000) NGRP= 460(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= 1898(MAXA= 36000) NBOND= 1734(MAXB= 36000) NTHETA= 2697(MAXT= 36000) NGRP= 263(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= 2546(MAXA= 36000) NBOND= 2166(MAXB= 36000) NTHETA= 2913(MAXT= 36000) NGRP= 479(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= 2084(MAXA= 36000) NBOND= 1858(MAXB= 36000) NTHETA= 2759(MAXT= 36000) NGRP= 325(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= 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) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2162(MAXA= 36000) NBOND= 1910(MAXB= 36000) NTHETA= 2785(MAXT= 36000) NGRP= 351(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= 2810(MAXA= 36000) NBOND= 2342(MAXB= 36000) NTHETA= 3001(MAXT= 36000) NGRP= 567(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= 2162(MAXA= 36000) NBOND= 1910(MAXB= 36000) NTHETA= 2785(MAXT= 36000) NGRP= 351(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= 2810(MAXA= 36000) NBOND= 2342(MAXB= 36000) NTHETA= 3001(MAXT= 36000) NGRP= 567(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= 2213(MAXA= 36000) NBOND= 1944(MAXB= 36000) NTHETA= 2802(MAXT= 36000) NGRP= 368(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= 2861(MAXA= 36000) NBOND= 2376(MAXB= 36000) NTHETA= 3018(MAXT= 36000) NGRP= 584(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= 2213(MAXA= 36000) NBOND= 1944(MAXB= 36000) NTHETA= 2802(MAXT= 36000) NGRP= 368(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= 2861(MAXA= 36000) NBOND= 2376(MAXB= 36000) NTHETA= 3018(MAXT= 36000) NGRP= 584(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= 2318(MAXA= 36000) NBOND= 2014(MAXB= 36000) NTHETA= 2837(MAXT= 36000) NGRP= 403(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= 2966(MAXA= 36000) NBOND= 2446(MAXB= 36000) NTHETA= 3053(MAXT= 36000) NGRP= 619(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= 2531(MAXA= 36000) NBOND= 2156(MAXB= 36000) NTHETA= 2908(MAXT= 36000) NGRP= 474(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= 3179(MAXA= 36000) NBOND= 2588(MAXB= 36000) NTHETA= 3124(MAXT= 36000) NGRP= 690(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= 2594(MAXA= 36000) NBOND= 2198(MAXB= 36000) NTHETA= 2929(MAXT= 36000) NGRP= 495(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= 3242(MAXA= 36000) NBOND= 2630(MAXB= 36000) NTHETA= 3145(MAXT= 36000) NGRP= 711(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= 2768(MAXA= 36000) NBOND= 2314(MAXB= 36000) NTHETA= 2987(MAXT= 36000) NGRP= 553(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= 3416(MAXA= 36000) NBOND= 2746(MAXB= 36000) NTHETA= 3203(MAXT= 36000) NGRP= 769(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= 2783(MAXA= 36000) NBOND= 2324(MAXB= 36000) NTHETA= 2992(MAXT= 36000) NGRP= 558(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= 3431(MAXA= 36000) NBOND= 2756(MAXB= 36000) NTHETA= 3208(MAXT= 36000) NGRP= 774(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= 2930(MAXA= 36000) NBOND= 2422(MAXB= 36000) NTHETA= 3041(MAXT= 36000) NGRP= 607(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= 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) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3044(MAXA= 36000) NBOND= 2498(MAXB= 36000) NTHETA= 3079(MAXT= 36000) NGRP= 645(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= 3692(MAXA= 36000) NBOND= 2930(MAXB= 36000) NTHETA= 3295(MAXT= 36000) NGRP= 861(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= 3218(MAXA= 36000) NBOND= 2614(MAXB= 36000) NTHETA= 3137(MAXT= 36000) NGRP= 703(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= 3866(MAXA= 36000) NBOND= 3046(MAXB= 36000) NTHETA= 3353(MAXT= 36000) NGRP= 919(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= 3347(MAXA= 36000) NBOND= 2700(MAXB= 36000) NTHETA= 3180(MAXT= 36000) NGRP= 746(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= 3995(MAXA= 36000) NBOND= 3132(MAXB= 36000) NTHETA= 3396(MAXT= 36000) NGRP= 962(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= 3347(MAXA= 36000) NBOND= 2700(MAXB= 36000) NTHETA= 3180(MAXT= 36000) NGRP= 746(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= 3995(MAXA= 36000) NBOND= 3132(MAXB= 36000) NTHETA= 3396(MAXT= 36000) NGRP= 962(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= 3365(MAXA= 36000) NBOND= 2712(MAXB= 36000) NTHETA= 3186(MAXT= 36000) NGRP= 752(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= 4013(MAXA= 36000) NBOND= 3144(MAXB= 36000) NTHETA= 3402(MAXT= 36000) NGRP= 968(MAXGRP= 36000) NPHI= 2186(MAXP= 60000) NIMPHI= 682(MAXIMP= 24000) NDON= 155(MAXPAD= 10000) NACC= 146(MAXPAD= 10000) NNB= 522(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3368(MAXA= 36000) NBOND= 2714(MAXB= 36000) NTHETA= 3187(MAXT= 36000) NGRP= 753(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= 4016(MAXA= 36000) NBOND= 3146(MAXB= 36000) NTHETA= 3403(MAXT= 36000) NGRP= 969(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= 3395(MAXA= 36000) NBOND= 2732(MAXB= 36000) NTHETA= 3196(MAXT= 36000) NGRP= 762(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= 4043(MAXA= 36000) NBOND= 3164(MAXB= 36000) NTHETA= 3412(MAXT= 36000) NGRP= 978(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= 3479(MAXA= 36000) NBOND= 2788(MAXB= 36000) NTHETA= 3224(MAXT= 36000) NGRP= 790(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= 4127(MAXA= 36000) NBOND= 3220(MAXB= 36000) NTHETA= 3440(MAXT= 36000) NGRP= 1006(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= 3491(MAXA= 36000) NBOND= 2796(MAXB= 36000) NTHETA= 3228(MAXT= 36000) NGRP= 794(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= 4139(MAXA= 36000) NBOND= 3228(MAXB= 36000) NTHETA= 3444(MAXT= 36000) NGRP= 1010(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= 3581(MAXA= 36000) NBOND= 2856(MAXB= 36000) NTHETA= 3258(MAXT= 36000) NGRP= 824(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= 4229(MAXA= 36000) NBOND= 3288(MAXB= 36000) NTHETA= 3474(MAXT= 36000) NGRP= 1040(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= 3740(MAXA= 36000) NBOND= 2962(MAXB= 36000) NTHETA= 3311(MAXT= 36000) NGRP= 877(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= 4388(MAXA= 36000) NBOND= 3394(MAXB= 36000) NTHETA= 3527(MAXT= 36000) NGRP= 1093(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= 3827(MAXA= 36000) NBOND= 3020(MAXB= 36000) NTHETA= 3340(MAXT= 36000) NGRP= 906(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= 4475(MAXA= 36000) NBOND= 3452(MAXB= 36000) NTHETA= 3556(MAXT= 36000) NGRP= 1122(MAXGRP= 36000) NPHI= 2186(MAXP= 60000) NIMPHI= 682(MAXIMP= 24000) NDON= 155(MAXPAD= 10000) NACC= 146(MAXPAD= 10000) NNB= 522(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3851(MAXA= 36000) NBOND= 3036(MAXB= 36000) NTHETA= 3348(MAXT= 36000) NGRP= 914(MAXGRP= 36000) NPHI= 2186(MAXP= 60000) NIMPHI= 682(MAXIMP= 24000) NDON= 155(MAXPAD= 10000) NACC= 146(MAXPAD= 10000) NNB= 522(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4499(MAXA= 36000) NBOND= 3468(MAXB= 36000) NTHETA= 3564(MAXT= 36000) NGRP= 1130(MAXGRP= 36000) NPHI= 2186(MAXP= 60000) NIMPHI= 682(MAXIMP= 24000) NDON= 155(MAXPAD= 10000) NACC= 146(MAXPAD= 10000) NNB= 522(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3917(MAXA= 36000) NBOND= 3080(MAXB= 36000) NTHETA= 3370(MAXT= 36000) NGRP= 936(MAXGRP= 36000) NPHI= 2186(MAXP= 60000) NIMPHI= 682(MAXIMP= 24000) NDON= 155(MAXPAD= 10000) NACC= 146(MAXPAD= 10000) NNB= 522(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4565(MAXA= 36000) NBOND= 3512(MAXB= 36000) NTHETA= 3586(MAXT= 36000) NGRP= 1152(MAXGRP= 36000) NPHI= 2186(MAXP= 60000) NIMPHI= 682(MAXIMP= 24000) NDON= 155(MAXPAD= 10000) NACC= 146(MAXPAD= 10000) NNB= 522(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3923(MAXA= 36000) NBOND= 3084(MAXB= 36000) NTHETA= 3372(MAXT= 36000) NGRP= 938(MAXGRP= 36000) NPHI= 2186(MAXP= 60000) NIMPHI= 682(MAXIMP= 24000) NDON= 155(MAXPAD= 10000) NACC= 146(MAXPAD= 10000) NNB= 522(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4571(MAXA= 36000) NBOND= 3516(MAXB= 36000) NTHETA= 3588(MAXT= 36000) NGRP= 1154(MAXGRP= 36000) NPHI= 2186(MAXP= 60000) NIMPHI= 682(MAXIMP= 24000) NDON= 155(MAXPAD= 10000) NACC= 146(MAXPAD= 10000) NNB= 522(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3923(MAXA= 36000) NBOND= 3084(MAXB= 36000) NTHETA= 3372(MAXT= 36000) NGRP= 938(MAXGRP= 36000) NPHI= 2186(MAXP= 60000) NIMPHI= 682(MAXIMP= 24000) NDON= 155(MAXPAD= 10000) NACC= 146(MAXPAD= 10000) NNB= 522(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4571(MAXA= 36000) NBOND= 3516(MAXB= 36000) NTHETA= 3588(MAXT= 36000) NGRP= 1154(MAXGRP= 36000) NPHI= 2186(MAXP= 60000) NIMPHI= 682(MAXIMP= 24000) NDON= 155(MAXPAD= 10000) NACC= 146(MAXPAD= 10000) NNB= 522(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3923(MAXA= 36000) NBOND= 3084(MAXB= 36000) NTHETA= 3372(MAXT= 36000) NGRP= 938(MAXGRP= 36000) NPHI= 2186(MAXP= 60000) NIMPHI= 682(MAXIMP= 24000) NDON= 155(MAXPAD= 10000) NACC= 146(MAXPAD= 10000) NNB= 522(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4571(MAXA= 36000) NBOND= 3516(MAXB= 36000) NTHETA= 3588(MAXT= 36000) NGRP= 1154(MAXGRP= 36000) NPHI= 2186(MAXP= 60000) NIMPHI= 682(MAXIMP= 24000) NDON= 155(MAXPAD= 10000) NACC= 146(MAXPAD= 10000) NNB= 522(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3923(MAXA= 36000) NBOND= 3084(MAXB= 36000) NTHETA= 3372(MAXT= 36000) NGRP= 938(MAXGRP= 36000) NPHI= 2186(MAXP= 60000) NIMPHI= 682(MAXIMP= 24000) NDON= 155(MAXPAD= 10000) NACC= 146(MAXPAD= 10000) NNB= 522(MAXNB= 30000) VECTOR: minimum of selected elements = 1386.000000 SCRATC-warning: STORe selections erased. XPLOR: current counts (number in parenthesis is maximum) NATOM= 3923(MAXA= 36000) NBOND= 3084(MAXB= 36000) NTHETA= 3372(MAXT= 36000) NGRP= 938(MAXGRP= 36000) NPHI= 2186(MAXP= 60000) NIMPHI= 682(MAXIMP= 24000) NDON= 155(MAXPAD= 10000) NACC= 146(MAXPAD= 10000) NNB= 522(MAXNB= 30000) X-PLOR>vector do (segid = " ") (segid "PROT") SELRPN: 1385 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 2 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 2 atoms have been selected out of 3923 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 3923 SELRPN: 2 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 2 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 2 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 2 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 2 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 2 atoms have been selected out of 3923 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 3923 SELRPN: 2 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 2 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 2 atoms have been selected out of 3923 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 3923 SELRPN: 2 atoms have been selected out of 3923 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 3923 SELRPN: 2 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 2 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 2 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 2 atoms have been selected out of 3923 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 3923 SELRPN: 2 atoms have been selected out of 3923 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 3923 SELRPN: 2 atoms have been selected out of 3923 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 3923 SELRPN: 2 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 2 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 2 atoms have been selected out of 3923 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 3923 SELRPN: 2 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 2 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 2 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 2 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 2 atoms have been selected out of 3923 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 3923 SELRPN: 2 atoms have been selected out of 3923 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 3923 SELRPN: 2 atoms have been selected out of 3923 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 3923 SELRPN: 2 atoms have been selected out of 3923 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 3923 SELRPN: 2 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 2 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 2 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 2 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 2 atoms have been selected out of 3923 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 3923 SELRPN: 2 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 2 atoms have been selected out of 3923 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 3923 SELRPN: 2 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 2 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 2 atoms have been selected out of 3923 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 3923 SELRPN: 2 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 2 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 2 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 2 atoms have been selected out of 3923 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 3923 SELRPN: 2 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 3 atoms have been selected out of 3923 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 3923 SELRPN: 3 atoms have been selected out of 3923 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 3923 SELRPN: 3 atoms have been selected out of 3923 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 3923 SELRPN: 3 atoms have been selected out of 3923 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 3923 SELRPN: 3 atoms have been selected out of 3923 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 3923 SELRPN: 3 atoms have been selected out of 3923 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 3923 SELRPN: 3 atoms have been selected out of 3923 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 3923 SELRPN: 3 atoms have been selected out of 3923 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 3923 SELRPN: 3 atoms have been selected out of 3923 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 3923 SELRPN: 3 atoms have been selected out of 3923 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 3923 SELRPN: 3 atoms have been selected out of 3923 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 3923 SELRPN: 3 atoms have been selected out of 3923 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 3923 SELRPN: 3 atoms have been selected out of 3923 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 3923 SELRPN: 3 atoms have been selected out of 3923 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 3923 SELRPN: 3 atoms have been selected out of 3923 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 3923 SELRPN: 3 atoms have been selected out of 3923 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 3923 SELRPN: 3 atoms have been selected out of 3923 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 3923 SELRPN: 3 atoms have been selected out of 3923 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 3923 SELRPN: 3 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 2 atoms have been selected out of 3923 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 3923 SELRPN: 3 atoms have been selected out of 3923 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 3923 SELRPN: 3 atoms have been selected out of 3923 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 3923 SELRPN: 3 atoms have been selected out of 3923 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 3923 SELRPN: 3 atoms have been selected out of 3923 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 3923 SELRPN: 3 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 3 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 2 atoms have been selected out of 3923 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 3923 SELRPN: 2 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 3 atoms have been selected out of 3923 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 3923 SELRPN: 3 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 3 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 2 atoms have been selected out of 3923 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 3923 SELRPN: 2 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 2 atoms have been selected out of 3923 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 3923 SELRPN: 3 atoms have been selected out of 3923 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 3923 SELRPN: 3 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 3 atoms have been selected out of 3923 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 3923 SELRPN: 3 atoms have been selected out of 3923 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 3923 SELRPN: 3 atoms have been selected out of 3923 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 3923 SELRPN: 3 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 3 atoms have been selected out of 3923 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 3923 SELRPN: 3 atoms have been selected out of 3923 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 3923 SELRPN: 3 atoms have been selected out of 3923 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 3923 SELRPN: 3 atoms have been selected out of 3923 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 3923 SELRPN: 3 atoms have been selected out of 3923 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 3923 SELRPN: 3 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 3 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 3 atoms have been selected out of 3923 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 3923 SELRPN: 3 atoms have been selected out of 3923 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 3923 SELRPN: 3 atoms have been selected out of 3923 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 3923 SELRPN: 3 atoms have been selected out of 3923 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 3923 SELRPN: 3 atoms have been selected out of 3923 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 3923 SELRPN: 3 atoms have been selected out of 3923 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 3923 SELRPN: 3 atoms have been selected out of 3923 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 3923 SELRPN: 3 atoms have been selected out of 3923 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 3923 SELRPN: 3 atoms have been selected out of 3923 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 3923 SELRPN: 3 atoms have been selected out of 3923 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 3923 SELRPN: 3 atoms have been selected out of 3923 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 3923 SELRPN: 3 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 3 atoms have been selected out of 3923 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 3923 SELRPN: 3 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 3 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 3 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 3 atoms have been selected out of 3923 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 3923 SELRPN: 3 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 3 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 3 atoms have been selected out of 3923 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 3923 SELRPN: 3 atoms have been selected out of 3923 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 3923 SELRPN: 3 atoms have been selected out of 3923 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 3923 SELRPN: 3 atoms have been selected out of 3923 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 3923 SELRPN: 3 atoms have been selected out of 3923 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 3923 SELRPN: 3 atoms have been selected out of 3923 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 3923 SELRPN: 3 atoms have been selected out of 3923 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 3923 SELRPN: 3 atoms have been selected out of 3923 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 3923 SELRPN: 3 atoms have been selected out of 3923 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 3923 SELRPN: 3 atoms have been selected out of 3923 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 3923 SELRPN: 3 atoms have been selected out of 3923 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 3923 SELRPN: 3 atoms have been selected out of 3923 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 3923 SELRPN: 3 atoms have been selected out of 3923 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 3923 SELRPN: 3 atoms have been selected out of 3923 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 3923 SELRPN: 3 atoms have been selected out of 3923 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 3923 SELRPN: 3 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 3 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 3 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 3 atoms have been selected out of 3923 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 3923 SELRPN: 3 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 3 atoms have been selected out of 3923 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 3923 SELRPN: 3 atoms have been selected out of 3923 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 3923 SELRPN: 3 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 3 atoms have been selected out of 3923 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 3923 SELRPN: 3 atoms have been selected out of 3923 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 3923 SELRPN: 3 atoms have been selected out of 3923 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 3923 SELRPN: 3 atoms have been selected out of 3923 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 3923 SELRPN: 3 atoms have been selected out of 3923 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 3923 SELRPN: 3 atoms have been selected out of 3923 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 3923 SELRPN: 3 atoms have been selected out of 3923 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 3923 SELRPN: 3 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 3 atoms have been selected out of 3923 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 3923 SELRPN: 3 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 3 atoms have been selected out of 3923 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 3923 SELRPN: 3 atoms have been selected out of 3923 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 3923 SELRPN: 3 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 3 atoms have been selected out of 3923 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 3923 SELRPN: 3 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 3 atoms have been selected out of 3923 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 3923 SELRPN: 3 atoms have been selected out of 3923 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 3923 SELRPN: 3 atoms have been selected out of 3923 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 3923 SELRPN: 3 atoms have been selected out of 3923 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 3923 SELRPN: 3 atoms have been selected out of 3923 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 3923 SELRPN: 3 atoms have been selected out of 3923 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 3923 SELRPN: 3 atoms have been selected out of 3923 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 3923 SELRPN: 3 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 3 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 3 atoms have been selected out of 3923 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 3923 SELRPN: 3 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 3 atoms have been selected out of 3923 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 3923 SELRPN: 3 atoms have been selected out of 3923 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 3923 SELRPN: 3 atoms have been selected out of 3923 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 3923 SELRPN: 3 atoms have been selected out of 3923 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 3923 SELRPN: 3 atoms have been selected out of 3923 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 3923 SELRPN: 3 atoms have been selected out of 3923 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 3923 SELRPN: 3 atoms have been selected out of 3923 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 3923 SELRPN: 3 atoms have been selected out of 3923 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 3923 SELRPN: 3 atoms have been selected out of 3923 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 3923 SELRPN: 3 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 3 atoms have been selected out of 3923 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 3923 SELRPN: 3 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 2 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 2 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 2 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 2 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 2 atoms have been selected out of 3923 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 3923 SELRPN: 2 atoms have been selected out of 3923 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 3923 SELRPN: 2 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 2 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 2 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 2 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 2 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 2 atoms have been selected out of 3923 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 3923 SELRPN: 2 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 2 atoms have been selected out of 3923 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 3923 SELRPN: 2 atoms have been selected out of 3923 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 3923 SELRPN: 2 atoms have been selected out of 3923 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 3923 SELRPN: 2 atoms have been selected out of 3923 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 3923 SELRPN: 2 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 2 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 2 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 2 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 3 atoms have been selected out of 3923 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 3923 SELRPN: 3 atoms have been selected out of 3923 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 3923 SELRPN: 3 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 3 atoms have been selected out of 3923 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 3923 SELRPN: 3 atoms have been selected out of 3923 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 3923 SELRPN: 3 atoms have been selected out of 3923 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 3923 SELRPN: 3 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 3 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 3 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 3 atoms have been selected out of 3923 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 3923 SELRPN: 3 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 3 atoms have been selected out of 3923 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 3923 SELRPN: 3 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 3 atoms have been selected out of 3923 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 3923 SELRPN: 3 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 3 atoms have been selected out of 3923 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 3923 SELRPN: 3 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 3 atoms have been selected out of 3923 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 3923 SELRPN: 3 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 3 atoms have been selected out of 3923 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 3923 SELRPN: 3 atoms have been selected out of 3923 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 3923 SELRPN: 3 atoms have been selected out of 3923 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 3923 SELRPN: 3 atoms have been selected out of 3923 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 3923 SELRPN: 3 atoms have been selected out of 3923 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 3923 SELRPN: 3 atoms have been selected out of 3923 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 3923 SELRPN: 3 atoms have been selected out of 3923 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 3923 SELRPN: 3 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 3 atoms have been selected out of 3923 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 3923 SELRPN: 3 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 3 atoms have been selected out of 3923 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 3923 SELRPN: 3 atoms have been selected out of 3923 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 3923 SELRPN: 3 atoms have been selected out of 3923 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 3923 SELRPN: 3 atoms have been selected out of 3923 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 3923 SELRPN: 3 atoms have been selected out of 3923 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 3923 SELRPN: 3 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 3 atoms have been selected out of 3923 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 3923 SELRPN: 3 atoms have been selected out of 3923 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 3923 SELRPN: 3 atoms have been selected out of 3923 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 3923 SELRPN: 3 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 2 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 2 atoms have been selected out of 3923 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 3923 SELRPN: 2 atoms have been selected out of 3923 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 3923 SELRPN: 2 atoms have been selected out of 3923 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 3923 SELRPN: 2 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 2 atoms have been selected out of 3923 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 3923 SELRPN: 2 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 2 atoms have been selected out of 3923 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 3923 SELRPN: 2 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 2 atoms have been selected out of 3923 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 3923 SELRPN: 2 atoms have been selected out of 3923 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 3923 SELRPN: 2 atoms have been selected out of 3923 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 3923 SELRPN: 2 atoms have been selected out of 3923 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 3923 SELRPN: 2 atoms have been selected out of 3923 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 3923 SELRPN: 2 atoms have been selected out of 3923 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 3923 SELRPN: 2 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 2 atoms have been selected out of 3923 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 3923 SELRPN: 2 atoms have been selected out of 3923 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 3923 SELRPN: 2 atoms have been selected out of 3923 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 3923 SELRPN: 2 atoms have been selected out of 3923 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 3923 SELRPN: 2 atoms have been selected out of 3923 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 3923 SELRPN: 2 atoms have been selected out of 3923 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 3923 SELRPN: 2 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 2 atoms have been selected out of 3923 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 3923 SELRPN: 2 atoms have been selected out of 3923 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 3923 SELRPN: 3 atoms have been selected out of 3923 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 3923 SELRPN: 3 atoms have been selected out of 3923 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 3923 SELRPN: 2 atoms have been selected out of 3923 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 3923 SELRPN: 3 atoms have been selected out of 3923 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 3923 SELRPN: 3 atoms have been selected out of 3923 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 3923 SELRPN: 2 atoms have been selected out of 3923 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 3923 SELRPN: 2 atoms have been selected out of 3923 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 3923 SELRPN: 6 atoms have been selected out of 3923 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 3923 SELRPN: 6 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 6 atoms have been selected out of 3923 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 3923 SELRPN: 2 atoms have been selected out of 3923 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 3923 SELRPN: 2 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 2 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 2 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 2 atoms have been selected out of 3923 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 3923 SELRPN: 2 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 2 atoms have been selected out of 3923 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 3923 SELRPN: 2 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 2 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 2 atoms have been selected out of 3923 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 3923 SELRPN: 2 atoms have been selected out of 3923 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 3923 SELRPN: 6 atoms have been selected out of 3923 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 3923 SELRPN: 6 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 6 atoms have been selected out of 3923 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 3923 SELRPN: 6 atoms have been selected out of 3923 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 3923 SELRPN: 2 atoms have been selected out of 3923 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 3923 SELRPN: 6 atoms have been selected out of 3923 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 3923 SELRPN: 6 atoms have been selected out of 3923 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 3923 SELRPN: 2 atoms have been selected out of 3923 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 3923 SELRPN: 2 atoms have been selected out of 3923 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 3923 SELRPN: 6 atoms have been selected out of 3923 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 3923 SELRPN: 6 atoms have been selected out of 3923 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 3923 SELRPN: 2 atoms have been selected out of 3923 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 3923 SELRPN: 2 atoms have been selected out of 3923 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 3923 SELRPN: 6 atoms have been selected out of 3923 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 3923 SELRPN: 2 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 2 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 2 atoms have been selected out of 3923 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 3923 SELRPN: 2 atoms have been selected out of 3923 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 3923 SELRPN: 2 atoms have been selected out of 3923 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 3923 SELRPN: 2 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 2 atoms have been selected out of 3923 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 3923 SELRPN: 2 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 2 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 2 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 2 atoms have been selected out of 3923 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 3923 SELRPN: 2 atoms have been selected out of 3923 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 3923 SELRPN: 2 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 2 atoms have been selected out of 3923 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 3923 SELRPN: 2 atoms have been selected out of 3923 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 3923 SELRPN: 2 atoms have been selected out of 3923 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 3923 SELRPN: 2 atoms have been selected out of 3923 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 3923 SELRPN: 2 atoms have been selected out of 3923 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 3923 SELRPN: 6 atoms have been selected out of 3923 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 3923 SELRPN: 6 atoms have been selected out of 3923 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 3923 SELRPN: 2 atoms have been selected out of 3923 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 3923 SELRPN: 6 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 6 atoms have been selected out of 3923 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 3923 SELRPN: 3 atoms have been selected out of 3923 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 3923 SELRPN: 3 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 6 atoms have been selected out of 3923 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 3923 SELRPN: 3 atoms have been selected out of 3923 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 3923 SELRPN: 3 atoms have been selected out of 3923 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 3923 SELRPN: 2 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 2 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 6 atoms have been selected out of 3923 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 3923 SELRPN: 2 atoms have been selected out of 3923 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 3923 SELRPN: 2 atoms have been selected out of 3923 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 3923 SELRPN: 2 atoms have been selected out of 3923 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 3923 SELRPN: 2 atoms have been selected out of 3923 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 3923 SELRPN: 2 atoms have been selected out of 3923 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 3923 SELRPN: 2 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 2 atoms have been selected out of 3923 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 3923 SELRPN: 2 atoms have been selected out of 3923 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 3923 SELRPN: 2 atoms have been selected out of 3923 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 3923 SELRPN: 2 atoms have been selected out of 3923 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 3923 SELRPN: 2 atoms have been selected out of 3923 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 3923 SELRPN: 2 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 2 atoms have been selected out of 3923 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 3923 SELRPN: 2 atoms have been selected out of 3923 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 3923 SELRPN: 2 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 2 atoms have been selected out of 3923 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 3923 SELRPN: 2 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 2 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 2 atoms have been selected out of 3923 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 3923 SELRPN: 2 atoms have been selected out of 3923 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 3923 SELRPN: 2 atoms have been selected out of 3923 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 3923 SELRPN: 2 atoms have been selected out of 3923 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 3923 SELRPN: 6 atoms have been selected out of 3923 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 3923 SELRPN: 3 atoms have been selected out of 3923 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 3923 SELRPN: 3 atoms have been selected out of 3923 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 3923 SELRPN: 2 atoms have been selected out of 3923 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 3923 SELRPN: 6 atoms have been selected out of 3923 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 3923 SELRPN: 6 atoms have been selected out of 3923 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 3923 SELRPN: 2 atoms have been selected out of 3923 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 3923 SELRPN: 2 atoms have been selected out of 3923 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 3923 SELRPN: 2 atoms have been selected out of 3923 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 3923 SELRPN: 6 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 2 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 2 atoms have been selected out of 3923 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 3923 SELRPN: 2 atoms have been selected out of 3923 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 3923 SELRPN: 6 atoms have been selected out of 3923 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 3923 SELRPN: 2 atoms have been selected out of 3923 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 3923 SELRPN: 6 atoms have been selected out of 3923 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 3923 SELRPN: 2 atoms have been selected out of 3923 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 3923 SELRPN: 2 atoms have been selected out of 3923 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 3923 SELRPN: 2 atoms have been selected out of 3923 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 3923 SELRPN: 2 atoms have been selected out of 3923 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 3923 SELRPN: 6 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 2 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 2 atoms have been selected out of 3923 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 3923 SELRPN: 2 atoms have been selected out of 3923 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 3923 SELRPN: 2 atoms have been selected out of 3923 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 3923 SELRPN: 6 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 6 atoms have been selected out of 3923 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 3923 SELRPN: 3 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 6 atoms have been selected out of 3923 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 3923 SELRPN: 3 atoms have been selected out of 3923 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 3923 SELRPN: 3 atoms have been selected out of 3923 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 3923 SELRPN: 2 atoms have been selected out of 3923 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 3923 SELRPN: 2 atoms have been selected out of 3923 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 3923 SELRPN: 6 atoms have been selected out of 3923 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 3923 SELRPN: 2 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 2 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 2 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 2 atoms have been selected out of 3923 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 3923 SELRPN: 6 atoms have been selected out of 3923 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 3923 SELRPN: 2 atoms have been selected out of 3923 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 3923 SELRPN: 2 atoms have been selected out of 3923 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 3923 SELRPN: 6 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 2 atoms have been selected out of 3923 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 3923 SELRPN: 2 atoms have been selected out of 3923 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 3923 SELRPN: 6 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 2 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 2 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 2 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 2 atoms have been selected out of 3923 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 3923 SELRPN: 6 atoms have been selected out of 3923 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 3923 SELRPN: 2 atoms have been selected out of 3923 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 3923 SELRPN: 2 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 2 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 2 atoms have been selected out of 3923 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 3923 SELRPN: 2 atoms have been selected out of 3923 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 3923 SELRPN: 2 atoms have been selected out of 3923 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 3923 SELRPN: 2 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 2 atoms have been selected out of 3923 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 3923 SELRPN: 6 atoms have been selected out of 3923 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 3923 SELRPN: 2 atoms have been selected out of 3923 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 3923 SELRPN: 6 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 2 atoms have been selected out of 3923 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 3923 SELRPN: 2 atoms have been selected out of 3923 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 3923 SELRPN: 6 atoms have been selected out of 3923 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 3923 SELRPN: 2 atoms have been selected out of 3923 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 3923 SELRPN: 6 atoms have been selected out of 3923 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 3923 SELRPN: 6 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 2 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 2 atoms have been selected out of 3923 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 3923 SELRPN: 2 atoms have been selected out of 3923 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 3923 SELRPN: 2 atoms have been selected out of 3923 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 3923 SELRPN: 6 atoms have been selected out of 3923 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 3923 SELRPN: 2 atoms have been selected out of 3923 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 3923 SELRPN: 2 atoms have been selected out of 3923 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 3923 SELRPN: 2 atoms have been selected out of 3923 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 3923 SELRPN: 6 atoms have been selected out of 3923 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 3923 SELRPN: 2 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 6 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 2 atoms have been selected out of 3923 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 3923 SELRPN: 2 atoms have been selected out of 3923 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 3923 SELRPN: 2 atoms have been selected out of 3923 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 3923 SELRPN: 2 atoms have been selected out of 3923 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 3923 SELRPN: 2 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 2 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 2 atoms have been selected out of 3923 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 3923 SELRPN: 6 atoms have been selected out of 3923 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 3923 SELRPN: 6 atoms have been selected out of 3923 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 3923 SELRPN: 6 atoms have been selected out of 3923 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 3923 SELRPN: 6 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 6 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 2 atoms have been selected out of 3923 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 3923 SELRPN: 2 atoms have been selected out of 3923 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 3923 SELRPN: 6 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 6 atoms have been selected out of 3923 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 3923 SELRPN: 3 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 3 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 6 atoms have been selected out of 3923 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 3923 SELRPN: 3 atoms have been selected out of 3923 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 3923 SELRPN: 3 atoms have been selected out of 3923 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 3923 SELRPN: 2 atoms have been selected out of 3923 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 3923 SELRPN: 6 atoms have been selected out of 3923 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 3923 SELRPN: 6 atoms have been selected out of 3923 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 3923 SELRPN: 6 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 6 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 6 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 2 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 2 atoms have been selected out of 3923 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 3923 SELRPN: 2 atoms have been selected out of 3923 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 3923 SELRPN: 2 atoms have been selected out of 3923 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 3923 SELRPN: 2 atoms have been selected out of 3923 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 3923 SELRPN: 6 atoms have been selected out of 3923 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 3923 SELRPN: 6 atoms have been selected out of 3923 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 3923 SELRPN: 2 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 2 atoms have been selected out of 3923 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 3923 SELRPN: 2 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 2 atoms have been selected out of 3923 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 3923 SELRPN: 2 atoms have been selected out of 3923 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 3923 SELRPN: 2 atoms have been selected out of 3923 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 3923 SELRPN: 6 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 6 atoms have been selected out of 3923 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 3923 SELRPN: 3 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 3 atoms have been selected out of 3923 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 3923 SELRPN: 2 atoms have been selected out of 3923 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 3923 SELRPN: 2 atoms have been selected out of 3923 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 3923 SELRPN: 6 atoms have been selected out of 3923 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 3923 SELRPN: 6 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 3 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 6 atoms have been selected out of 3923 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 3923 SELRPN: 3 atoms have been selected out of 3923 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 3923 SELRPN: 3 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 3 atoms have been selected out of 3923 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 3923 SELRPN: 6 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 6 atoms have been selected out of 3923 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 3923 SELRPN: 2 atoms have been selected out of 3923 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 3923 SELRPN: 6 atoms have been selected out of 3923 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 3923 SELRPN: 6 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 6 atoms have been selected out of 3923 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 3923 SELRPN: 3 atoms have been selected out of 3923 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 3923 SELRPN: 3 atoms have been selected out of 3923 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 3923 SELRPN: 6 atoms have been selected out of 3923 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 3923 SELRPN: 3 atoms have been selected out of 3923 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 3923 SELRPN: 3 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 6 atoms have been selected out of 3923 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 3923 SELRPN: 6 atoms have been selected out of 3923 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 3923 SELRPN: 3 atoms have been selected out of 3923 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 3923 SELRPN: 3 atoms have been selected out of 3923 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 3923 SELRPN: 6 atoms have been selected out of 3923 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 3923 SELRPN: 3 atoms have been selected out of 3923 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 3923 SELRPN: 3 atoms have been selected out of 3923 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 3923 SELRPN: 2 atoms have been selected out of 3923 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 3923 SELRPN: 2 atoms have been selected out of 3923 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 3923 SELRPN: 2 atoms have been selected out of 3923 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 3923 SELRPN: 2 atoms have been selected out of 3923 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 3923 SELRPN: 2 atoms have been selected out of 3923 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 3923 SELRPN: 2 atoms have been selected out of 3923 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 3923 SELRPN: 6 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 6 atoms have been selected out of 3923 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 3923 SELRPN: 3 atoms have been selected out of 3923 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 3923 SELRPN: 3 atoms have been selected out of 3923 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 3923 SELRPN: 2 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 6 atoms have been selected out of 3923 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 3923 SELRPN: 3 atoms have been selected out of 3923 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 3923 SELRPN: 3 atoms have been selected out of 3923 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 3923 SELRPN: 6 atoms have been selected out of 3923 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 3923 SELRPN: 2 atoms have been selected out of 3923 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 3923 SELRPN: 6 atoms have been selected out of 3923 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 3923 SELRPN: 6 atoms have been selected out of 3923 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 3923 SELRPN: 2 atoms have been selected out of 3923 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 3923 SELRPN: 6 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 2 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 6 atoms have been selected out of 3923 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 3923 SELRPN: 2 atoms have been selected out of 3923 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 3923 SELRPN: 6 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 2 atoms have been selected out of 3923 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 3923 SELRPN: 2 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 2 atoms have been selected out of 3923 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 3923 SELRPN: 2 atoms have been selected out of 3923 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 3923 SELRPN: 2 atoms have been selected out of 3923 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 3923 SELRPN: 6 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 2 atoms have been selected out of 3923 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 3923 SELRPN: 2 atoms have been selected out of 3923 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 3923 SELRPN: 2 atoms have been selected out of 3923 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 3923 SELRPN: 2 atoms have been selected out of 3923 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 3923 SELRPN: 2 atoms have been selected out of 3923 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 3923 SELRPN: 6 atoms have been selected out of 3923 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 3923 SELRPN: 2 atoms have been selected out of 3923 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 3923 SELRPN: 6 atoms have been selected out of 3923 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 3923 SELRPN: 2 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 2 atoms have been selected out of 3923 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 3923 SELRPN: 2 atoms have been selected out of 3923 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 3923 SELRPN: 2 atoms have been selected out of 3923 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 3923 SELRPN: 2 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 2 atoms have been selected out of 3923 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 3923 SELRPN: 2 atoms have been selected out of 3923 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 3923 SELRPN: 2 atoms have been selected out of 3923 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 3923 SELRPN: 2 atoms have been selected out of 3923 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 3923 SELRPN: 2 atoms have been selected out of 3923 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 3923 SELRPN: 6 atoms have been selected out of 3923 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 3923 SELRPN: 2 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 2 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 2 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 2 atoms have been selected out of 3923 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 3923 SELRPN: 2 atoms have been selected out of 3923 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 3923 SELRPN: 2 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 2 atoms have been selected out of 3923 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 3923 SELRPN: 2 atoms have been selected out of 3923 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 3923 SELRPN: 2 atoms have been selected out of 3923 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 3923 SELRPN: 6 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 3 atoms have been selected out of 3923 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 3923 SELRPN: 2 atoms have been selected out of 3923 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 3923 SELRPN: 6 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 2 atoms have been selected out of 3923 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 3923 SELRPN: 6 atoms have been selected out of 3923 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 3923 SELRPN: 2 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 6 atoms have been selected out of 3923 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 3923 SELRPN: 3 atoms have been selected out of 3923 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 3923 SELRPN: 3 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 2 atoms have been selected out of 3923 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 3923 SELRPN: 2 atoms have been selected out of 3923 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 3923 SELRPN: 6 atoms have been selected out of 3923 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 3923 SELRPN: 2 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 6 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 6 atoms have been selected out of 3923 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 3923 SELRPN: 6 atoms have been selected out of 3923 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 3923 SELRPN: 2 atoms have been selected out of 3923 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 3923 SELRPN: 6 atoms have been selected out of 3923 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 3923 SELRPN: 2 atoms have been selected out of 3923 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 3923 SELRPN: 6 atoms have been selected out of 3923 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 3923 SELRPN: 6 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 2 atoms have been selected out of 3923 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 3923 SELRPN: 6 atoms have been selected out of 3923 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 3923 SELRPN: 2 atoms have been selected out of 3923 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 3923 SELRPN: 2 atoms have been selected out of 3923 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 3923 SELRPN: 6 atoms have been selected out of 3923 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 3923 SELRPN: 2 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 6 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 2 atoms have been selected out of 3923 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 3923 SELRPN: 2 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 2 atoms have been selected out of 3923 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 3923 SELRPN: 6 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 6 atoms have been selected out of 3923 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 3923 SELRPN: 2 atoms have been selected out of 3923 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 3923 SELRPN: 6 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 6 atoms have been selected out of 3923 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 3923 SELRPN: 6 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 2 atoms have been selected out of 3923 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 3923 SELRPN: 2 atoms have been selected out of 3923 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 3923 SELRPN: 2 atoms have been selected out of 3923 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 3923 SELRPN: 2 atoms have been selected out of 3923 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 3923 SELRPN: 2 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 2 atoms have been selected out of 3923 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 3923 SELRPN: 2 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 2 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 2 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 2 atoms have been selected out of 3923 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 3923 SELRPN: 2 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 2 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 2 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 6 atoms have been selected out of 3923 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 3923 SELRPN: 6 atoms have been selected out of 3923 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 3923 SELRPN: 6 atoms have been selected out of 3923 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 3923 SELRPN: 2 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 2 atoms have been selected out of 3923 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 3923 SELRPN: 2 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 6 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 2 atoms have been selected out of 3923 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 3923 SELRPN: 2 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN> (segi " " and resi 2 and name n ) SELRPN: 1 atoms have been selected out of 3923 SELRPN> (segi " " and resi 2 and name ca ) SELRPN: 1 atoms have been selected out of 3923 SELRPN> (segi " " and resi 2 and name c ) SELRPN: 1 atoms have been selected out of 3923 force-constant= 1 -81 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 2 and name n ) SELRPN: 1 atoms have been selected out of 3923 SELRPN> (segi " " and resi 2 and name ca ) SELRPN: 1 atoms have been selected out of 3923 SELRPN> (segi " " and resi 2 and name c ) SELRPN: 1 atoms have been selected out of 3923 SELRPN> (segi " " and resi 3 and name n ) SELRPN: 1 atoms have been selected out of 3923 force-constant= 1 126 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 3 and name c ) SELRPN: 1 atoms have been selected out of 3923 SELRPN> (segi " " and resi 4 and name n ) SELRPN: 1 atoms have been selected out of 3923 SELRPN> (segi " " and resi 4 and name ca ) SELRPN: 1 atoms have been selected out of 3923 SELRPN> (segi " " and resi 4 and name c ) SELRPN: 1 atoms have been selected out of 3923 force-constant= 1 -117 25 2 DIHEDRAL>assign SELRPN> (segi " " and resi 4 and name n ) SELRPN: 1 atoms have been selected out of 3923 SELRPN> (segi " " and resi 4 and name ca ) SELRPN: 1 atoms have been selected out of 3923 SELRPN> (segi " " and resi 4 and name c ) SELRPN: 1 atoms have been selected out of 3923 SELRPN> (segi " " and resi 5 and name n ) SELRPN: 1 atoms have been selected out of 3923 force-constant= 1 142 20 2 DIHEDRAL>assign SELRPN> (segi " " and resi 4 and name c ) SELRPN: 1 atoms have been selected out of 3923 SELRPN> (segi " " and resi 5 and name n ) SELRPN: 1 atoms have been selected out of 3923 SELRPN> (segi " " and resi 5 and name ca ) SELRPN: 1 atoms have been selected out of 3923 SELRPN> (segi " " and resi 5 and name c ) SELRPN: 1 atoms have been selected out of 3923 force-constant= 1 -111 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 5 and name n ) SELRPN: 1 atoms have been selected out of 3923 SELRPN> (segi " " and resi 5 and name ca ) SELRPN: 1 atoms have been selected out of 3923 SELRPN> (segi " " and resi 5 and name c ) SELRPN: 1 atoms have been selected out of 3923 SELRPN> (segi " " and resi 6 and name n ) SELRPN: 1 atoms have been selected out of 3923 force-constant= 1 126 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 5 and name c ) SELRPN: 1 atoms have been selected out of 3923 SELRPN> (segi " " and resi 6 and name n ) SELRPN: 1 atoms have been selected out of 3923 SELRPN> (segi " " and resi 6 and name ca ) SELRPN: 1 atoms have been selected out of 3923 SELRPN> (segi " " and resi 6 and name c ) SELRPN: 1 atoms have been selected out of 3923 force-constant= 1 -92 22 2 DIHEDRAL>assign SELRPN> (segi " " and resi 6 and name n ) SELRPN: 1 atoms have been selected out of 3923 SELRPN> (segi " " and resi 6 and name ca ) SELRPN: 1 atoms have been selected out of 3923 SELRPN> (segi " " and resi 6 and name c ) SELRPN: 1 atoms have been selected out of 3923 SELRPN> (segi " " and resi 7 and name n ) SELRPN: 1 atoms have been selected out of 3923 force-constant= 1 129 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 6 and name c ) SELRPN: 1 atoms have been selected out of 3923 SELRPN> (segi " " and resi 7 and name n ) SELRPN: 1 atoms have been selected out of 3923 SELRPN> (segi " " and resi 7 and name ca ) SELRPN: 1 atoms have been selected out of 3923 SELRPN> (segi " " and resi 7 and name c ) SELRPN: 1 atoms have been selected out of 3923 force-constant= 1 -106 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 7 and name n ) SELRPN: 1 atoms have been selected out of 3923 SELRPN> (segi " " and resi 7 and name ca ) SELRPN: 1 atoms have been selected out of 3923 SELRPN> (segi " " and resi 7 and name c ) SELRPN: 1 atoms have been selected out of 3923 SELRPN> (segi " " and resi 8 and name n ) SELRPN: 1 atoms have been selected out of 3923 force-constant= 1 142 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 7 and name c ) SELRPN: 1 atoms have been selected out of 3923 SELRPN> (segi " " and resi 8 and name n ) SELRPN: 1 atoms have been selected out of 3923 SELRPN> (segi " " and resi 8 and name ca ) SELRPN: 1 atoms have been selected out of 3923 SELRPN> (segi " " and resi 8 and name c ) SELRPN: 1 atoms have been selected out of 3923 force-constant= 1 -129 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 8 and name n ) SELRPN: 1 atoms have been selected out of 3923 SELRPN> (segi " " and resi 8 and name ca ) SELRPN: 1 atoms have been selected out of 3923 SELRPN> (segi " " and resi 8 and name c ) SELRPN: 1 atoms have been selected out of 3923 SELRPN> (segi " " and resi 9 and name n ) SELRPN: 1 atoms have been selected out of 3923 force-constant= 1 133 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 8 and name c ) SELRPN: 1 atoms have been selected out of 3923 SELRPN> (segi " " and resi 9 and name n ) SELRPN: 1 atoms have been selected out of 3923 SELRPN> (segi " " and resi 9 and name ca ) SELRPN: 1 atoms have been selected out of 3923 SELRPN> (segi " " and resi 9 and name c ) SELRPN: 1 atoms have been selected out of 3923 force-constant= 1 -111 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 9 and name n ) SELRPN: 1 atoms have been selected out of 3923 SELRPN> (segi " " and resi 9 and name ca ) SELRPN: 1 atoms have been selected out of 3923 SELRPN> (segi " " and resi 9 and name c ) SELRPN: 1 atoms have been selected out of 3923 SELRPN> (segi " " and resi 10 and name n ) SELRPN: 1 atoms have been selected out of 3923 force-constant= 1 127 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 10 and name c ) SELRPN: 1 atoms have been selected out of 3923 SELRPN> (segi " " and resi 11 and name n ) SELRPN: 1 atoms have been selected out of 3923 SELRPN> (segi " " and resi 11 and name ca ) SELRPN: 1 atoms have been selected out of 3923 SELRPN> (segi " " and resi 11 and name c ) SELRPN: 1 atoms have been selected out of 3923 force-constant= 1 -131 22 2 DIHEDRAL>assign SELRPN> (segi " " and resi 11 and name n ) SELRPN: 1 atoms have been selected out of 3923 SELRPN> (segi " " and resi 11 and name ca ) SELRPN: 1 atoms have been selected out of 3923 SELRPN> (segi " " and resi 11 and name c ) SELRPN: 1 atoms have been selected out of 3923 SELRPN> (segi " " and resi 12 and name n ) SELRPN: 1 atoms have been selected out of 3923 force-constant= 1 155 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 13 and name c ) SELRPN: 1 atoms have been selected out of 3923 SELRPN> (segi " " and resi 14 and name n ) SELRPN: 1 atoms have been selected out of 3923 SELRPN> (segi " " and resi 14 and name ca ) SELRPN: 1 atoms have been selected out of 3923 SELRPN> (segi " " and resi 14 and name c ) SELRPN: 1 atoms have been selected out of 3923 force-constant= 1 -105 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 14 and name n ) SELRPN: 1 atoms have been selected out of 3923 SELRPN> (segi " " and resi 14 and name ca ) SELRPN: 1 atoms have been selected out of 3923 SELRPN> (segi " " and resi 14 and name c ) SELRPN: 1 atoms have been selected out of 3923 SELRPN> (segi " " and resi 15 and name n ) SELRPN: 1 atoms have been selected out of 3923 force-constant= 1 143 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 15 and name c ) SELRPN: 1 atoms have been selected out of 3923 SELRPN> (segi " " and resi 16 and name n ) SELRPN: 1 atoms have been selected out of 3923 SELRPN> (segi " " and resi 16 and name ca ) SELRPN: 1 atoms have been selected out of 3923 SELRPN> (segi " " and resi 16 and name c ) SELRPN: 1 atoms have been selected out of 3923 force-constant= 1 -109 24 2 DIHEDRAL>assign SELRPN> (segi " " and resi 16 and name n ) SELRPN: 1 atoms have been selected out of 3923 SELRPN> (segi " " and resi 16 and name ca ) SELRPN: 1 atoms have been selected out of 3923 SELRPN> (segi " " and resi 16 and name c ) SELRPN: 1 atoms have been selected out of 3923 SELRPN> (segi " " and resi 17 and name n ) SELRPN: 1 atoms have been selected out of 3923 force-constant= 1 125 27 2 DIHEDRAL>assign SELRPN> (segi " " and resi 17 and name n ) SELRPN: 1 atoms have been selected out of 3923 SELRPN> (segi " " and resi 17 and name ca ) SELRPN: 1 atoms have been selected out of 3923 SELRPN> (segi " " and resi 17 and name c ) SELRPN: 1 atoms have been selected out of 3923 SELRPN> (segi " " and resi 18 and name n ) SELRPN: 1 atoms have been selected out of 3923 force-constant= 1 133 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 17 and name c ) SELRPN: 1 atoms have been selected out of 3923 SELRPN> (segi " " and resi 18 and name n ) SELRPN: 1 atoms have been selected out of 3923 SELRPN> (segi " " and resi 18 and name ca ) SELRPN: 1 atoms have been selected out of 3923 SELRPN> (segi " " and resi 18 and name c ) SELRPN: 1 atoms have been selected out of 3923 force-constant= 1 -109 24 2 DIHEDRAL>assign SELRPN> (segi " " and resi 18 and name n ) SELRPN: 1 atoms have been selected out of 3923 SELRPN> (segi " " and resi 18 and name ca ) SELRPN: 1 atoms have been selected out of 3923 SELRPN> (segi " " and resi 18 and name c ) SELRPN: 1 atoms have been selected out of 3923 SELRPN> (segi " " and resi 19 and name n ) SELRPN: 1 atoms have been selected out of 3923 force-constant= 1 141 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 18 and name c ) SELRPN: 1 atoms have been selected out of 3923 SELRPN> (segi " " and resi 19 and name n ) SELRPN: 1 atoms have been selected out of 3923 SELRPN> (segi " " and resi 19 and name ca ) SELRPN: 1 atoms have been selected out of 3923 SELRPN> (segi " " and resi 19 and name c ) SELRPN: 1 atoms have been selected out of 3923 force-constant= 1 -96 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 19 and name n ) SELRPN: 1 atoms have been selected out of 3923 SELRPN> (segi " " and resi 19 and name ca ) SELRPN: 1 atoms have been selected out of 3923 SELRPN> (segi " " and resi 19 and name c ) SELRPN: 1 atoms have been selected out of 3923 SELRPN> (segi " " and resi 20 and name n ) SELRPN: 1 atoms have been selected out of 3923 force-constant= 1 133 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 19 and name c ) SELRPN: 1 atoms have been selected out of 3923 SELRPN> (segi " " and resi 20 and name n ) SELRPN: 1 atoms have been selected out of 3923 SELRPN> (segi " " and resi 20 and name ca ) SELRPN: 1 atoms have been selected out of 3923 SELRPN> (segi " " and resi 20 and name c ) SELRPN: 1 atoms have been selected out of 3923 force-constant= 1 -137 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 20 and name n ) SELRPN: 1 atoms have been selected out of 3923 SELRPN> (segi " " and resi 20 and name ca ) SELRPN: 1 atoms have been selected out of 3923 SELRPN> (segi " " and resi 20 and name c ) SELRPN: 1 atoms have been selected out of 3923 SELRPN> (segi " " and resi 21 and name n ) SELRPN: 1 atoms have been selected out of 3923 force-constant= 1 146 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 20 and name c ) SELRPN: 1 atoms have been selected out of 3923 SELRPN> (segi " " and resi 21 and name n ) SELRPN: 1 atoms have been selected out of 3923 SELRPN> (segi " " and resi 21 and name ca ) SELRPN: 1 atoms have been selected out of 3923 SELRPN> (segi " " and resi 21 and name c ) SELRPN: 1 atoms have been selected out of 3923 force-constant= 1 -105 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 21 and name n ) SELRPN: 1 atoms have been selected out of 3923 SELRPN> (segi " " and resi 21 and name ca ) SELRPN: 1 atoms have been selected out of 3923 SELRPN> (segi " " and resi 21 and name c ) SELRPN: 1 atoms have been selected out of 3923 SELRPN> (segi " " and resi 22 and name n ) SELRPN: 1 atoms have been selected out of 3923 force-constant= 1 133 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 21 and name c ) SELRPN: 1 atoms have been selected out of 3923 SELRPN> (segi " " and resi 22 and name n ) SELRPN: 1 atoms have been selected out of 3923 SELRPN> (segi " " and resi 22 and name ca ) SELRPN: 1 atoms have been selected out of 3923 SELRPN> (segi " " and resi 22 and name c ) SELRPN: 1 atoms have been selected out of 3923 force-constant= 1 -140 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 22 and name n ) SELRPN: 1 atoms have been selected out of 3923 SELRPN> (segi " " and resi 22 and name ca ) SELRPN: 1 atoms have been selected out of 3923 SELRPN> (segi " " and resi 22 and name c ) SELRPN: 1 atoms have been selected out of 3923 SELRPN> (segi " " and resi 23 and name n ) SELRPN: 1 atoms have been selected out of 3923 force-constant= 1 151 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 23 and name n ) SELRPN: 1 atoms have been selected out of 3923 SELRPN> (segi " " and resi 23 and name ca ) SELRPN: 1 atoms have been selected out of 3923 SELRPN> (segi " " and resi 23 and name c ) SELRPN: 1 atoms have been selected out of 3923 SELRPN> (segi " " and resi 24 and name n ) SELRPN: 1 atoms have been selected out of 3923 force-constant= 1 132 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 26 and name c ) SELRPN: 1 atoms have been selected out of 3923 SELRPN> (segi " " and resi 27 and name n ) SELRPN: 1 atoms have been selected out of 3923 SELRPN> (segi " " and resi 27 and name ca ) SELRPN: 1 atoms have been selected out of 3923 SELRPN> (segi " " and resi 27 and name c ) SELRPN: 1 atoms have been selected out of 3923 force-constant= 1 -109 25 2 DIHEDRAL>assign SELRPN> (segi " " and resi 27 and name n ) SELRPN: 1 atoms have been selected out of 3923 SELRPN> (segi " " and resi 27 and name ca ) SELRPN: 1 atoms have been selected out of 3923 SELRPN> (segi " " and resi 27 and name c ) SELRPN: 1 atoms have been selected out of 3923 SELRPN> (segi " " and resi 28 and name n ) SELRPN: 1 atoms have been selected out of 3923 force-constant= 1 150 35 2 DIHEDRAL>assign SELRPN> (segi " " and resi 27 and name c ) SELRPN: 1 atoms have been selected out of 3923 SELRPN> (segi " " and resi 28 and name n ) SELRPN: 1 atoms have been selected out of 3923 SELRPN> (segi " " and resi 28 and name ca ) SELRPN: 1 atoms have been selected out of 3923 SELRPN> (segi " " and resi 28 and name c ) SELRPN: 1 atoms have been selected out of 3923 force-constant= 1 -63 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 28 and name n ) SELRPN: 1 atoms have been selected out of 3923 SELRPN> (segi " " and resi 28 and name ca ) SELRPN: 1 atoms have been selected out of 3923 SELRPN> (segi " " and resi 28 and name c ) SELRPN: 1 atoms have been selected out of 3923 SELRPN> (segi " " and resi 29 and name n ) SELRPN: 1 atoms have been selected out of 3923 force-constant= 1 -33 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 28 and name c ) SELRPN: 1 atoms have been selected out of 3923 SELRPN> (segi " " and resi 29 and name n ) SELRPN: 1 atoms have been selected out of 3923 SELRPN> (segi " " and resi 29 and name ca ) SELRPN: 1 atoms have been selected out of 3923 SELRPN> (segi " " and resi 29 and name c ) SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN> (segi " " and resi 29 and name ca ) SELRPN: 1 atoms have been selected out of 3923 SELRPN> (segi " " and resi 29 and name c ) SELRPN: 1 atoms have been selected out of 3923 SELRPN> (segi " " and resi 30 and name n ) SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN> (segi " " and resi 30 and name n ) SELRPN: 1 atoms have been selected out of 3923 SELRPN> (segi " " and resi 30 and name ca ) SELRPN: 1 atoms have been selected out of 3923 SELRPN> (segi " " and resi 30 and name c ) SELRPN: 1 atoms have been selected out of 3923 force-constant= 1 -66 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 30 and name n ) SELRPN: 1 atoms have been selected out of 3923 SELRPN> (segi " " and resi 30 and name ca ) SELRPN: 1 atoms have been selected out of 3923 SELRPN> (segi " " and resi 30 and name c ) SELRPN: 1 atoms have been selected out of 3923 SELRPN> (segi " " and resi 31 and name n ) SELRPN: 1 atoms have been selected out of 3923 force-constant= 1 -35 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 30 and name c ) SELRPN: 1 atoms have been selected out of 3923 SELRPN> (segi " " and resi 31 and name n ) SELRPN: 1 atoms have been selected out of 3923 SELRPN> (segi " " and resi 31 and name ca ) SELRPN: 1 atoms have been selected out of 3923 SELRPN> (segi " " and resi 31 and name c ) SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN> (segi " " and resi 31 and name ca ) SELRPN: 1 atoms have been selected out of 3923 SELRPN> (segi " " and resi 31 and name c ) SELRPN: 1 atoms have been selected out of 3923 SELRPN> (segi " " and resi 32 and name n ) SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN> (segi " " and resi 32 and name n ) SELRPN: 1 atoms have been selected out of 3923 SELRPN> (segi " " and resi 32 and name ca ) SELRPN: 1 atoms have been selected out of 3923 SELRPN> (segi " " and resi 32 and name c ) SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN> (segi " " and resi 32 and name ca ) SELRPN: 1 atoms have been selected out of 3923 SELRPN> (segi " " and resi 32 and name c ) SELRPN: 1 atoms have been selected out of 3923 SELRPN> (segi " " and resi 33 and name n ) SELRPN: 1 atoms have been selected out of 3923 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 3923 SELRPN> (segi " " and resi 33 and name n ) SELRPN: 1 atoms have been selected out of 3923 SELRPN> (segi " " and resi 33 and name ca ) SELRPN: 1 atoms have been selected out of 3923 SELRPN> (segi " " and resi 33 and name c ) SELRPN: 1 atoms have been selected out of 3923 force-constant= 1 -69 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 33 and name n ) SELRPN: 1 atoms have been selected out of 3923 SELRPN> (segi " " and resi 33 and name ca ) SELRPN: 1 atoms have been selected out of 3923 SELRPN> (segi " " and resi 33 and name c ) SELRPN: 1 atoms have been selected out of 3923 SELRPN> (segi " " and resi 34 and name n ) SELRPN: 1 atoms have been selected out of 3923 force-constant= 1 -35 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 33 and name c ) SELRPN: 1 atoms have been selected out of 3923 SELRPN> (segi " " and resi 34 and name n ) SELRPN: 1 atoms have been selected out of 3923 SELRPN> (segi " " and resi 34 and name ca ) SELRPN: 1 atoms have been selected out of 3923 SELRPN> (segi " " and resi 34 and name c ) SELRPN: 1 atoms have been selected out of 3923 force-constant= 1 -74 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 34 and name n ) SELRPN: 1 atoms have been selected out of 3923 SELRPN> (segi " " and resi 34 and name ca ) SELRPN: 1 atoms have been selected out of 3923 SELRPN> (segi " " and resi 34 and name c ) SELRPN: 1 atoms have been selected out of 3923 SELRPN> (segi " " and resi 35 and name n ) SELRPN: 1 atoms have been selected out of 3923 force-constant= 1 -32 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 34 and name c ) SELRPN: 1 atoms have been selected out of 3923 SELRPN> (segi " " and resi 35 and name n ) SELRPN: 1 atoms have been selected out of 3923 SELRPN> (segi " " and resi 35 and name ca ) SELRPN: 1 atoms have been selected out of 3923 SELRPN> (segi " " and resi 35 and name c ) SELRPN: 1 atoms have been selected out of 3923 force-constant= 1 -67 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 35 and name n ) SELRPN: 1 atoms have been selected out of 3923 SELRPN> (segi " " and resi 35 and name ca ) SELRPN: 1 atoms have been selected out of 3923 SELRPN> (segi " " and resi 35 and name c ) SELRPN: 1 atoms have been selected out of 3923 SELRPN> (segi " " and resi 36 and name n ) SELRPN: 1 atoms have been selected out of 3923 force-constant= 1 -40 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 35 and name c ) SELRPN: 1 atoms have been selected out of 3923 SELRPN> (segi " " and resi 36 and name n ) SELRPN: 1 atoms have been selected out of 3923 SELRPN> (segi " " and resi 36 and name ca ) SELRPN: 1 atoms have been selected out of 3923 SELRPN> (segi " " and resi 36 and name c ) SELRPN: 1 atoms have been selected out of 3923 force-constant= 1 -65 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 36 and name n ) SELRPN: 1 atoms have been selected out of 3923 SELRPN> (segi " " and resi 36 and name ca ) SELRPN: 1 atoms have been selected out of 3923 SELRPN> (segi " " and resi 36 and name c ) SELRPN: 1 atoms have been selected out of 3923 SELRPN> (segi " " and resi 37 and name n ) SELRPN: 1 atoms have been selected out of 3923 force-constant= 1 -42 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 36 and name c ) SELRPN: 1 atoms have been selected out of 3923 SELRPN> (segi " " and resi 37 and name n ) SELRPN: 1 atoms have been selected out of 3923 SELRPN> (segi " " and resi 37 and name ca ) SELRPN: 1 atoms have been selected out of 3923 SELRPN> (segi " " and resi 37 and name c ) SELRPN: 1 atoms have been selected out of 3923 force-constant= 1 -65 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 37 and name n ) SELRPN: 1 atoms have been selected out of 3923 SELRPN> (segi " " and resi 37 and name ca ) SELRPN: 1 atoms have been selected out of 3923 SELRPN> (segi " " and resi 37 and name c ) SELRPN: 1 atoms have been selected out of 3923 SELRPN> (segi " " and resi 38 and name n ) SELRPN: 1 atoms have been selected out of 3923 force-constant= 1 -36 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 37 and name c ) SELRPN: 1 atoms have been selected out of 3923 SELRPN> (segi " " and resi 38 and name n ) SELRPN: 1 atoms have been selected out of 3923 SELRPN> (segi " " and resi 38 and name ca ) SELRPN: 1 atoms have been selected out of 3923 SELRPN> (segi " " and resi 38 and name c ) SELRPN: 1 atoms have been selected out of 3923 force-constant= 1 -73 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 38 and name n ) SELRPN: 1 atoms have been selected out of 3923 SELRPN> (segi " " and resi 38 and name ca ) SELRPN: 1 atoms have been selected out of 3923 SELRPN> (segi " " and resi 38 and name c ) SELRPN: 1 atoms have been selected out of 3923 SELRPN> (segi " " and resi 39 and name n ) SELRPN: 1 atoms have been selected out of 3923 force-constant= 1 -31 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 38 and name c ) SELRPN: 1 atoms have been selected out of 3923 SELRPN> (segi " " and resi 39 and name n ) SELRPN: 1 atoms have been selected out of 3923 SELRPN> (segi " " and resi 39 and name ca ) SELRPN: 1 atoms have been selected out of 3923 SELRPN> (segi " " and resi 39 and name c ) SELRPN: 1 atoms have been selected out of 3923 force-constant= 1 -98 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 39 and name n ) SELRPN: 1 atoms have been selected out of 3923 SELRPN> (segi " " and resi 39 and name ca ) SELRPN: 1 atoms have been selected out of 3923 SELRPN> (segi " " and resi 39 and name c ) SELRPN: 1 atoms have been selected out of 3923 SELRPN> (segi " " and resi 40 and name n ) SELRPN: 1 atoms have been selected out of 3923 force-constant= 1 -3 24 2 DIHEDRAL>assign SELRPN> (segi " " and resi 42 and name c ) SELRPN: 1 atoms have been selected out of 3923 SELRPN> (segi " " and resi 43 and name n ) SELRPN: 1 atoms have been selected out of 3923 SELRPN> (segi " " and resi 43 and name ca ) SELRPN: 1 atoms have been selected out of 3923 SELRPN> (segi " " and resi 43 and name c ) SELRPN: 1 atoms have been selected out of 3923 force-constant= 1 -74 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 43 and name n ) SELRPN: 1 atoms have been selected out of 3923 SELRPN> (segi " " and resi 43 and name ca ) SELRPN: 1 atoms have been selected out of 3923 SELRPN> (segi " " and resi 43 and name c ) SELRPN: 1 atoms have been selected out of 3923 SELRPN> (segi " " and resi 44 and name n ) SELRPN: 1 atoms have been selected out of 3923 force-constant= 1 -30 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 43 and name c ) SELRPN: 1 atoms have been selected out of 3923 SELRPN> (segi " " and resi 44 and name n ) SELRPN: 1 atoms have been selected out of 3923 SELRPN> (segi " " and resi 44 and name ca ) SELRPN: 1 atoms have been selected out of 3923 SELRPN> (segi " " and resi 44 and name c ) SELRPN: 1 atoms have been selected out of 3923 force-constant= 1 -79 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 44 and name n ) SELRPN: 1 atoms have been selected out of 3923 SELRPN> (segi " " and resi 44 and name ca ) SELRPN: 1 atoms have been selected out of 3923 SELRPN> (segi " " and resi 44 and name c ) SELRPN: 1 atoms have been selected out of 3923 SELRPN> (segi " " and resi 45 and name n ) SELRPN: 1 atoms have been selected out of 3923 force-constant= 1 -23 22 2 DIHEDRAL>assign SELRPN> (segi " " and resi 45 and name c ) SELRPN: 1 atoms have been selected out of 3923 SELRPN> (segi " " and resi 46 and name n ) SELRPN: 1 atoms have been selected out of 3923 SELRPN> (segi " " and resi 46 and name ca ) SELRPN: 1 atoms have been selected out of 3923 SELRPN> (segi " " and resi 46 and name c ) SELRPN: 1 atoms have been selected out of 3923 force-constant= 1 -120 23 2 DIHEDRAL>assign SELRPN> (segi " " and resi 46 and name n ) SELRPN: 1 atoms have been selected out of 3923 SELRPN> (segi " " and resi 46 and name ca ) SELRPN: 1 atoms have been selected out of 3923 SELRPN> (segi " " and resi 46 and name c ) SELRPN: 1 atoms have been selected out of 3923 SELRPN> (segi " " and resi 47 and name n ) SELRPN: 1 atoms have been selected out of 3923 force-constant= 1 133 20 2 DIHEDRAL>assign SELRPN> (segi " " and resi 46 and name c ) SELRPN: 1 atoms have been selected out of 3923 SELRPN> (segi " " and resi 47 and name n ) SELRPN: 1 atoms have been selected out of 3923 SELRPN> (segi " " and resi 47 and name ca ) SELRPN: 1 atoms have been selected out of 3923 SELRPN> (segi " " and resi 47 and name c ) SELRPN: 1 atoms have been selected out of 3923 force-constant= 1 -112 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 47 and name n ) SELRPN: 1 atoms have been selected out of 3923 SELRPN> (segi " " and resi 47 and name ca ) SELRPN: 1 atoms have been selected out of 3923 SELRPN> (segi " " and resi 47 and name c ) SELRPN: 1 atoms have been selected out of 3923 SELRPN> (segi " " and resi 48 and name n ) SELRPN: 1 atoms have been selected out of 3923 force-constant= 1 131 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 47 and name c ) SELRPN: 1 atoms have been selected out of 3923 SELRPN> (segi " " and resi 48 and name n ) SELRPN: 1 atoms have been selected out of 3923 SELRPN> (segi " " and resi 48 and name ca ) SELRPN: 1 atoms have been selected out of 3923 SELRPN> (segi " " and resi 48 and name c ) SELRPN: 1 atoms have been selected out of 3923 force-constant= 1 -108 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 48 and name n ) SELRPN: 1 atoms have been selected out of 3923 SELRPN> (segi " " and resi 48 and name ca ) SELRPN: 1 atoms have been selected out of 3923 SELRPN> (segi " " and resi 48 and name c ) SELRPN: 1 atoms have been selected out of 3923 SELRPN> (segi " " and resi 49 and name n ) SELRPN: 1 atoms have been selected out of 3923 force-constant= 1 130 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 48 and name c ) SELRPN: 1 atoms have been selected out of 3923 SELRPN> (segi " " and resi 49 and name n ) SELRPN: 1 atoms have been selected out of 3923 SELRPN> (segi " " and resi 49 and name ca ) SELRPN: 1 atoms have been selected out of 3923 SELRPN> (segi " " and resi 49 and name c ) SELRPN: 1 atoms have been selected out of 3923 force-constant= 1 -128 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 49 and name n ) SELRPN: 1 atoms have been selected out of 3923 SELRPN> (segi " " and resi 49 and name ca ) SELRPN: 1 atoms have been selected out of 3923 SELRPN> (segi " " and resi 49 and name c ) SELRPN: 1 atoms have been selected out of 3923 SELRPN> (segi " " and resi 50 and name n ) SELRPN: 1 atoms have been selected out of 3923 force-constant= 1 150 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 49 and name c ) SELRPN: 1 atoms have been selected out of 3923 SELRPN> (segi " " and resi 50 and name n ) SELRPN: 1 atoms have been selected out of 3923 SELRPN> (segi " " and resi 50 and name ca ) SELRPN: 1 atoms have been selected out of 3923 SELRPN> (segi " " and resi 50 and name c ) SELRPN: 1 atoms have been selected out of 3923 force-constant= 1 -123 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 50 and name n ) SELRPN: 1 atoms have been selected out of 3923 SELRPN> (segi " " and resi 50 and name ca ) SELRPN: 1 atoms have been selected out of 3923 SELRPN> (segi " " and resi 50 and name c ) SELRPN: 1 atoms have been selected out of 3923 SELRPN> (segi " " and resi 51 and name n ) SELRPN: 1 atoms have been selected out of 3923 force-constant= 1 121 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 50 and name c ) SELRPN: 1 atoms have been selected out of 3923 SELRPN> (segi " " and resi 51 and name n ) SELRPN: 1 atoms have been selected out of 3923 SELRPN> (segi " " and resi 51 and name ca ) SELRPN: 1 atoms have been selected out of 3923 SELRPN> (segi " " and resi 51 and name c ) SELRPN: 1 atoms have been selected out of 3923 force-constant= 1 -110 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 51 and name n ) SELRPN: 1 atoms have been selected out of 3923 SELRPN> (segi " " and resi 51 and name ca ) SELRPN: 1 atoms have been selected out of 3923 SELRPN> (segi " " and resi 51 and name c ) SELRPN: 1 atoms have been selected out of 3923 SELRPN> (segi " " and resi 52 and name n ) SELRPN: 1 atoms have been selected out of 3923 force-constant= 1 146 23 2 DIHEDRAL>assign SELRPN> (segi " " and resi 56 and name c ) SELRPN: 1 atoms have been selected out of 3923 SELRPN> (segi " " and resi 57 and name n ) SELRPN: 1 atoms have been selected out of 3923 SELRPN> (segi " " and resi 57 and name ca ) SELRPN: 1 atoms have been selected out of 3923 SELRPN> (segi " " and resi 57 and name c ) SELRPN: 1 atoms have been selected out of 3923 force-constant= 1 -70 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 57 and name n ) SELRPN: 1 atoms have been selected out of 3923 SELRPN> (segi " " and resi 57 and name ca ) SELRPN: 1 atoms have been selected out of 3923 SELRPN> (segi " " and resi 57 and name c ) SELRPN: 1 atoms have been selected out of 3923 SELRPN> (segi " " and resi 58 and name n ) SELRPN: 1 atoms have been selected out of 3923 force-constant= 1 131 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 57 and name c ) SELRPN: 1 atoms have been selected out of 3923 SELRPN> (segi " " and resi 58 and name n ) SELRPN: 1 atoms have been selected out of 3923 SELRPN> (segi " " and resi 58 and name ca ) SELRPN: 1 atoms have been selected out of 3923 SELRPN> (segi " " and resi 58 and name c ) SELRPN: 1 atoms have been selected out of 3923 force-constant= 1 -94 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 58 and name n ) SELRPN: 1 atoms have been selected out of 3923 SELRPN> (segi " " and resi 58 and name ca ) SELRPN: 1 atoms have been selected out of 3923 SELRPN> (segi " " and resi 58 and name c ) SELRPN: 1 atoms have been selected out of 3923 SELRPN> (segi " " and resi 59 and name n ) SELRPN: 1 atoms have been selected out of 3923 force-constant= 1 -31 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 59 and name c ) SELRPN: 1 atoms have been selected out of 3923 SELRPN> (segi " " and resi 60 and name n ) SELRPN: 1 atoms have been selected out of 3923 SELRPN> (segi " " and resi 60 and name ca ) SELRPN: 1 atoms have been selected out of 3923 SELRPN> (segi " " and resi 60 and name c ) SELRPN: 1 atoms have been selected out of 3923 force-constant= 1 -112 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 60 and name n ) SELRPN: 1 atoms have been selected out of 3923 SELRPN> (segi " " and resi 60 and name ca ) SELRPN: 1 atoms have been selected out of 3923 SELRPN> (segi " " and resi 60 and name c ) SELRPN: 1 atoms have been selected out of 3923 SELRPN> (segi " " and resi 61 and name n ) SELRPN: 1 atoms have been selected out of 3923 force-constant= 1 132 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 61 and name c ) SELRPN: 1 atoms have been selected out of 3923 SELRPN> (segi " " and resi 62 and name n ) SELRPN: 1 atoms have been selected out of 3923 SELRPN> (segi " " and resi 62 and name ca ) SELRPN: 1 atoms have been selected out of 3923 SELRPN> (segi " " and resi 62 and name c ) SELRPN: 1 atoms have been selected out of 3923 force-constant= 1 93 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 62 and name n ) SELRPN: 1 atoms have been selected out of 3923 SELRPN> (segi " " and resi 62 and name ca ) SELRPN: 1 atoms have been selected out of 3923 SELRPN> (segi " " and resi 62 and name c ) SELRPN: 1 atoms have been selected out of 3923 SELRPN> (segi " " and resi 63 and name n ) SELRPN: 1 atoms have been selected out of 3923 force-constant= 1 8 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 66 and name c ) SELRPN: 1 atoms have been selected out of 3923 SELRPN> (segi " " and resi 67 and name n ) SELRPN: 1 atoms have been selected out of 3923 SELRPN> (segi " " and resi 67 and name ca ) SELRPN: 1 atoms have been selected out of 3923 SELRPN> (segi " " and resi 67 and name c ) SELRPN: 1 atoms have been selected out of 3923 force-constant= 1 -105 29 2 DIHEDRAL>assign SELRPN> (segi " " and resi 67 and name n ) SELRPN: 1 atoms have been selected out of 3923 SELRPN> (segi " " and resi 67 and name ca ) SELRPN: 1 atoms have been selected out of 3923 SELRPN> (segi " " and resi 67 and name c ) SELRPN: 1 atoms have been selected out of 3923 SELRPN> (segi " " and resi 68 and name n ) SELRPN: 1 atoms have been selected out of 3923 force-constant= 1 165 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 67 and name c ) SELRPN: 1 atoms have been selected out of 3923 SELRPN> (segi " " and resi 68 and name n ) SELRPN: 1 atoms have been selected out of 3923 SELRPN> (segi " " and resi 68 and name ca ) SELRPN: 1 atoms have been selected out of 3923 SELRPN> (segi " " and resi 68 and name c ) SELRPN: 1 atoms have been selected out of 3923 force-constant= 1 -61 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 68 and name n ) SELRPN: 1 atoms have been selected out of 3923 SELRPN> (segi " " and resi 68 and name ca ) SELRPN: 1 atoms have been selected out of 3923 SELRPN> (segi " " and resi 68 and name c ) SELRPN: 1 atoms have been selected out of 3923 SELRPN> (segi " " and resi 69 and name n ) SELRPN: 1 atoms have been selected out of 3923 force-constant= 1 -36 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 68 and name c ) SELRPN: 1 atoms have been selected out of 3923 SELRPN> (segi " " and resi 69 and name n ) SELRPN: 1 atoms have been selected out of 3923 SELRPN> (segi " " and resi 69 and name ca ) SELRPN: 1 atoms have been selected out of 3923 SELRPN> (segi " " and resi 69 and name c ) SELRPN: 1 atoms have been selected out of 3923 force-constant= 1 -65 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 69 and name n ) SELRPN: 1 atoms have been selected out of 3923 SELRPN> (segi " " and resi 69 and name ca ) SELRPN: 1 atoms have been selected out of 3923 SELRPN> (segi " " and resi 69 and name c ) SELRPN: 1 atoms have been selected out of 3923 SELRPN> (segi " " and resi 70 and name n ) SELRPN: 1 atoms have been selected out of 3923 force-constant= 1 -37 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 69 and name c ) SELRPN: 1 atoms have been selected out of 3923 SELRPN> (segi " " and resi 70 and name n ) SELRPN: 1 atoms have been selected out of 3923 SELRPN> (segi " " and resi 70 and name ca ) SELRPN: 1 atoms have been selected out of 3923 SELRPN> (segi " " and resi 70 and name c ) SELRPN: 1 atoms have been selected out of 3923 force-constant= 1 -68 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 70 and name n ) SELRPN: 1 atoms have been selected out of 3923 SELRPN> (segi " " and resi 70 and name ca ) SELRPN: 1 atoms have been selected out of 3923 SELRPN> (segi " " and resi 70 and name c ) SELRPN: 1 atoms have been selected out of 3923 SELRPN> (segi " " and resi 71 and name n ) SELRPN: 1 atoms have been selected out of 3923 force-constant= 1 -29 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 70 and name c ) SELRPN: 1 atoms have been selected out of 3923 SELRPN> (segi " " and resi 71 and name n ) SELRPN: 1 atoms have been selected out of 3923 SELRPN> (segi " " and resi 71 and name ca ) SELRPN: 1 atoms have been selected out of 3923 SELRPN> (segi " " and resi 71 and name c ) SELRPN: 1 atoms have been selected out of 3923 force-constant= 1 -89 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 71 and name n ) SELRPN: 1 atoms have been selected out of 3923 SELRPN> (segi " " and resi 71 and name ca ) SELRPN: 1 atoms have been selected out of 3923 SELRPN> (segi " " and resi 71 and name c ) SELRPN: 1 atoms have been selected out of 3923 SELRPN> (segi " " and resi 72 and name n ) SELRPN: 1 atoms have been selected out of 3923 force-constant= 1 3 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 75 and name c ) SELRPN: 1 atoms have been selected out of 3923 SELRPN> (segi " " and resi 76 and name n ) SELRPN: 1 atoms have been selected out of 3923 SELRPN> (segi " " and resi 76 and name ca ) SELRPN: 1 atoms have been selected out of 3923 SELRPN> (segi " " and resi 76 and name c ) SELRPN: 1 atoms have been selected out of 3923 force-constant= 1 86 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 76 and name n ) SELRPN: 1 atoms have been selected out of 3923 SELRPN> (segi " " and resi 76 and name ca ) SELRPN: 1 atoms have been selected out of 3923 SELRPN> (segi " " and resi 76 and name c ) SELRPN: 1 atoms have been selected out of 3923 SELRPN> (segi " " and resi 77 and name n ) SELRPN: 1 atoms have been selected out of 3923 force-constant= 1 1 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 76 and name c ) SELRPN: 1 atoms have been selected out of 3923 SELRPN> (segi " " and resi 77 and name n ) SELRPN: 1 atoms have been selected out of 3923 SELRPN> (segi " " and resi 77 and name ca ) SELRPN: 1 atoms have been selected out of 3923 SELRPN> (segi " " and resi 77 and name c ) SELRPN: 1 atoms have been selected out of 3923 force-constant= 1 -90 28 2 DIHEDRAL>assign SELRPN> (segi " " and resi 77 and name n ) SELRPN: 1 atoms have been selected out of 3923 SELRPN> (segi " " and resi 77 and name ca ) SELRPN: 1 atoms have been selected out of 3923 SELRPN> (segi " " and resi 77 and name c ) SELRPN: 1 atoms have been selected out of 3923 SELRPN> (segi " " and resi 78 and name n ) SELRPN: 1 atoms have been selected out of 3923 force-constant= 1 137 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 77 and name c ) SELRPN: 1 atoms have been selected out of 3923 SELRPN> (segi " " and resi 78 and name n ) SELRPN: 1 atoms have been selected out of 3923 SELRPN> (segi " " and resi 78 and name ca ) SELRPN: 1 atoms have been selected out of 3923 SELRPN> (segi " " and resi 78 and name c ) SELRPN: 1 atoms have been selected out of 3923 force-constant= 1 -122 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 78 and name n ) SELRPN: 1 atoms have been selected out of 3923 SELRPN> (segi " " and resi 78 and name ca ) SELRPN: 1 atoms have been selected out of 3923 SELRPN> (segi " " and resi 78 and name c ) SELRPN: 1 atoms have been selected out of 3923 SELRPN> (segi " " and resi 79 and name n ) SELRPN: 1 atoms have been selected out of 3923 force-constant= 1 138 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 78 and name c ) SELRPN: 1 atoms have been selected out of 3923 SELRPN> (segi " " and resi 79 and name n ) SELRPN: 1 atoms have been selected out of 3923 SELRPN> (segi " " and resi 79 and name ca ) SELRPN: 1 atoms have been selected out of 3923 SELRPN> (segi " " and resi 79 and name c ) SELRPN: 1 atoms have been selected out of 3923 force-constant= 1 -114 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 79 and name n ) SELRPN: 1 atoms have been selected out of 3923 SELRPN> (segi " " and resi 79 and name ca ) SELRPN: 1 atoms have been selected out of 3923 SELRPN> (segi " " and resi 79 and name c ) SELRPN: 1 atoms have been selected out of 3923 SELRPN> (segi " " and resi 80 and name n ) SELRPN: 1 atoms have been selected out of 3923 force-constant= 1 125 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 79 and name c ) SELRPN: 1 atoms have been selected out of 3923 SELRPN> (segi " " and resi 80 and name n ) SELRPN: 1 atoms have been selected out of 3923 SELRPN> (segi " " and resi 80 and name ca ) SELRPN: 1 atoms have been selected out of 3923 SELRPN> (segi " " and resi 80 and name c ) SELRPN: 1 atoms have been selected out of 3923 force-constant= 1 -112 20 2 DIHEDRAL>assign SELRPN> (segi " " and resi 80 and name n ) SELRPN: 1 atoms have been selected out of 3923 SELRPN> (segi " " and resi 80 and name ca ) SELRPN: 1 atoms have been selected out of 3923 SELRPN> (segi " " and resi 80 and name c ) SELRPN: 1 atoms have been selected out of 3923 SELRPN> (segi " " and resi 81 and name n ) SELRPN: 1 atoms have been selected out of 3923 force-constant= 1 132 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 80 and name c ) SELRPN: 1 atoms have been selected out of 3923 SELRPN> (segi " " and resi 81 and name n ) SELRPN: 1 atoms have been selected out of 3923 SELRPN> (segi " " and resi 81 and name ca ) SELRPN: 1 atoms have been selected out of 3923 SELRPN> (segi " " and resi 81 and name c ) SELRPN: 1 atoms have been selected out of 3923 force-constant= 1 -112 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 81 and name n ) SELRPN: 1 atoms have been selected out of 3923 SELRPN> (segi " " and resi 81 and name ca ) SELRPN: 1 atoms have been selected out of 3923 SELRPN> (segi " " and resi 81 and name c ) SELRPN: 1 atoms have been selected out of 3923 SELRPN> (segi " " and resi 82 and name n ) SELRPN: 1 atoms have been selected out of 3923 force-constant= 1 132 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 81 and name c ) SELRPN: 1 atoms have been selected out of 3923 SELRPN> (segi " " and resi 82 and name n ) SELRPN: 1 atoms have been selected out of 3923 SELRPN> (segi " " and resi 82 and name ca ) SELRPN: 1 atoms have been selected out of 3923 SELRPN> (segi " " and resi 82 and name c ) SELRPN: 1 atoms have been selected out of 3923 force-constant= 1 -133 28 2 DIHEDRAL>assign SELRPN> (segi " " and resi 82 and name n ) SELRPN: 1 atoms have been selected out of 3923 SELRPN> (segi " " and resi 82 and name ca ) SELRPN: 1 atoms have been selected out of 3923 SELRPN> (segi " " and resi 82 and name c ) SELRPN: 1 atoms have been selected out of 3923 SELRPN> (segi " " and resi 83 and name n ) SELRPN: 1 atoms have been selected out of 3923 force-constant= 1 148 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 82 and name c ) SELRPN: 1 atoms have been selected out of 3923 SELRPN> (segi " " and resi 83 and name n ) SELRPN: 1 atoms have been selected out of 3923 SELRPN> (segi " " and resi 83 and name ca ) SELRPN: 1 atoms have been selected out of 3923 SELRPN> (segi " " and resi 83 and name c ) SELRPN: 1 atoms have been selected out of 3923 force-constant= 1 -92 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 83 and name n ) SELRPN: 1 atoms have been selected out of 3923 SELRPN> (segi " " and resi 83 and name ca ) SELRPN: 1 atoms have been selected out of 3923 SELRPN> (segi " " and resi 83 and name c ) SELRPN: 1 atoms have been selected out of 3923 SELRPN> (segi " " and resi 84 and name n ) SELRPN: 1 atoms have been selected out of 3923 force-constant= 1 126 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 84 and name c ) SELRPN: 1 atoms have been selected out of 3923 SELRPN> (segi " " and resi 85 and name n ) SELRPN: 1 atoms have been selected out of 3923 SELRPN> (segi " " and resi 85 and name ca ) SELRPN: 1 atoms have been selected out of 3923 SELRPN> (segi " " and resi 85 and name c ) SELRPN: 1 atoms have been selected out of 3923 force-constant= 1 -78 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 85 and name n ) SELRPN: 1 atoms have been selected out of 3923 SELRPN> (segi " " and resi 85 and name ca ) SELRPN: 1 atoms have been selected out of 3923 SELRPN> (segi " " and resi 85 and name c ) SELRPN: 1 atoms have been selected out of 3923 SELRPN> (segi " " and resi 86 and name n ) SELRPN: 1 atoms have been selected out of 3923 force-constant= 1 -9 22 2 DIHEDRAL>assign SELRPN> (segi " " and resi 85 and name c ) SELRPN: 1 atoms have been selected out of 3923 SELRPN> (segi " " and resi 86 and name n ) SELRPN: 1 atoms have been selected out of 3923 SELRPN> (segi " " and resi 86 and name ca ) SELRPN: 1 atoms have been selected out of 3923 SELRPN> (segi " " and resi 86 and name c ) SELRPN: 1 atoms have been selected out of 3923 force-constant= 1 -98 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 86 and name n ) SELRPN: 1 atoms have been selected out of 3923 SELRPN> (segi " " and resi 86 and name ca ) SELRPN: 1 atoms have been selected out of 3923 SELRPN> (segi " " and resi 86 and name c ) SELRPN: 1 atoms have been selected out of 3923 SELRPN> (segi " " and resi 87 and name n ) SELRPN: 1 atoms have been selected out of 3923 force-constant= 1 6 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 87 and name c ) SELRPN: 1 atoms have been selected out of 3923 SELRPN> (segi " " and resi 88 and name n ) SELRPN: 1 atoms have been selected out of 3923 SELRPN> (segi " " and resi 88 and name ca ) SELRPN: 1 atoms have been selected out of 3923 SELRPN> (segi " " and resi 88 and name c ) SELRPN: 1 atoms have been selected out of 3923 force-constant= 1 -82 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 88 and name n ) SELRPN: 1 atoms have been selected out of 3923 SELRPN> (segi " " and resi 88 and name ca ) SELRPN: 1 atoms have been selected out of 3923 SELRPN> (segi " " and resi 88 and name c ) SELRPN: 1 atoms have been selected out of 3923 SELRPN> (segi " " and resi 89 and name n ) SELRPN: 1 atoms have been selected out of 3923 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 $ACCEPT set to 0.000000E+00 (real) X-PLOR> X-PLOR> ! since we do not use SHAKe, increase the water bond angle energy constant X-PLOR> parameter PARRDR> angle (resn tip3) (resn tip3) (resn tip3) 500 TOKEN SELRPN: 2538 atoms have been selected out of 3923 SELRPN: 2538 atoms have been selected out of 3923 SELRPN: 2538 atoms have been selected out of 3923 PARRDR> end X-PLOR> X-PLOR> ! reduce improper and angle force constant for some atoms X-PLOR> evaluate ($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 3923 SELRPN: 1385 atoms have been selected out of 3923 SELRPN: 1385 atoms have been selected out of 3923 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 3923 atoms have been selected out of 3923 SELRPN: 3923 atoms have been selected out of 3923 SELRPN: 3923 atoms have been selected out of 3923 SELRPN: 3923 atoms have been selected out of 3923 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 3923 X-PLOR> minimize powell nstep=40 drop=100 end POWELL: number of degrees of freedom= 7614 NBONDS: generating intra-molecular exclusion list with mode= 5 MAKINB: mode 5 found 10290 exclusions, 3543 interactions(1-4) and 6747 GB exclusions NBONDS: found 374451 intra-atom interactions --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-7339.415 grad(E)=14.884 E(BOND)=104.956 E(ANGL)=147.892 | | E(DIHE)=643.423 E(IMPR)=10.420 E(VDW )=924.558 E(ELEC)=-9198.862 | | E(HARM)=0.000 E(CDIH)=1.996 E(NCS )=0.000 E(NOE )=26.202 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.0001 ----------------------- | Etotal =-7423.836 grad(E)=13.488 E(BOND)=111.442 E(ANGL)=156.980 | | E(DIHE)=643.423 E(IMPR)=10.420 E(VDW )=916.503 E(ELEC)=-9290.801 | | E(HARM)=0.000 E(CDIH)=1.996 E(NCS )=0.000 E(NOE )=26.202 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 3 ------ stepsize= 0.0002 ----------------------- | Etotal =-7500.440 grad(E)=13.395 E(BOND)=172.830 E(ANGL)=241.363 | | E(DIHE)=643.423 E(IMPR)=10.420 E(VDW )=899.388 E(ELEC)=-9496.062 | | E(HARM)=0.000 E(CDIH)=1.996 E(NCS )=0.000 E(NOE )=26.202 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0003 ----------------------- | Etotal =-7622.027 grad(E)=12.474 E(BOND)=266.206 E(ANGL)=185.018 | | E(DIHE)=643.423 E(IMPR)=10.420 E(VDW )=884.273 E(ELEC)=-9639.564 | | E(HARM)=0.000 E(CDIH)=1.996 E(NCS )=0.000 E(NOE )=26.202 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0004 ----------------------- | Etotal =-7669.641 grad(E)=12.766 E(BOND)=426.353 E(ANGL)=153.802 | | E(DIHE)=643.423 E(IMPR)=10.420 E(VDW )=868.903 E(ELEC)=-9800.739 | | E(HARM)=0.000 E(CDIH)=1.996 E(NCS )=0.000 E(NOE )=26.202 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= 0.0007 ----------------------- | Etotal =-7838.441 grad(E)=12.440 E(BOND)=454.347 E(ANGL)=155.709 | | E(DIHE)=643.423 E(IMPR)=10.420 E(VDW )=873.407 E(ELEC)=-10003.945 | | E(HARM)=0.000 E(CDIH)=1.996 E(NCS )=0.000 E(NOE )=26.202 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0013 ----------------------- | Etotal =-7953.372 grad(E)=13.931 E(BOND)=686.470 E(ANGL)=172.831 | | E(DIHE)=643.423 E(IMPR)=10.420 E(VDW )=893.057 E(ELEC)=-10387.771 | | E(HARM)=0.000 E(CDIH)=1.996 E(NCS )=0.000 E(NOE )=26.202 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= 0.0010 ----------------------- | Etotal =-8222.816 grad(E)=16.026 E(BOND)=567.544 E(ANGL)=216.359 | | E(DIHE)=643.423 E(IMPR)=10.420 E(VDW )=938.794 E(ELEC)=-10627.554 | | E(HARM)=0.000 E(CDIH)=1.996 E(NCS )=0.000 E(NOE )=26.202 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= -0.0001 ----------------------- | Etotal =-8223.700 grad(E)=15.635 E(BOND)=568.228 E(ANGL)=206.017 | | E(DIHE)=643.423 E(IMPR)=10.420 E(VDW )=935.038 E(ELEC)=-10615.023 | | E(HARM)=0.000 E(CDIH)=1.996 E(NCS )=0.000 E(NOE )=26.202 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 10 ------ stepsize= 0.0005 ----------------------- | Etotal =-8468.479 grad(E)=14.782 E(BOND)=563.666 E(ANGL)=222.866 | | E(DIHE)=643.423 E(IMPR)=10.420 E(VDW )=980.895 E(ELEC)=-10917.947 | | E(HARM)=0.000 E(CDIH)=1.996 E(NCS )=0.000 E(NOE )=26.202 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= -0.0001 ----------------------- | Etotal =-8479.025 grad(E)=13.897 E(BOND)=549.155 E(ANGL)=190.033 | | E(DIHE)=643.423 E(IMPR)=10.420 E(VDW )=970.272 E(ELEC)=-10870.525 | | E(HARM)=0.000 E(CDIH)=1.996 E(NCS )=0.000 E(NOE )=26.202 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= 0.0004 ----------------------- | Etotal =-8592.165 grad(E)=12.683 E(BOND)=384.038 E(ANGL)=174.967 | | E(DIHE)=643.423 E(IMPR)=10.420 E(VDW )=963.661 E(ELEC)=-10796.872 | | E(HARM)=0.000 E(CDIH)=1.996 E(NCS )=0.000 E(NOE )=26.202 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= 0.0000 ----------------------- | Etotal =-8592.838 grad(E)=12.517 E(BOND)=392.453 E(ANGL)=170.780 | | E(DIHE)=643.423 E(IMPR)=10.420 E(VDW )=964.045 E(ELEC)=-10802.156 | | E(HARM)=0.000 E(CDIH)=1.996 E(NCS )=0.000 E(NOE )=26.202 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= 0.0004 ----------------------- | Etotal =-8646.984 grad(E)=12.058 E(BOND)=323.956 E(ANGL)=156.866 | | E(DIHE)=643.423 E(IMPR)=10.420 E(VDW )=960.714 E(ELEC)=-10770.560 | | E(HARM)=0.000 E(CDIH)=1.996 E(NCS )=0.000 E(NOE )=26.202 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 15 ------ stepsize= 0.0002 ----------------------- | Etotal =-8656.926 grad(E)=12.302 E(BOND)=292.555 E(ANGL)=159.705 | | E(DIHE)=643.423 E(IMPR)=10.420 E(VDW )=958.819 E(ELEC)=-10750.045 | | E(HARM)=0.000 E(CDIH)=1.996 E(NCS )=0.000 E(NOE )=26.202 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 16 ------ stepsize= 0.0006 ----------------------- | Etotal =-8695.989 grad(E)=12.505 E(BOND)=247.270 E(ANGL)=211.353 | | E(DIHE)=643.423 E(IMPR)=10.420 E(VDW )=948.829 E(ELEC)=-10785.481 | | E(HARM)=0.000 E(CDIH)=1.996 E(NCS )=0.000 E(NOE )=26.202 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 17 ------ stepsize= -0.0001 ----------------------- | Etotal =-8696.957 grad(E)=12.307 E(BOND)=252.287 E(ANGL)=199.370 | | E(DIHE)=643.423 E(IMPR)=10.420 E(VDW )=950.050 E(ELEC)=-10780.705 | | E(HARM)=0.000 E(CDIH)=1.996 E(NCS )=0.000 E(NOE )=26.202 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 18 ------ stepsize= 0.0005 ----------------------- | Etotal =-8761.336 grad(E)=12.162 E(BOND)=218.501 E(ANGL)=193.557 | | E(DIHE)=643.423 E(IMPR)=10.420 E(VDW )=944.227 E(ELEC)=-10799.661 | | E(HARM)=0.000 E(CDIH)=1.996 E(NCS )=0.000 E(NOE )=26.202 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 374524 intra-atom interactions --------------- cycle= 19 ------ stepsize= 0.0010 ----------------------- | Etotal =-8815.383 grad(E)=12.849 E(BOND)=212.700 E(ANGL)=188.649 | | E(DIHE)=643.423 E(IMPR)=10.420 E(VDW )=939.285 E(ELEC)=-10838.057 | | E(HARM)=0.000 E(CDIH)=1.996 E(NCS )=0.000 E(NOE )=26.202 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 20 ------ stepsize= 0.0008 ----------------------- | Etotal =-8966.858 grad(E)=12.803 E(BOND)=291.540 E(ANGL)=168.268 | | E(DIHE)=643.423 E(IMPR)=10.420 E(VDW )=915.976 E(ELEC)=-11024.682 | | E(HARM)=0.000 E(CDIH)=1.996 E(NCS )=0.000 E(NOE )=26.202 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 21 ------ stepsize= 0.0003 ----------------------- | Etotal =-8979.859 grad(E)=13.419 E(BOND)=345.969 E(ANGL)=179.426 | | E(DIHE)=643.423 E(IMPR)=10.420 E(VDW )=911.603 E(ELEC)=-11098.898 | | E(HARM)=0.000 E(CDIH)=1.996 E(NCS )=0.000 E(NOE )=26.202 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 22 ------ stepsize= 0.0007 ----------------------- | Etotal =-8940.123 grad(E)=15.490 E(BOND)=681.153 E(ANGL)=251.213 | | E(DIHE)=643.423 E(IMPR)=10.420 E(VDW )=889.107 E(ELEC)=-11443.637 | | E(HARM)=0.000 E(CDIH)=1.996 E(NCS )=0.000 E(NOE )=26.202 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 23 ------ stepsize= 0.0003 ----------------------- | Etotal =-9054.646 grad(E)=12.120 E(BOND)=459.183 E(ANGL)=160.385 | | E(DIHE)=643.423 E(IMPR)=10.420 E(VDW )=898.178 E(ELEC)=-11254.432 | | E(HARM)=0.000 E(CDIH)=1.996 E(NCS )=0.000 E(NOE )=26.202 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 24 ------ stepsize= 0.0003 ----------------------- | Etotal =-9082.535 grad(E)=11.981 E(BOND)=420.132 E(ANGL)=158.621 | | E(DIHE)=643.423 E(IMPR)=10.420 E(VDW )=896.248 E(ELEC)=-11239.577 | | E(HARM)=0.000 E(CDIH)=1.996 E(NCS )=0.000 E(NOE )=26.202 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 25 ------ stepsize= 0.0008 ----------------------- | Etotal =-9114.046 grad(E)=12.347 E(BOND)=351.483 E(ANGL)=161.453 | | E(DIHE)=643.423 E(IMPR)=10.420 E(VDW )=892.036 E(ELEC)=-11201.059 | | E(HARM)=0.000 E(CDIH)=1.996 E(NCS )=0.000 E(NOE )=26.202 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 26 ------ stepsize= 0.0006 ----------------------- | Etotal =-9147.677 grad(E)=13.055 E(BOND)=319.305 E(ANGL)=206.813 | | E(DIHE)=643.423 E(IMPR)=10.420 E(VDW )=901.133 E(ELEC)=-11256.969 | | E(HARM)=0.000 E(CDIH)=1.996 E(NCS )=0.000 E(NOE )=26.202 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 27 ------ stepsize= -0.0002 ----------------------- | Etotal =-9156.171 grad(E)=12.317 E(BOND)=325.348 E(ANGL)=178.603 | | E(DIHE)=643.423 E(IMPR)=10.420 E(VDW )=897.778 E(ELEC)=-11239.941 | | E(HARM)=0.000 E(CDIH)=1.996 E(NCS )=0.000 E(NOE )=26.202 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 28 ------ stepsize= 0.0004 ----------------------- | Etotal =-9202.709 grad(E)=12.349 E(BOND)=313.195 E(ANGL)=189.358 | | E(DIHE)=643.423 E(IMPR)=10.420 E(VDW )=911.206 E(ELEC)=-11298.509 | | E(HARM)=0.000 E(CDIH)=1.996 E(NCS )=0.000 E(NOE )=26.202 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 29 ------ stepsize= 0.0003 ----------------------- | Etotal =-9211.020 grad(E)=12.720 E(BOND)=319.837 E(ANGL)=202.910 | | E(DIHE)=643.423 E(IMPR)=10.420 E(VDW )=922.828 E(ELEC)=-11338.636 | | E(HARM)=0.000 E(CDIH)=1.996 E(NCS )=0.000 E(NOE )=26.202 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 30 ------ stepsize= 0.0004 ----------------------- | Etotal =-9253.375 grad(E)=12.343 E(BOND)=292.824 E(ANGL)=165.947 | | E(DIHE)=643.423 E(IMPR)=10.420 E(VDW )=933.252 E(ELEC)=-11327.439 | | E(HARM)=0.000 E(CDIH)=1.996 E(NCS )=0.000 E(NOE )=26.202 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 31 ------ stepsize= -0.0001 ----------------------- | Etotal =-9255.240 grad(E)=12.111 E(BOND)=295.880 E(ANGL)=164.896 | | E(DIHE)=643.423 E(IMPR)=10.420 E(VDW )=931.287 E(ELEC)=-11329.343 | | E(HARM)=0.000 E(CDIH)=1.996 E(NCS )=0.000 E(NOE )=26.202 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 32 ------ stepsize= 0.0003 ----------------------- | Etotal =-9287.214 grad(E)=11.972 E(BOND)=302.296 E(ANGL)=161.676 | | E(DIHE)=643.423 E(IMPR)=10.420 E(VDW )=934.811 E(ELEC)=-11368.038 | | E(HARM)=0.000 E(CDIH)=1.996 E(NCS )=0.000 E(NOE )=26.202 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 33 ------ stepsize= 0.0013 ----------------------- | Etotal =-9338.015 grad(E)=12.613 E(BOND)=373.247 E(ANGL)=177.462 | | E(DIHE)=643.423 E(IMPR)=10.420 E(VDW )=954.372 E(ELEC)=-11525.138 | | E(HARM)=0.000 E(CDIH)=1.996 E(NCS )=0.000 E(NOE )=26.202 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 374892 intra-atom interactions --------------- cycle= 34 ------ stepsize= 0.0008 ----------------------- | Etotal =-9376.376 grad(E)=13.395 E(BOND)=489.704 E(ANGL)=195.916 | | E(DIHE)=643.423 E(IMPR)=10.420 E(VDW )=978.775 E(ELEC)=-11722.812 | | E(HARM)=0.000 E(CDIH)=1.996 E(NCS )=0.000 E(NOE )=26.202 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 35 ------ stepsize= -0.0003 ----------------------- | Etotal =-9393.124 grad(E)=12.400 E(BOND)=434.561 E(ANGL)=172.995 | | E(DIHE)=643.423 E(IMPR)=10.420 E(VDW )=967.580 E(ELEC)=-11650.301 | | E(HARM)=0.000 E(CDIH)=1.996 E(NCS )=0.000 E(NOE )=26.202 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 36 ------ stepsize= 0.0005 ----------------------- | Etotal =-9465.880 grad(E)=12.009 E(BOND)=370.944 E(ANGL)=161.306 | | E(DIHE)=643.423 E(IMPR)=10.420 E(VDW )=983.143 E(ELEC)=-11663.313 | | E(HARM)=0.000 E(CDIH)=1.996 E(NCS )=0.000 E(NOE )=26.202 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 37 ------ stepsize= 0.0005 ----------------------- | Etotal =-9490.363 grad(E)=12.348 E(BOND)=339.384 E(ANGL)=161.590 | | E(DIHE)=643.423 E(IMPR)=10.420 E(VDW )=1002.270 E(ELEC)=-11675.647 | | E(HARM)=0.000 E(CDIH)=1.996 E(NCS )=0.000 E(NOE )=26.202 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 38 ------ stepsize= 0.0010 ----------------------- | Etotal =-9393.544 grad(E)=16.113 E(BOND)=389.998 E(ANGL)=336.788 | | E(DIHE)=643.423 E(IMPR)=10.420 E(VDW )=1049.565 E(ELEC)=-11851.936 | | E(HARM)=0.000 E(CDIH)=1.996 E(NCS )=0.000 E(NOE )=26.202 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 39 ------ stepsize= 0.0004 ----------------------- | Etotal =-9523.865 grad(E)=12.099 E(BOND)=339.257 E(ANGL)=176.719 | | E(DIHE)=643.423 E(IMPR)=10.420 E(VDW )=1016.555 E(ELEC)=-11738.436 | | E(HARM)=0.000 E(CDIH)=1.996 E(NCS )=0.000 E(NOE )=26.202 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 40 ------ stepsize= 0.0004 ----------------------- | Etotal =-9552.666 grad(E)=11.904 E(BOND)=314.995 E(ANGL)=175.120 | | E(DIHE)=643.423 E(IMPR)=10.420 E(VDW )=1018.919 E(ELEC)=-11743.741 | | E(HARM)=0.000 E(CDIH)=1.996 E(NCS )=0.000 E(NOE )=26.202 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- 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 3923 X-PLOR> vector do (refx=x) (all) SELRPN: 3923 atoms have been selected out of 3923 X-PLOR> vector do (refy=y) (all) SELRPN: 3923 atoms have been selected out of 3923 X-PLOR> vector do (refz=z) (all) SELRPN: 3923 atoms have been selected out of 3923 X-PLOR> restraints harmonic HARMonic> exponent = 2 HARMonic> end X-PLOR> vector do (harmonic = 0) (all) SELRPN: 3923 atoms have been selected out of 3923 X-PLOR> vector do (harmonic = 10) (not name h*) SELRPN: 1541 atoms have been selected out of 3923 X-PLOR> vector do (harmonic = 20.0)(resname ANI and name OO) SELRPN: 0 atoms have been selected out of 3923 X-PLOR> vector do (harmonic = 0.0) (resname ANI and name Z ) SELRPN: 0 atoms have been selected out of 3923 X-PLOR> vector do (harmonic = 0.0) (resname ANI and name X ) SELRPN: 0 atoms have been selected out of 3923 X-PLOR> vector do (harmonic = 0.0) (resname ANI and name Y ) SELRPN: 0 atoms have been selected out of 3923 X-PLOR> X-PLOR> constraints CONS> interaction (not resname ANI) (not resname ANI) SELRPN: 3923 atoms have been selected out of 3923 SELRPN: 3923 atoms have been selected out of 3923 CONS> interaction ( resname ANI) ( resname ANI) SELRPN: 0 atoms have been selected out of 3923 SELRPN: 0 atoms have been selected out of 3923 CONS> end X-PLOR> X-PLOR> minimize powell nstep=40 drop=10 end POWELL: number of degrees of freedom= 11769 NBONDS: generating intra-molecular exclusion list with mode= 5 MAKINB: mode 5 found 10290 exclusions, 3543 interactions(1-4) and 6747 GB exclusions NBONDS: found 375004 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 =-9552.666 grad(E)=11.904 E(BOND)=314.995 E(ANGL)=175.120 | | E(DIHE)=643.423 E(IMPR)=10.420 E(VDW )=1018.919 E(ELEC)=-11743.741 | | E(HARM)=0.000 E(CDIH)=1.996 E(NCS )=0.000 E(NOE )=26.202 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.0000 ----------------------- | Etotal =-9535.166 grad(E)=11.613 E(BOND)=308.190 E(ANGL)=173.838 | | E(DIHE)=643.360 E(IMPR)=39.663 E(VDW )=1015.795 E(ELEC)=-11744.094 | | E(HARM)=0.001 E(CDIH)=1.957 E(NCS )=0.000 E(NOE )=26.124 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 3 ------ stepsize= 0.0000 ----------------------- | Etotal =-9553.874 grad(E)=11.867 E(BOND)=314.289 E(ANGL)=174.988 | | E(DIHE)=643.416 E(IMPR)=10.422 E(VDW )=1018.601 E(ELEC)=-11743.777 | | E(HARM)=0.000 E(CDIH)=1.992 E(NCS )=0.000 E(NOE )=26.194 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0000 ----------------------- | Etotal =-9529.988 grad(E)=11.773 E(BOND)=311.208 E(ANGL)=174.410 | | E(DIHE)=643.388 E(IMPR)=39.611 E(VDW )=1017.196 E(ELEC)=-11743.935 | | E(HARM)=0.000 E(CDIH)=1.975 E(NCS )=0.000 E(NOE )=26.159 | | 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= 5 ------ stepsize= 0.0000 ----------------------- | Etotal =-9554.117 grad(E)=11.859 E(BOND)=314.147 E(ANGL)=174.962 | | E(DIHE)=643.415 E(IMPR)=10.423 E(VDW )=1018.537 E(ELEC)=-11743.784 | | E(HARM)=0.000 E(CDIH)=1.992 E(NCS )=0.000 E(NOE )=26.192 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= 0.0000 ----------------------- | Etotal =-9527.491 grad(E)=11.850 E(BOND)=312.670 E(ANGL)=174.685 | | E(DIHE)=643.402 E(IMPR)=39.586 E(VDW )=1017.866 E(ELEC)=-11743.860 | | E(HARM)=0.000 E(CDIH)=1.983 E(NCS )=0.000 E(NOE )=26.176 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0000 ----------------------- | Etotal =-9554.172 grad(E)=11.857 E(BOND)=314.114 E(ANGL)=174.956 | | E(DIHE)=643.415 E(IMPR)=10.423 E(VDW )=1018.522 E(ELEC)=-11743.785 | | E(HARM)=0.000 E(CDIH)=1.991 E(NCS )=0.000 E(NOE )=26.192 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= 0.0000 ----------------------- | Etotal =-9526.264 grad(E)=11.888 E(BOND)=313.390 E(ANGL)=174.820 | | E(DIHE)=643.408 E(IMPR)=39.574 E(VDW )=1018.194 E(ELEC)=-11743.822 | | E(HARM)=0.000 E(CDIH)=1.987 E(NCS )=0.000 E(NOE )=26.184 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= 0.0000 ----------------------- | Etotal =-9554.185 grad(E)=11.857 E(BOND)=314.107 E(ANGL)=174.954 | | E(DIHE)=643.415 E(IMPR)=10.423 E(VDW )=1018.519 E(ELEC)=-11743.786 | | E(HARM)=0.000 E(CDIH)=1.991 E(NCS )=0.000 E(NOE )=26.192 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 10 ------ stepsize= 0.0000 ----------------------- | Etotal =-9525.655 grad(E)=11.907 E(BOND)=313.748 E(ANGL)=174.887 | | E(DIHE)=643.411 E(IMPR)=39.568 E(VDW )=1018.356 E(ELEC)=-11743.804 | | E(HARM)=0.000 E(CDIH)=1.989 E(NCS )=0.000 E(NOE )=26.188 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= 0.0000 ----------------------- | Etotal =-9554.189 grad(E)=11.857 E(BOND)=314.105 E(ANGL)=174.954 | | E(DIHE)=643.415 E(IMPR)=10.423 E(VDW )=1018.518 E(ELEC)=-11743.786 | | E(HARM)=0.000 E(CDIH)=1.991 E(NCS )=0.000 E(NOE )=26.192 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= 0.0000 ----------------------- | Etotal =-9525.352 grad(E)=11.916 E(BOND)=313.926 E(ANGL)=174.921 | | E(DIHE)=643.413 E(IMPR)=39.565 E(VDW )=1018.437 E(ELEC)=-11743.795 | | E(HARM)=0.000 E(CDIH)=1.990 E(NCS )=0.000 E(NOE )=26.190 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= 0.0000 ----------------------- | Etotal =-9554.190 grad(E)=11.857 E(BOND)=314.104 E(ANGL)=174.954 | | E(DIHE)=643.415 E(IMPR)=10.423 E(VDW )=1018.518 E(ELEC)=-11743.786 | | E(HARM)=0.000 E(CDIH)=1.991 E(NCS )=0.000 E(NOE )=26.192 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= 0.0000 ----------------------- | Etotal =-9554.342 grad(E)=11.852 E(BOND)=314.015 E(ANGL)=174.937 | | E(DIHE)=643.414 E(IMPR)=10.423 E(VDW )=1018.477 E(ELEC)=-11743.790 | | E(HARM)=0.000 E(CDIH)=1.991 E(NCS )=0.000 E(NOE )=26.191 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 15 ------ stepsize= 0.0000 ----------------------- | Etotal =-9525.277 grad(E)=11.918 E(BOND)=313.971 E(ANGL)=174.929 | | E(DIHE)=643.414 E(IMPR)=39.565 E(VDW )=1018.457 E(ELEC)=-11743.793 | | E(HARM)=0.000 E(CDIH)=1.991 E(NCS )=0.000 E(NOE )=26.190 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 16 ------ stepsize= 0.0000 ----------------------- | Etotal =-9554.342 grad(E)=11.852 E(BOND)=314.015 E(ANGL)=174.937 | | E(DIHE)=643.414 E(IMPR)=10.423 E(VDW )=1018.477 E(ELEC)=-11743.790 | | E(HARM)=0.000 E(CDIH)=1.991 E(NCS )=0.000 E(NOE )=26.191 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 17 ------ stepsize= 0.0000 ----------------------- | Etotal =-9525.239 grad(E)=11.919 E(BOND)=313.993 E(ANGL)=174.933 | | E(DIHE)=643.414 E(IMPR)=39.564 E(VDW )=1018.467 E(ELEC)=-11743.792 | | E(HARM)=0.000 E(CDIH)=1.991 E(NCS )=0.000 E(NOE )=26.191 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 18 ------ stepsize= 0.0000 ----------------------- | Etotal =-9554.342 grad(E)=11.852 E(BOND)=314.015 E(ANGL)=174.937 | | E(DIHE)=643.414 E(IMPR)=10.423 E(VDW )=1018.477 E(ELEC)=-11743.790 | | E(HARM)=0.000 E(CDIH)=1.991 E(NCS )=0.000 E(NOE )=26.191 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 19 ------ stepsize= 0.0000 ----------------------- | Etotal =-9554.361 grad(E)=11.852 E(BOND)=314.004 E(ANGL)=174.935 | | E(DIHE)=643.414 E(IMPR)=10.423 E(VDW )=1018.472 E(ELEC)=-11743.791 | | E(HARM)=0.000 E(CDIH)=1.991 E(NCS )=0.000 E(NOE )=26.191 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 20 ------ stepsize= 0.0000 ----------------------- | Etotal =-9554.371 grad(E)=11.851 E(BOND)=313.999 E(ANGL)=174.934 | | E(DIHE)=643.414 E(IMPR)=10.423 E(VDW )=1018.470 E(ELEC)=-11743.791 | | E(HARM)=0.000 E(CDIH)=1.991 E(NCS )=0.000 E(NOE )=26.191 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 21 ------ stepsize= 0.0000 ----------------------- | Etotal =-9554.375 grad(E)=11.851 E(BOND)=313.996 E(ANGL)=174.934 | | E(DIHE)=643.414 E(IMPR)=10.423 E(VDW )=1018.468 E(ELEC)=-11743.791 | | E(HARM)=0.000 E(CDIH)=1.991 E(NCS )=0.000 E(NOE )=26.191 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 22 ------ stepsize= 0.0000 ----------------------- | Etotal =-9554.378 grad(E)=11.851 E(BOND)=313.994 E(ANGL)=174.933 | | E(DIHE)=643.414 E(IMPR)=10.423 E(VDW )=1018.468 E(ELEC)=-11743.792 | | E(HARM)=0.000 E(CDIH)=1.991 E(NCS )=0.000 E(NOE )=26.191 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 23 ------ stepsize= 0.0000 ----------------------- | Etotal =-9554.379 grad(E)=11.851 E(BOND)=313.994 E(ANGL)=174.933 | | E(DIHE)=643.414 E(IMPR)=10.423 E(VDW )=1018.468 E(ELEC)=-11743.792 | | E(HARM)=0.000 E(CDIH)=1.991 E(NCS )=0.000 E(NOE )=26.191 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 24 ------ stepsize= 0.0000 ----------------------- | Etotal =-9554.380 grad(E)=11.851 E(BOND)=313.993 E(ANGL)=174.933 | | E(DIHE)=643.414 E(IMPR)=10.423 E(VDW )=1018.467 E(ELEC)=-11743.792 | | E(HARM)=0.000 E(CDIH)=1.991 E(NCS )=0.000 E(NOE )=26.191 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 25 ------ stepsize= 0.0000 ----------------------- | Etotal =-9525.239 grad(E)=11.919 E(BOND)=313.993 E(ANGL)=174.933 | | E(DIHE)=643.414 E(IMPR)=39.564 E(VDW )=1018.467 E(ELEC)=-11743.792 | | E(HARM)=0.000 E(CDIH)=1.991 E(NCS )=0.000 E(NOE )=26.191 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 26 ------ stepsize= 0.0000 ----------------------- | Etotal =-9554.380 grad(E)=11.851 E(BOND)=313.993 E(ANGL)=174.933 | | E(DIHE)=643.414 E(IMPR)=10.423 E(VDW )=1018.467 E(ELEC)=-11743.792 | | E(HARM)=0.000 E(CDIH)=1.991 E(NCS )=0.000 E(NOE )=26.191 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 27 ------ stepsize= 0.0000 ----------------------- | Etotal =-9554.380 grad(E)=11.851 E(BOND)=313.993 E(ANGL)=174.933 | | E(DIHE)=643.414 E(IMPR)=10.423 E(VDW )=1018.467 E(ELEC)=-11743.792 | | E(HARM)=0.000 E(CDIH)=1.991 E(NCS )=0.000 E(NOE )=26.191 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 28 ------ stepsize= 0.0000 ----------------------- | Etotal =-9554.380 grad(E)=11.851 E(BOND)=313.993 E(ANGL)=174.933 | | E(DIHE)=643.414 E(IMPR)=10.423 E(VDW )=1018.467 E(ELEC)=-11743.792 | | E(HARM)=0.000 E(CDIH)=1.991 E(NCS )=0.000 E(NOE )=26.191 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 29 ------ stepsize= 0.0000 ----------------------- | Etotal =-9525.239 grad(E)=11.919 E(BOND)=313.993 E(ANGL)=174.933 | | E(DIHE)=643.414 E(IMPR)=39.564 E(VDW )=1018.467 E(ELEC)=-11743.792 | | E(HARM)=0.000 E(CDIH)=1.991 E(NCS )=0.000 E(NOE )=26.191 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 30 ------ stepsize= 0.0000 ----------------------- | Etotal =-9554.380 grad(E)=11.851 E(BOND)=313.993 E(ANGL)=174.933 | | E(DIHE)=643.414 E(IMPR)=10.423 E(VDW )=1018.467 E(ELEC)=-11743.792 | | E(HARM)=0.000 E(CDIH)=1.991 E(NCS )=0.000 E(NOE )=26.191 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 31 ------ stepsize= 0.0000 ----------------------- | Etotal =-9525.239 grad(E)=11.919 E(BOND)=313.993 E(ANGL)=174.933 | | E(DIHE)=643.414 E(IMPR)=39.564 E(VDW )=1018.467 E(ELEC)=-11743.792 | | E(HARM)=0.000 E(CDIH)=1.991 E(NCS )=0.000 E(NOE )=26.191 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 32 ------ stepsize= 0.0000 ----------------------- | Etotal =-9554.380 grad(E)=11.851 E(BOND)=313.993 E(ANGL)=174.933 | | E(DIHE)=643.414 E(IMPR)=10.423 E(VDW )=1018.467 E(ELEC)=-11743.792 | | E(HARM)=0.000 E(CDIH)=1.991 E(NCS )=0.000 E(NOE )=26.191 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 33 ------ stepsize= 0.0000 ----------------------- | Etotal =-9525.239 grad(E)=11.919 E(BOND)=313.993 E(ANGL)=174.933 | | E(DIHE)=643.414 E(IMPR)=39.564 E(VDW )=1018.467 E(ELEC)=-11743.792 | | E(HARM)=0.000 E(CDIH)=1.991 E(NCS )=0.000 E(NOE )=26.191 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 34 ------ stepsize= 0.0000 ----------------------- | Etotal =-9554.380 grad(E)=11.851 E(BOND)=313.993 E(ANGL)=174.933 | | E(DIHE)=643.414 E(IMPR)=10.423 E(VDW )=1018.467 E(ELEC)=-11743.792 | | E(HARM)=0.000 E(CDIH)=1.991 E(NCS )=0.000 E(NOE )=26.191 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 35 ------ stepsize= 0.0000 ----------------------- | Etotal =-9554.380 grad(E)=11.851 E(BOND)=313.993 E(ANGL)=174.933 | | E(DIHE)=643.414 E(IMPR)=10.423 E(VDW )=1018.467 E(ELEC)=-11743.792 | | E(HARM)=0.000 E(CDIH)=1.991 E(NCS )=0.000 E(NOE )=26.191 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 36 ------ stepsize= 0.0000 ----------------------- | Etotal =-9554.380 grad(E)=11.851 E(BOND)=313.993 E(ANGL)=174.933 | | E(DIHE)=643.414 E(IMPR)=10.423 E(VDW )=1018.467 E(ELEC)=-11743.792 | | E(HARM)=0.000 E(CDIH)=1.991 E(NCS )=0.000 E(NOE )=26.191 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 37 ------ stepsize= 0.0000 ----------------------- | Etotal =-9525.239 grad(E)=11.919 E(BOND)=313.993 E(ANGL)=174.933 | | E(DIHE)=643.414 E(IMPR)=39.564 E(VDW )=1018.467 E(ELEC)=-11743.792 | | E(HARM)=0.000 E(CDIH)=1.991 E(NCS )=0.000 E(NOE )=26.191 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 38 ------ stepsize= 0.0000 ----------------------- | Etotal =-9554.380 grad(E)=11.851 E(BOND)=313.993 E(ANGL)=174.933 | | E(DIHE)=643.414 E(IMPR)=10.423 E(VDW )=1018.467 E(ELEC)=-11743.792 | | E(HARM)=0.000 E(CDIH)=1.991 E(NCS )=0.000 E(NOE )=26.191 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 39 ------ stepsize= 0.0000 ----------------------- | Etotal =-9554.380 grad(E)=11.851 E(BOND)=313.993 E(ANGL)=174.933 | | E(DIHE)=643.414 E(IMPR)=10.423 E(VDW )=1018.467 E(ELEC)=-11743.792 | | E(HARM)=0.000 E(CDIH)=1.991 E(NCS )=0.000 E(NOE )=26.191 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 40 ------ stepsize= 0.0000 ----------------------- | Etotal =-9554.380 grad(E)=11.851 E(BOND)=313.993 E(ANGL)=174.933 | | E(DIHE)=643.414 E(IMPR)=10.423 E(VDW )=1018.467 E(ELEC)=-11743.792 | | E(HARM)=0.000 E(CDIH)=1.991 E(NCS )=0.000 E(NOE )=26.191 | | 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 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum X-PLOR> vector do (refx=x) (not resname ANI) SELRPN: 3923 atoms have been selected out of 3923 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 3923 atoms have been selected out of 3923 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 3923 atoms have been selected out of 3923 X-PLOR> minimize powell nstep=40 drop=10 end POWELL: number of degrees of freedom= 11769 --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-9554.380 grad(E)=11.851 E(BOND)=313.993 E(ANGL)=174.933 | | E(DIHE)=643.414 E(IMPR)=10.423 E(VDW )=1018.467 E(ELEC)=-11743.792 | | E(HARM)=0.000 E(CDIH)=1.991 E(NCS )=0.000 E(NOE )=26.191 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.0000 ----------------------- | Etotal =-9536.815 grad(E)=11.562 E(BOND)=307.241 E(ANGL)=173.655 | | E(DIHE)=643.351 E(IMPR)=39.680 E(VDW )=1015.340 E(ELEC)=-11744.147 | | E(HARM)=0.001 E(CDIH)=1.952 E(NCS )=0.000 E(NOE )=26.113 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 3 ------ stepsize= 0.0000 ----------------------- | Etotal =-9526.426 grad(E)=11.883 E(BOND)=313.296 E(ANGL)=174.803 | | E(DIHE)=643.407 E(IMPR)=39.576 E(VDW )=1018.150 E(ELEC)=-11743.828 | | E(HARM)=0.000 E(CDIH)=1.987 E(NCS )=0.000 E(NOE )=26.183 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0000 ----------------------- | Etotal =-9525.251 grad(E)=11.919 E(BOND)=313.986 E(ANGL)=174.932 | | E(DIHE)=643.414 E(IMPR)=39.564 E(VDW )=1018.464 E(ELEC)=-11743.792 | | E(HARM)=0.000 E(CDIH)=1.991 E(NCS )=0.000 E(NOE )=26.190 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0000 ----------------------- | Etotal =-9525.239 grad(E)=11.920 E(BOND)=313.993 E(ANGL)=174.933 | | E(DIHE)=643.414 E(IMPR)=39.564 E(VDW )=1018.467 E(ELEC)=-11743.792 | | E(HARM)=0.000 E(CDIH)=1.991 E(NCS )=0.000 E(NOE )=26.191 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= 0.0000 ----------------------- | Etotal =-9554.380 grad(E)=11.851 E(BOND)=313.993 E(ANGL)=174.933 | | E(DIHE)=643.414 E(IMPR)=10.423 E(VDW )=1018.467 E(ELEC)=-11743.792 | | E(HARM)=0.000 E(CDIH)=1.991 E(NCS )=0.000 E(NOE )=26.191 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0000 ----------------------- | Etotal =-9525.239 grad(E)=11.920 E(BOND)=313.993 E(ANGL)=174.933 | | E(DIHE)=643.414 E(IMPR)=39.564 E(VDW )=1018.467 E(ELEC)=-11743.792 | | E(HARM)=0.000 E(CDIH)=1.991 E(NCS )=0.000 E(NOE )=26.191 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= 0.0000 ----------------------- | Etotal =-9554.380 grad(E)=11.851 E(BOND)=313.993 E(ANGL)=174.933 | | E(DIHE)=643.414 E(IMPR)=10.423 E(VDW )=1018.467 E(ELEC)=-11743.792 | | E(HARM)=0.000 E(CDIH)=1.991 E(NCS )=0.000 E(NOE )=26.191 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= 0.0000 ----------------------- | Etotal =-9525.239 grad(E)=11.920 E(BOND)=313.993 E(ANGL)=174.933 | | E(DIHE)=643.414 E(IMPR)=39.564 E(VDW )=1018.467 E(ELEC)=-11743.792 | | E(HARM)=0.000 E(CDIH)=1.991 E(NCS )=0.000 E(NOE )=26.191 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 10 ------ stepsize= 0.0000 ----------------------- | Etotal =-9554.380 grad(E)=11.851 E(BOND)=313.993 E(ANGL)=174.933 | | E(DIHE)=643.414 E(IMPR)=10.423 E(VDW )=1018.467 E(ELEC)=-11743.792 | | E(HARM)=0.000 E(CDIH)=1.991 E(NCS )=0.000 E(NOE )=26.191 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= 0.0000 ----------------------- | Etotal =-9554.380 grad(E)=11.851 E(BOND)=313.993 E(ANGL)=174.933 | | E(DIHE)=643.414 E(IMPR)=10.423 E(VDW )=1018.467 E(ELEC)=-11743.792 | | E(HARM)=0.000 E(CDIH)=1.991 E(NCS )=0.000 E(NOE )=26.191 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= 0.0000 ----------------------- | Etotal =-9554.380 grad(E)=11.851 E(BOND)=313.993 E(ANGL)=174.933 | | E(DIHE)=643.414 E(IMPR)=10.423 E(VDW )=1018.467 E(ELEC)=-11743.792 | | E(HARM)=0.000 E(CDIH)=1.991 E(NCS )=0.000 E(NOE )=26.191 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= 0.0000 ----------------------- | Etotal =-9525.239 grad(E)=11.920 E(BOND)=313.993 E(ANGL)=174.933 | | E(DIHE)=643.414 E(IMPR)=39.564 E(VDW )=1018.467 E(ELEC)=-11743.792 | | E(HARM)=0.000 E(CDIH)=1.991 E(NCS )=0.000 E(NOE )=26.191 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= 0.0000 ----------------------- | Etotal =-9554.380 grad(E)=11.851 E(BOND)=313.993 E(ANGL)=174.933 | | E(DIHE)=643.414 E(IMPR)=10.423 E(VDW )=1018.467 E(ELEC)=-11743.792 | | E(HARM)=0.000 E(CDIH)=1.991 E(NCS )=0.000 E(NOE )=26.191 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 15 ------ stepsize= 0.0000 ----------------------- | Etotal =-9554.380 grad(E)=11.851 E(BOND)=313.993 E(ANGL)=174.933 | | E(DIHE)=643.414 E(IMPR)=10.423 E(VDW )=1018.467 E(ELEC)=-11743.792 | | E(HARM)=0.000 E(CDIH)=1.991 E(NCS )=0.000 E(NOE )=26.191 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 16 ------ stepsize= 0.0000 ----------------------- | Etotal =-9525.239 grad(E)=11.920 E(BOND)=313.993 E(ANGL)=174.933 | | E(DIHE)=643.414 E(IMPR)=39.564 E(VDW )=1018.467 E(ELEC)=-11743.792 | | E(HARM)=0.000 E(CDIH)=1.991 E(NCS )=0.000 E(NOE )=26.191 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 17 ------ stepsize= 0.0000 ----------------------- | Etotal =-9554.380 grad(E)=11.851 E(BOND)=313.993 E(ANGL)=174.933 | | E(DIHE)=643.414 E(IMPR)=10.423 E(VDW )=1018.467 E(ELEC)=-11743.792 | | E(HARM)=0.000 E(CDIH)=1.991 E(NCS )=0.000 E(NOE )=26.191 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 18 ------ stepsize= 0.0000 ----------------------- | Etotal =-9554.380 grad(E)=11.851 E(BOND)=313.993 E(ANGL)=174.933 | | E(DIHE)=643.414 E(IMPR)=10.423 E(VDW )=1018.467 E(ELEC)=-11743.792 | | E(HARM)=0.000 E(CDIH)=1.991 E(NCS )=0.000 E(NOE )=26.191 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 19 ------ stepsize= 0.0000 ----------------------- | Etotal =-9525.239 grad(E)=11.920 E(BOND)=313.993 E(ANGL)=174.933 | | E(DIHE)=643.414 E(IMPR)=39.564 E(VDW )=1018.467 E(ELEC)=-11743.792 | | E(HARM)=0.000 E(CDIH)=1.991 E(NCS )=0.000 E(NOE )=26.191 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 20 ------ stepsize= 0.0000 ----------------------- | Etotal =-9554.380 grad(E)=11.851 E(BOND)=313.993 E(ANGL)=174.933 | | E(DIHE)=643.414 E(IMPR)=10.423 E(VDW )=1018.467 E(ELEC)=-11743.792 | | E(HARM)=0.000 E(CDIH)=1.991 E(NCS )=0.000 E(NOE )=26.191 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 21 ------ stepsize= 0.0000 ----------------------- | Etotal =-9525.239 grad(E)=11.920 E(BOND)=313.993 E(ANGL)=174.933 | | E(DIHE)=643.414 E(IMPR)=39.564 E(VDW )=1018.467 E(ELEC)=-11743.792 | | E(HARM)=0.000 E(CDIH)=1.991 E(NCS )=0.000 E(NOE )=26.191 | | 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 | ------------------------------------------------------------------------------- %POWELL-ERR: Line search abandoned POWELL: Current coordinates set to last minimum X-PLOR> vector do (refx=x) (not resname ANI) SELRPN: 3923 atoms have been selected out of 3923 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 3923 atoms have been selected out of 3923 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 3923 atoms have been selected out of 3923 X-PLOR> X-PLOR> vector do (mass =50) (all) SELRPN: 3923 atoms have been selected out of 3923 X-PLOR> vector do (mass=1000) (resname ani) SELRPN: 0 atoms have been selected out of 3923 X-PLOR> vector do (fbeta = 0) (all) SELRPN: 3923 atoms have been selected out of 3923 X-PLOR> vector do (fbeta = 20. {1/ps} ) (not resn ani) SELRPN: 3923 atoms have been selected out of 3923 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 = $kharm) (not name h* and not resname ANI) SELRPN: 1541 atoms have been selected out of 3923 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 3923 atoms have been selected out of 3923 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 3923 atoms have been selected out of 3923 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 3923 atoms have been selected out of 3923 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= 11769 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 11.90987 -19.00088 -6.75811 velocity [A/ps] : -0.00722 0.00591 -0.01849 ang. mom. [amu A/ps] : 1078.04924 67661.94988-157726.32500 kin. ener. [Kcal/mol] : 0.10056 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 11.90987 -19.00088 -6.75811 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)=-8408.281 E(kin)=1146.099 temperature=98.011 | | Etotal =-9554.380 grad(E)=11.851 E(BOND)=313.993 E(ANGL)=174.933 | | E(DIHE)=643.414 E(IMPR)=10.423 E(VDW )=1018.467 E(ELEC)=-11743.792 | | E(HARM)=0.000 E(CDIH)=1.991 E(NCS )=0.000 E(NOE )=26.191 | | 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 375107 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 375065 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 375205 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-8493.578 E(kin)=1185.739 temperature=101.400 | | Etotal =-9679.317 grad(E)=14.103 E(BOND)=504.872 E(ANGL)=434.194 | | E(DIHE)=625.666 E(IMPR)=60.109 E(VDW )=556.111 E(ELEC)=-12476.457 | | E(HARM)=589.046 E(CDIH)=2.154 E(NCS )=0.000 E(NOE )=24.988 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8355.303 E(kin)=1192.140 temperature=101.948 | | Etotal =-9547.443 grad(E)=13.979 E(BOND)=466.691 E(ANGL)=344.461 | | E(DIHE)=629.953 E(IMPR)=57.388 E(VDW )=586.479 E(ELEC)=-12163.078 | | E(HARM)=510.051 E(CDIH)=3.231 E(NCS )=0.000 E(NOE )=17.380 | | 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)=53.008 E(kin)=76.179 temperature=6.515 | | Etotal =105.017 grad(E)=1.215 E(BOND)=43.773 E(ANGL)=57.069 | | E(DIHE)=4.585 E(IMPR)=11.708 E(VDW )=124.579 E(ELEC)=231.673 | | E(HARM)=230.545 E(CDIH)=1.515 E(NCS )=0.000 E(NOE )=5.989 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 375286 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 375589 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 375662 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 375724 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 375742 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-8763.648 E(kin)=1209.192 temperature=103.406 | | Etotal =-9972.840 grad(E)=13.885 E(BOND)=452.182 E(ANGL)=392.956 | | E(DIHE)=609.964 E(IMPR)=79.966 E(VDW )=572.698 E(ELEC)=-12680.461 | | E(HARM)=575.137 E(CDIH)=2.481 E(NCS )=0.000 E(NOE )=22.236 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8626.463 E(kin)=1215.027 temperature=103.905 | | Etotal =-9841.490 grad(E)=13.309 E(BOND)=458.840 E(ANGL)=405.560 | | E(DIHE)=618.489 E(IMPR)=73.272 E(VDW )=566.202 E(ELEC)=-12595.749 | | E(HARM)=607.700 E(CDIH)=3.153 E(NCS )=0.000 E(NOE )=21.042 | | 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)=71.525 E(kin)=45.371 temperature=3.880 | | Etotal =86.024 grad(E)=0.849 E(BOND)=34.187 E(ANGL)=27.648 | | E(DIHE)=3.452 E(IMPR)=4.402 E(VDW )=16.413 E(ELEC)=56.006 | | E(HARM)=12.572 E(CDIH)=1.174 E(NCS )=0.000 E(NOE )=2.564 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-8490.883 E(kin)=1203.583 temperature=102.926 | | Etotal =-9694.466 grad(E)=13.644 E(BOND)=462.766 E(ANGL)=375.011 | | E(DIHE)=624.221 E(IMPR)=65.330 E(VDW )=576.341 E(ELEC)=-12379.413 | | E(HARM)=558.876 E(CDIH)=3.192 E(NCS )=0.000 E(NOE )=19.211 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=149.482 E(kin)=63.733 temperature=5.450 | | Etotal =175.586 grad(E)=1.100 E(BOND)=39.469 E(ANGL)=54.258 | | E(DIHE)=7.023 E(IMPR)=11.887 E(VDW )=89.428 E(ELEC)=274.236 | | E(HARM)=170.406 E(CDIH)=1.356 E(NCS )=0.000 E(NOE )=4.957 | | 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 375724 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 375526 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 375259 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 375333 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-8797.771 E(kin)=1189.701 temperature=101.739 | | Etotal =-9987.472 grad(E)=12.761 E(BOND)=444.444 E(ANGL)=338.420 | | E(DIHE)=624.181 E(IMPR)=74.016 E(VDW )=578.643 E(ELEC)=-12617.302 | | E(HARM)=547.604 E(CDIH)=1.126 E(NCS )=0.000 E(NOE )=21.396 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8806.680 E(kin)=1174.088 temperature=100.404 | | Etotal =-9980.768 grad(E)=12.825 E(BOND)=443.072 E(ANGL)=368.324 | | E(DIHE)=619.164 E(IMPR)=75.223 E(VDW )=592.866 E(ELEC)=-12620.864 | | E(HARM)=522.496 E(CDIH)=3.288 E(NCS )=0.000 E(NOE )=15.664 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=12.813 E(kin)=41.525 temperature=3.551 | | Etotal =38.968 grad(E)=0.838 E(BOND)=33.329 E(ANGL)=20.952 | | E(DIHE)=5.543 E(IMPR)=3.503 E(VDW )=15.186 E(ELEC)=37.292 | | E(HARM)=23.665 E(CDIH)=1.359 E(NCS )=0.000 E(NOE )=2.593 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-8596.148 E(kin)=1193.752 temperature=102.086 | | Etotal =-9789.900 grad(E)=13.371 E(BOND)=456.201 E(ANGL)=372.782 | | E(DIHE)=622.535 E(IMPR)=68.627 E(VDW )=581.849 E(ELEC)=-12459.897 | | E(HARM)=546.749 E(CDIH)=3.224 E(NCS )=0.000 E(NOE )=18.029 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=192.647 E(kin)=58.958 temperature=5.042 | | Etotal =198.179 grad(E)=1.091 E(BOND)=38.665 E(ANGL)=46.031 | | E(DIHE)=6.986 E(IMPR)=10.956 E(VDW )=73.954 E(ELEC)=252.103 | | E(HARM)=140.853 E(CDIH)=1.358 E(NCS )=0.000 E(NOE )=4.628 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 375351 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 375520 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 375704 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-8864.164 E(kin)=1140.946 temperature=97.570 | | Etotal =-10005.110 grad(E)=12.831 E(BOND)=445.753 E(ANGL)=358.905 | | E(DIHE)=630.481 E(IMPR)=64.795 E(VDW )=583.104 E(ELEC)=-12652.020 | | E(HARM)=537.577 E(CDIH)=3.645 E(NCS )=0.000 E(NOE )=22.649 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8834.604 E(kin)=1179.549 temperature=100.871 | | Etotal =-10014.153 grad(E)=12.767 E(BOND)=437.511 E(ANGL)=347.640 | | E(DIHE)=630.242 E(IMPR)=69.267 E(VDW )=577.703 E(ELEC)=-12630.482 | | E(HARM)=533.117 E(CDIH)=2.994 E(NCS )=0.000 E(NOE )=17.856 | | 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)=22.347 E(kin)=31.168 temperature=2.665 | | Etotal =34.788 grad(E)=0.540 E(BOND)=25.499 E(ANGL)=13.373 | | E(DIHE)=3.552 E(IMPR)=4.442 E(VDW )=7.057 E(ELEC)=21.396 | | E(HARM)=13.819 E(CDIH)=0.999 E(NCS )=0.000 E(NOE )=3.093 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-8655.762 E(kin)=1190.201 temperature=101.782 | | Etotal =-9845.963 grad(E)=13.220 E(BOND)=451.529 E(ANGL)=366.496 | | E(DIHE)=624.462 E(IMPR)=68.787 E(VDW )=580.813 E(ELEC)=-12502.543 | | E(HARM)=543.341 E(CDIH)=3.166 E(NCS )=0.000 E(NOE )=17.986 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=196.522 E(kin)=53.737 temperature=4.595 | | Etotal =197.960 grad(E)=1.017 E(BOND)=36.733 E(ANGL)=41.862 | | E(DIHE)=7.134 E(IMPR)=9.749 E(VDW )=64.168 E(ELEC)=230.732 | | E(HARM)=122.321 E(CDIH)=1.281 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 11.91187 -18.99917 -6.75938 velocity [A/ps] : -0.00943 -0.03829 -0.06100 ang. mom. [amu A/ps] :-127332.68103 21584.94927 -19987.29856 kin. ener. [Kcal/mol] : 1.23681 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: 3923 atoms have been selected out of 3923 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 3923 atoms have been selected out of 3923 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 3923 atoms have been selected out of 3923 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 = $kharm) (not name h* and not resname ANI) SELRPN: 1541 atoms have been selected out of 3923 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 3923 atoms have been selected out of 3923 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 3923 atoms have been selected out of 3923 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 3923 atoms have been selected out of 3923 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= 11769 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 11.91187 -18.99917 -6.75938 velocity [A/ps] : -0.00102 0.03509 0.00378 ang. mom. [amu A/ps] :-159213.57497 177609.34113 96873.17396 kin. ener. [Kcal/mol] : 0.29221 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 11.91187 -18.99917 -6.75938 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)=-8175.342 E(kin)=2367.345 temperature=202.448 | | Etotal =-10542.687 grad(E)=12.648 E(BOND)=445.753 E(ANGL)=358.905 | | E(DIHE)=630.481 E(IMPR)=64.795 E(VDW )=583.104 E(ELEC)=-12652.020 | | E(HARM)=0.000 E(CDIH)=3.645 E(NCS )=0.000 E(NOE )=22.649 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 375718 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 375925 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-6782.420 E(kin)=2210.636 temperature=189.046 | | Etotal =-8993.056 grad(E)=22.359 E(BOND)=922.748 E(ANGL)=693.892 | | E(DIHE)=618.034 E(IMPR)=74.135 E(VDW )=451.726 E(ELEC)=-12609.058 | | E(HARM)=828.425 E(CDIH)=3.139 E(NCS )=0.000 E(NOE )=23.904 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7332.148 E(kin)=2111.956 temperature=180.607 | | Etotal =-9444.104 grad(E)=20.117 E(BOND)=765.008 E(ANGL)=592.344 | | E(DIHE)=623.284 E(IMPR)=71.705 E(VDW )=512.518 E(ELEC)=-12687.827 | | E(HARM)=654.323 E(CDIH)=3.462 E(NCS )=0.000 E(NOE )=21.078 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=445.538 E(kin)=140.337 temperature=12.001 | | Etotal =376.128 grad(E)=1.955 E(BOND)=83.959 E(ANGL)=77.400 | | E(DIHE)=5.712 E(IMPR)=2.882 E(VDW )=46.537 E(ELEC)=55.608 | | E(HARM)=301.430 E(CDIH)=0.774 E(NCS )=0.000 E(NOE )=2.760 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 376194 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 376370 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-6843.237 E(kin)=2311.671 temperature=197.686 | | Etotal =-9154.908 grad(E)=22.489 E(BOND)=812.078 E(ANGL)=765.807 | | E(DIHE)=607.695 E(IMPR)=81.462 E(VDW )=552.047 E(ELEC)=-12786.171 | | E(HARM)=787.759 E(CDIH)=3.557 E(NCS )=0.000 E(NOE )=20.858 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6801.530 E(kin)=2352.519 temperature=201.180 | | Etotal =-9154.049 grad(E)=21.392 E(BOND)=827.900 E(ANGL)=690.874 | | E(DIHE)=610.529 E(IMPR)=80.391 E(VDW )=519.835 E(ELEC)=-12674.783 | | E(HARM)=764.397 E(CDIH)=4.081 E(NCS )=0.000 E(NOE )=22.728 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=28.319 E(kin)=94.631 temperature=8.093 | | Etotal =94.533 grad(E)=1.228 E(BOND)=63.615 E(ANGL)=56.931 | | E(DIHE)=2.686 E(IMPR)=3.183 E(VDW )=41.762 E(ELEC)=68.955 | | E(HARM)=19.147 E(CDIH)=1.440 E(NCS )=0.000 E(NOE )=2.977 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-7066.839 E(kin)=2232.237 temperature=190.894 | | Etotal =-9299.077 grad(E)=20.754 E(BOND)=796.454 E(ANGL)=641.609 | | E(DIHE)=616.907 E(IMPR)=76.048 E(VDW )=516.177 E(ELEC)=-12681.305 | | E(HARM)=709.360 E(CDIH)=3.771 E(NCS )=0.000 E(NOE )=21.903 | | 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 100 steps ----------------------- | E(kin)+E(total)=412.361 E(kin)=169.684 temperature=14.511 | | Etotal =310.221 grad(E)=1.752 E(BOND)=80.851 E(ANGL)=83.922 | | E(DIHE)=7.784 E(IMPR)=5.299 E(VDW )=44.365 E(ELEC)=62.977 | | E(HARM)=220.551 E(CDIH)=1.197 E(NCS )=0.000 E(NOE )=2.987 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 376331 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 376118 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 376036 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-6832.815 E(kin)=2418.745 temperature=206.843 | | Etotal =-9251.561 grad(E)=20.454 E(BOND)=783.304 E(ANGL)=635.938 | | E(DIHE)=620.213 E(IMPR)=76.565 E(VDW )=482.424 E(ELEC)=-12600.688 | | E(HARM)=715.874 E(CDIH)=1.605 E(NCS )=0.000 E(NOE )=33.204 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6850.639 E(kin)=2339.098 temperature=200.032 | | Etotal =-9189.737 grad(E)=21.247 E(BOND)=820.161 E(ANGL)=675.758 | | E(DIHE)=611.033 E(IMPR)=78.899 E(VDW )=520.953 E(ELEC)=-12658.076 | | E(HARM)=731.169 E(CDIH)=3.387 E(NCS )=0.000 E(NOE )=26.978 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=16.904 E(kin)=84.134 temperature=7.195 | | Etotal =82.074 grad(E)=1.141 E(BOND)=62.941 E(ANGL)=44.709 | | E(DIHE)=4.019 E(IMPR)=2.650 E(VDW )=22.394 E(ELEC)=55.928 | | E(HARM)=28.662 E(CDIH)=0.923 E(NCS )=0.000 E(NOE )=3.320 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-6994.773 E(kin)=2267.858 temperature=193.940 | | Etotal =-9262.630 grad(E)=20.919 E(BOND)=804.356 E(ANGL)=652.992 | | E(DIHE)=614.949 E(IMPR)=76.998 E(VDW )=517.769 E(ELEC)=-12673.562 | | E(HARM)=716.630 E(CDIH)=3.643 E(NCS )=0.000 E(NOE )=23.595 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=351.915 E(kin)=155.216 temperature=13.274 | | Etotal =262.793 grad(E)=1.592 E(BOND)=76.179 E(ANGL)=74.972 | | E(DIHE)=7.311 E(IMPR)=4.782 E(VDW )=38.528 E(ELEC)=61.698 | | E(HARM)=181.129 E(CDIH)=1.128 E(NCS )=0.000 E(NOE )=3.917 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 376018 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 376187 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 376184 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-6880.151 E(kin)=2324.901 temperature=198.818 | | Etotal =-9205.052 grad(E)=21.062 E(BOND)=816.595 E(ANGL)=627.131 | | E(DIHE)=629.584 E(IMPR)=70.402 E(VDW )=590.623 E(ELEC)=-12601.546 | | E(HARM)=633.929 E(CDIH)=3.513 E(NCS )=0.000 E(NOE )=24.716 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6868.396 E(kin)=2345.646 temperature=200.592 | | Etotal =-9214.042 grad(E)=21.221 E(BOND)=812.721 E(ANGL)=659.501 | | E(DIHE)=623.613 E(IMPR)=78.129 E(VDW )=520.849 E(ELEC)=-12658.756 | | E(HARM)=726.552 E(CDIH)=3.484 E(NCS )=0.000 E(NOE )=19.866 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=11.696 E(kin)=58.557 temperature=5.008 | | Etotal =55.010 grad(E)=0.693 E(BOND)=47.899 E(ANGL)=31.827 | | E(DIHE)=3.017 E(IMPR)=5.100 E(VDW )=27.861 E(ELEC)=42.317 | | E(HARM)=39.270 E(CDIH)=1.219 E(NCS )=0.000 E(NOE )=6.488 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-6963.178 E(kin)=2287.305 temperature=195.603 | | Etotal =-9250.483 grad(E)=20.994 E(BOND)=806.447 E(ANGL)=654.619 | | E(DIHE)=617.115 E(IMPR)=77.281 E(VDW )=518.539 E(ELEC)=-12669.861 | | E(HARM)=719.110 E(CDIH)=3.604 E(NCS )=0.000 E(NOE )=22.663 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=309.696 E(kin)=141.637 temperature=12.112 | | Etotal =230.205 grad(E)=1.428 E(BOND)=70.279 E(ANGL)=66.908 | | E(DIHE)=7.512 E(IMPR)=4.888 E(VDW )=36.182 E(ELEC)=57.825 | | E(HARM)=158.145 E(CDIH)=1.153 E(NCS )=0.000 E(NOE )=4.964 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 11.90625 -18.99991 -6.76369 velocity [A/ps] : 0.01111 -0.04679 0.02967 ang. mom. [amu A/ps] : 99551.15300 -92787.87162 33775.67241 kin. ener. [Kcal/mol] : 0.74850 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: 3923 atoms have been selected out of 3923 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 3923 atoms have been selected out of 3923 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 3923 atoms have been selected out of 3923 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 = $kharm) (not name h* and not resname ANI) SELRPN: 1541 atoms have been selected out of 3923 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 3923 atoms have been selected out of 3923 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 3923 atoms have been selected out of 3923 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 3923 atoms have been selected out of 3923 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= 11769 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 11.90625 -18.99991 -6.76369 velocity [A/ps] : 0.04168 -0.02491 -0.02766 ang. mom. [amu A/ps] : 7670.11930 -76434.04164 -51653.40989 kin. ener. [Kcal/mol] : 0.73206 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 11.90625 -18.99991 -6.76369 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)=-6243.611 E(kin)=3595.371 temperature=307.464 | | Etotal =-9838.982 grad(E)=20.685 E(BOND)=816.595 E(ANGL)=627.131 | | E(DIHE)=629.584 E(IMPR)=70.402 E(VDW )=590.623 E(ELEC)=-12601.546 | | E(HARM)=0.000 E(CDIH)=3.513 E(NCS )=0.000 E(NOE )=24.716 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 376612 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 376598 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-4517.739 E(kin)=3357.054 temperature=287.084 | | Etotal =-7874.793 grad(E)=29.111 E(BOND)=1386.856 E(ANGL)=966.599 | | E(DIHE)=608.431 E(IMPR)=88.869 E(VDW )=443.669 E(ELEC)=-12497.852 | | E(HARM)=1084.213 E(CDIH)=7.042 E(NCS )=0.000 E(NOE )=37.381 | | 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)=-5227.558 E(kin)=3225.031 temperature=275.794 | | Etotal =-8452.589 grad(E)=26.869 E(BOND)=1173.267 E(ANGL)=890.798 | | E(DIHE)=614.909 E(IMPR)=83.779 E(VDW )=515.527 E(ELEC)=-12603.512 | | E(HARM)=838.004 E(CDIH)=5.581 E(NCS )=0.000 E(NOE )=29.059 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=571.134 E(kin)=158.106 temperature=13.521 | | Etotal =496.466 grad(E)=1.732 E(BOND)=98.741 E(ANGL)=90.984 | | E(DIHE)=7.376 E(IMPR)=5.513 E(VDW )=55.954 E(ELEC)=62.295 | | E(HARM)=382.249 E(CDIH)=2.165 E(NCS )=0.000 E(NOE )=5.833 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 376700 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 376809 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 376937 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-4564.210 E(kin)=3462.655 temperature=296.115 | | Etotal =-8026.865 grad(E)=29.356 E(BOND)=1295.434 E(ANGL)=1028.135 | | E(DIHE)=609.429 E(IMPR)=88.637 E(VDW )=606.066 E(ELEC)=-12658.435 | | E(HARM)=975.715 E(CDIH)=4.281 E(NCS )=0.000 E(NOE )=23.872 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4526.207 E(kin)=3519.150 temperature=300.946 | | Etotal =-8045.358 grad(E)=28.326 E(BOND)=1280.473 E(ANGL)=969.100 | | E(DIHE)=606.279 E(IMPR)=87.483 E(VDW )=535.705 E(ELEC)=-12544.608 | | E(HARM)=986.536 E(CDIH)=4.456 E(NCS )=0.000 E(NOE )=29.218 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=20.408 E(kin)=85.162 temperature=7.283 | | Etotal =85.665 grad(E)=1.002 E(BOND)=57.366 E(ANGL)=53.314 | | E(DIHE)=3.280 E(IMPR)=2.023 E(VDW )=44.879 E(ELEC)=63.304 | | E(HARM)=26.223 E(CDIH)=1.158 E(NCS )=0.000 E(NOE )=3.821 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-4876.882 E(kin)=3372.091 temperature=288.370 | | Etotal =-8248.973 grad(E)=27.597 E(BOND)=1226.870 E(ANGL)=929.949 | | E(DIHE)=610.594 E(IMPR)=85.631 E(VDW )=525.616 E(ELEC)=-12574.060 | | E(HARM)=912.270 E(CDIH)=5.018 E(NCS )=0.000 E(NOE )=29.138 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=535.050 E(kin)=194.298 temperature=16.616 | | Etotal =410.326 grad(E)=1.592 E(BOND)=96.921 E(ANGL)=84.221 | | E(DIHE)=7.155 E(IMPR)=4.547 E(VDW )=51.714 E(ELEC)=69.365 | | E(HARM)=280.921 E(CDIH)=1.825 E(NCS )=0.000 E(NOE )=4.931 | | 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 376695 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 376381 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 376223 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-4582.965 E(kin)=3573.653 temperature=305.607 | | Etotal =-8156.617 grad(E)=27.887 E(BOND)=1231.859 E(ANGL)=905.207 | | E(DIHE)=623.622 E(IMPR)=81.038 E(VDW )=503.187 E(ELEC)=-12484.783 | | E(HARM)=953.027 E(CDIH)=4.465 E(NCS )=0.000 E(NOE )=25.760 | | 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)=-4584.283 E(kin)=3512.937 temperature=300.415 | | Etotal =-8097.220 grad(E)=28.224 E(BOND)=1268.635 E(ANGL)=933.895 | | E(DIHE)=615.093 E(IMPR)=85.021 E(VDW )=549.902 E(ELEC)=-12536.431 | | E(HARM)=954.143 E(CDIH)=4.777 E(NCS )=0.000 E(NOE )=27.744 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=28.436 E(kin)=75.618 temperature=6.467 | | Etotal =77.410 grad(E)=0.848 E(BOND)=56.497 E(ANGL)=47.519 | | E(DIHE)=7.667 E(IMPR)=1.977 E(VDW )=44.736 E(ELEC)=53.422 | | E(HARM)=18.374 E(CDIH)=1.694 E(NCS )=0.000 E(NOE )=2.201 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-4779.349 E(kin)=3419.039 temperature=292.385 | | Etotal =-8198.389 grad(E)=27.806 E(BOND)=1240.792 E(ANGL)=931.264 | | E(DIHE)=612.094 E(IMPR)=85.428 E(VDW )=533.711 E(ELEC)=-12561.517 | | E(HARM)=926.228 E(CDIH)=4.938 E(NCS )=0.000 E(NOE )=28.674 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=458.418 E(kin)=177.432 temperature=15.173 | | Etotal =345.486 grad(E)=1.420 E(BOND)=87.830 E(ANGL)=74.060 | | E(DIHE)=7.630 E(IMPR)=3.894 E(VDW )=50.804 E(ELEC)=66.885 | | E(HARM)=230.463 E(CDIH)=1.786 E(NCS )=0.000 E(NOE )=4.273 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 376435 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 376375 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-4599.806 E(kin)=3558.382 temperature=304.301 | | Etotal =-8158.189 grad(E)=27.603 E(BOND)=1205.308 E(ANGL)=882.135 | | E(DIHE)=647.555 E(IMPR)=87.738 E(VDW )=581.608 E(ELEC)=-12456.473 | | E(HARM)=863.705 E(CDIH)=6.643 E(NCS )=0.000 E(NOE )=23.593 | | 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)=-4595.560 E(kin)=3510.634 temperature=300.218 | | Etotal =-8106.194 grad(E)=28.208 E(BOND)=1260.167 E(ANGL)=937.452 | | E(DIHE)=634.932 E(IMPR)=91.426 E(VDW )=522.943 E(ELEC)=-12541.926 | | E(HARM)=957.160 E(CDIH)=5.455 E(NCS )=0.000 E(NOE )=26.198 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=12.347 E(kin)=50.505 temperature=4.319 | | Etotal =49.570 grad(E)=0.512 E(BOND)=44.451 E(ANGL)=30.432 | | E(DIHE)=7.598 E(IMPR)=4.348 E(VDW )=26.398 E(ELEC)=46.554 | | E(HARM)=37.383 E(CDIH)=1.795 E(NCS )=0.000 E(NOE )=3.616 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-4733.402 E(kin)=3441.938 temperature=294.343 | | Etotal =-8175.340 grad(E)=27.907 E(BOND)=1245.635 E(ANGL)=932.811 | | E(DIHE)=617.803 E(IMPR)=86.927 E(VDW )=531.019 E(ELEC)=-12556.619 | | E(HARM)=933.961 E(CDIH)=5.067 E(NCS )=0.000 E(NOE )=28.055 | | 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 200 steps ----------------------- | E(kin)+E(total)=404.947 E(kin)=160.693 temperature=13.742 | | Etotal =302.867 grad(E)=1.268 E(BOND)=79.686 E(ANGL)=65.972 | | E(DIHE)=12.486 E(IMPR)=4.780 E(VDW )=46.171 E(ELEC)=63.000 | | E(HARM)=200.907 E(CDIH)=1.802 E(NCS )=0.000 E(NOE )=4.256 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 11.90987 -19.00369 -6.76404 velocity [A/ps] : 0.00107 0.04034 0.02142 ang. mom. [amu A/ps] : 52959.03482 -73804.16524 -176.89001 kin. ener. [Kcal/mol] : 0.48937 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: 3923 atoms have been selected out of 3923 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 3923 atoms have been selected out of 3923 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 3923 atoms have been selected out of 3923 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 = $kharm) (not name h* and not resname ANI) SELRPN: 1541 atoms have been selected out of 3923 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 3923 atoms have been selected out of 3923 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 3923 atoms have been selected out of 3923 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 3923 atoms have been selected out of 3923 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= 11769 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 11.90987 -19.00369 -6.76404 velocity [A/ps] : 0.04049 -0.02661 0.00488 ang. mom. [amu A/ps] : -29328.04850 69005.56384 87049.28999 kin. ener. [Kcal/mol] : 0.55593 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 11.90987 -19.00369 -6.76404 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)=-4294.102 E(kin)=4727.791 temperature=404.305 | | Etotal =-9021.893 grad(E)=27.146 E(BOND)=1205.308 E(ANGL)=882.135 | | E(DIHE)=647.555 E(IMPR)=87.738 E(VDW )=581.608 E(ELEC)=-12456.473 | | E(HARM)=0.000 E(CDIH)=6.643 E(NCS )=0.000 E(NOE )=23.593 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 376523 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 376391 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 376571 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-2169.447 E(kin)=4524.997 temperature=386.963 | | Etotal =-6694.443 grad(E)=34.621 E(BOND)=1752.588 E(ANGL)=1261.673 | | E(DIHE)=636.450 E(IMPR)=97.558 E(VDW )=455.321 E(ELEC)=-12258.650 | | E(HARM)=1328.608 E(CDIH)=6.424 E(NCS )=0.000 E(NOE )=25.585 | | 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)=-3069.484 E(kin)=4328.361 temperature=370.147 | | Etotal =-7397.845 grad(E)=32.354 E(BOND)=1571.097 E(ANGL)=1146.896 | | E(DIHE)=638.317 E(IMPR)=93.930 E(VDW )=551.712 E(ELEC)=-12443.155 | | E(HARM)=1008.419 E(CDIH)=5.998 E(NCS )=0.000 E(NOE )=28.942 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=707.699 E(kin)=176.010 temperature=15.052 | | Etotal =626.216 grad(E)=1.682 E(BOND)=119.862 E(ANGL)=87.877 | | E(DIHE)=3.277 E(IMPR)=2.922 E(VDW )=57.438 E(ELEC)=94.874 | | E(HARM)=453.225 E(CDIH)=2.495 E(NCS )=0.000 E(NOE )=7.124 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 376803 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 377191 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 377428 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-2257.898 E(kin)=4616.670 temperature=394.802 | | Etotal =-6874.569 grad(E)=34.654 E(BOND)=1725.467 E(ANGL)=1328.916 | | E(DIHE)=626.770 E(IMPR)=100.510 E(VDW )=544.029 E(ELEC)=-12471.113 | | E(HARM)=1219.786 E(CDIH)=11.425 E(NCS )=0.000 E(NOE )=39.642 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2183.224 E(kin)=4694.662 temperature=401.472 | | Etotal =-6877.886 grad(E)=34.018 E(BOND)=1708.618 E(ANGL)=1258.578 | | E(DIHE)=630.397 E(IMPR)=95.140 E(VDW )=489.928 E(ELEC)=-12301.451 | | E(HARM)=1202.661 E(CDIH)=7.613 E(NCS )=0.000 E(NOE )=30.630 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=41.293 E(kin)=65.795 temperature=5.627 | | Etotal =79.639 grad(E)=0.676 E(BOND)=54.468 E(ANGL)=52.564 | | E(DIHE)=4.200 E(IMPR)=3.389 E(VDW )=33.694 E(ELEC)=64.783 | | E(HARM)=37.809 E(CDIH)=4.219 E(NCS )=0.000 E(NOE )=5.764 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-2626.354 E(kin)=4511.511 temperature=385.809 | | Etotal =-7137.865 grad(E)=33.186 E(BOND)=1639.858 E(ANGL)=1202.737 | | E(DIHE)=634.357 E(IMPR)=94.535 E(VDW )=520.820 E(ELEC)=-12372.303 | | E(HARM)=1105.540 E(CDIH)=6.806 E(NCS )=0.000 E(NOE )=29.786 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=669.056 E(kin)=226.271 temperature=19.350 | | Etotal =516.560 grad(E)=1.528 E(BOND)=115.736 E(ANGL)=91.438 | | E(DIHE)=5.465 E(IMPR)=3.222 E(VDW )=56.317 E(ELEC)=107.791 | | E(HARM)=335.937 E(CDIH)=3.559 E(NCS )=0.000 E(NOE )=6.534 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 377490 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 377421 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 377172 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-2313.510 E(kin)=4647.716 temperature=397.457 | | Etotal =-6961.226 grad(E)=33.783 E(BOND)=1730.123 E(ANGL)=1231.756 | | E(DIHE)=622.194 E(IMPR)=98.423 E(VDW )=489.120 E(ELEC)=-12377.970 | | E(HARM)=1204.552 E(CDIH)=13.193 E(NCS )=0.000 E(NOE )=27.384 | | 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)=-2312.255 E(kin)=4686.608 temperature=400.783 | | Etotal =-6998.864 grad(E)=33.677 E(BOND)=1693.668 E(ANGL)=1250.112 | | E(DIHE)=622.403 E(IMPR)=96.962 E(VDW )=536.381 E(ELEC)=-12430.491 | | E(HARM)=1197.616 E(CDIH)=6.801 E(NCS )=0.000 E(NOE )=27.685 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=39.210 E(kin)=61.478 temperature=5.257 | | Etotal =66.169 grad(E)=0.576 E(BOND)=42.633 E(ANGL)=37.753 | | E(DIHE)=2.200 E(IMPR)=3.267 E(VDW )=13.535 E(ELEC)=40.058 | | E(HARM)=19.508 E(CDIH)=2.166 E(NCS )=0.000 E(NOE )=5.051 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-2521.655 E(kin)=4569.877 temperature=390.801 | | Etotal =-7091.532 grad(E)=33.349 E(BOND)=1657.794 E(ANGL)=1218.529 | | E(DIHE)=630.372 E(IMPR)=95.344 E(VDW )=526.007 E(ELEC)=-12391.699 | | E(HARM)=1136.232 E(CDIH)=6.804 E(NCS )=0.000 E(NOE )=29.086 | | 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)=566.445 E(kin)=205.439 temperature=17.568 | | Etotal =428.535 grad(E)=1.312 E(BOND)=100.892 E(ANGL)=80.919 | | E(DIHE)=7.299 E(IMPR)=3.433 E(VDW )=47.215 E(ELEC)=95.043 | | E(HARM)=277.933 E(CDIH)=3.163 E(NCS )=0.000 E(NOE )=6.160 | | 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 376940 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 376820 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 376798 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-2270.384 E(kin)=4818.215 temperature=412.038 | | Etotal =-7088.599 grad(E)=32.652 E(BOND)=1569.745 E(ANGL)=1198.262 | | E(DIHE)=635.487 E(IMPR)=94.125 E(VDW )=586.428 E(ELEC)=-12307.831 | | E(HARM)=1098.599 E(CDIH)=5.356 E(NCS )=0.000 E(NOE )=31.230 | | 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)=-2263.274 E(kin)=4673.914 temperature=399.698 | | Etotal =-6937.188 grad(E)=33.710 E(BOND)=1676.761 E(ANGL)=1236.292 | | E(DIHE)=628.642 E(IMPR)=100.075 E(VDW )=527.027 E(ELEC)=-12344.020 | | E(HARM)=1198.591 E(CDIH)=6.440 E(NCS )=0.000 E(NOE )=33.005 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=26.992 E(kin)=51.185 temperature=4.377 | | Etotal =53.967 grad(E)=0.502 E(BOND)=58.068 E(ANGL)=33.345 | | E(DIHE)=4.596 E(IMPR)=3.740 E(VDW )=19.908 E(ELEC)=36.958 | | E(HARM)=40.175 E(CDIH)=3.194 E(NCS )=0.000 E(NOE )=6.432 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-2457.059 E(kin)=4595.886 temperature=393.025 | | Etotal =-7052.946 grad(E)=33.439 E(BOND)=1662.536 E(ANGL)=1222.969 | | E(DIHE)=629.940 E(IMPR)=96.527 E(VDW )=526.262 E(ELEC)=-12379.779 | | E(HARM)=1151.822 E(CDIH)=6.713 E(NCS )=0.000 E(NOE )=30.065 | | 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 200 steps ----------------------- | E(kin)+E(total)=503.334 E(kin)=185.306 temperature=15.847 | | Etotal =378.056 grad(E)=1.174 E(BOND)=92.438 E(ANGL)=72.443 | | E(DIHE)=6.768 E(IMPR)=4.066 E(VDW )=42.086 E(ELEC)=86.848 | | E(HARM)=243.038 E(CDIH)=3.175 E(NCS )=0.000 E(NOE )=6.456 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 11.91213 -18.99954 -6.76881 velocity [A/ps] : -0.00502 -0.02299 0.01500 ang. mom. [amu A/ps] : -4359.47334 -66295.27514 -32278.50913 kin. ener. [Kcal/mol] : 0.18252 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: 3923 atoms have been selected out of 3923 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 3923 atoms have been selected out of 3923 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 3923 atoms have been selected out of 3923 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 = $kharm) (not name h* and not resname ANI) SELRPN: 1541 atoms have been selected out of 3923 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 3923 atoms have been selected out of 3923 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 3923 atoms have been selected out of 3923 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 3923 atoms have been selected out of 3923 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= 11769 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 11.91213 -18.99954 -6.76881 velocity [A/ps] : 0.05262 0.02119 0.02248 ang. mom. [amu A/ps] : -41342.38303 30406.06731 102958.12360 kin. ener. [Kcal/mol] : 0.87270 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 11.91213 -18.99954 -6.76881 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)=-2509.963 E(kin)=5677.235 temperature=485.498 | | Etotal =-8187.198 grad(E)=32.086 E(BOND)=1569.745 E(ANGL)=1198.262 | | E(DIHE)=635.487 E(IMPR)=94.125 E(VDW )=586.428 E(ELEC)=-12307.831 | | E(HARM)=0.000 E(CDIH)=5.356 E(NCS )=0.000 E(NOE )=31.230 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 377138 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 377300 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 377691 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=239.766 E(kin)=5780.725 temperature=494.348 | | Etotal =-5540.959 grad(E)=38.776 E(BOND)=2214.934 E(ANGL)=1538.072 | | E(DIHE)=625.670 E(IMPR)=110.718 E(VDW )=362.886 E(ELEC)=-12086.496 | | E(HARM)=1649.731 E(CDIH)=8.619 E(NCS )=0.000 E(NOE )=34.906 | | 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)=-929.125 E(kin)=5400.243 temperature=461.811 | | Etotal =-6329.368 grad(E)=36.585 E(BOND)=1947.905 E(ANGL)=1446.440 | | E(DIHE)=628.663 E(IMPR)=104.832 E(VDW )=491.047 E(ELEC)=-12237.221 | | E(HARM)=1239.980 E(CDIH)=7.625 E(NCS )=0.000 E(NOE )=41.360 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=904.080 E(kin)=203.812 temperature=17.429 | | Etotal =794.944 grad(E)=1.662 E(BOND)=151.017 E(ANGL)=114.930 | | E(DIHE)=3.737 E(IMPR)=4.176 E(VDW )=82.990 E(ELEC)=100.280 | | E(HARM)=570.833 E(CDIH)=2.660 E(NCS )=0.000 E(NOE )=7.126 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 377840 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 377721 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 377552 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 377448 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=95.113 E(kin)=5762.700 temperature=492.807 | | Etotal =-5667.587 grad(E)=38.945 E(BOND)=2174.153 E(ANGL)=1638.419 | | E(DIHE)=606.772 E(IMPR)=137.105 E(VDW )=589.653 E(ELEC)=-12314.790 | | E(HARM)=1442.862 E(CDIH)=7.622 E(NCS )=0.000 E(NOE )=50.618 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=173.666 E(kin)=5870.422 temperature=502.019 | | Etotal =-5696.756 grad(E)=38.434 E(BOND)=2124.316 E(ANGL)=1577.709 | | E(DIHE)=614.892 E(IMPR)=121.437 E(VDW )=450.476 E(ELEC)=-12083.012 | | E(HARM)=1449.290 E(CDIH)=8.759 E(NCS )=0.000 E(NOE )=39.376 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=67.335 E(kin)=70.850 temperature=6.059 | | Etotal =94.813 grad(E)=0.606 E(BOND)=71.623 E(ANGL)=40.486 | | E(DIHE)=6.392 E(IMPR)=6.689 E(VDW )=72.698 E(ELEC)=103.490 | | E(HARM)=79.623 E(CDIH)=2.876 E(NCS )=0.000 E(NOE )=7.902 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-377.729 E(kin)=5635.333 temperature=481.915 | | Etotal =-6013.062 grad(E)=37.509 E(BOND)=2036.111 E(ANGL)=1512.075 | | E(DIHE)=621.777 E(IMPR)=113.135 E(VDW )=470.761 E(ELEC)=-12160.116 | | E(HARM)=1344.635 E(CDIH)=8.192 E(NCS )=0.000 E(NOE )=40.368 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=845.567 E(kin)=280.262 temperature=23.967 | | Etotal =648.469 grad(E)=1.555 E(BOND)=147.473 E(ANGL)=108.314 | | E(DIHE)=8.650 E(IMPR)=10.001 E(VDW )=80.608 E(ELEC)=127.782 | | E(HARM)=420.770 E(CDIH)=2.828 E(NCS )=0.000 E(NOE )=7.589 | | 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 376910 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 376622 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 376603 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=28.058 E(kin)=5787.155 temperature=494.898 | | Etotal =-5759.096 grad(E)=38.219 E(BOND)=2089.318 E(ANGL)=1561.251 | | E(DIHE)=624.951 E(IMPR)=111.829 E(VDW )=490.924 E(ELEC)=-12037.218 | | E(HARM)=1356.322 E(CDIH)=7.389 E(NCS )=0.000 E(NOE )=36.137 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=70.458 E(kin)=5857.947 temperature=500.952 | | Etotal =-5787.489 grad(E)=38.210 E(BOND)=2097.584 E(ANGL)=1551.353 | | E(DIHE)=619.338 E(IMPR)=116.405 E(VDW )=529.604 E(ELEC)=-12166.029 | | E(HARM)=1416.697 E(CDIH)=9.705 E(NCS )=0.000 E(NOE )=37.854 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=17.909 E(kin)=53.703 temperature=4.592 | | Etotal =55.129 grad(E)=0.483 E(BOND)=50.259 E(ANGL)=44.885 | | E(DIHE)=5.947 E(IMPR)=7.515 E(VDW )=57.051 E(ELEC)=105.164 | | E(HARM)=46.665 E(CDIH)=2.505 E(NCS )=0.000 E(NOE )=4.194 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-228.334 E(kin)=5709.538 temperature=488.261 | | Etotal =-5937.871 grad(E)=37.743 E(BOND)=2056.602 E(ANGL)=1525.167 | | E(DIHE)=620.964 E(IMPR)=114.225 E(VDW )=490.376 E(ELEC)=-12162.087 | | E(HARM)=1368.656 E(CDIH)=8.696 E(NCS )=0.000 E(NOE )=39.530 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=722.081 E(kin)=253.650 temperature=21.691 | | Etotal =540.982 grad(E)=1.341 E(BOND)=127.203 E(ANGL)=93.998 | | E(DIHE)=7.936 E(IMPR)=9.375 E(VDW )=78.652 E(ELEC)=120.747 | | E(HARM)=346.282 E(CDIH)=2.816 E(NCS )=0.000 E(NOE )=6.757 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 376562 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 376618 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 376993 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=94.699 E(kin)=5963.419 temperature=509.972 | | Etotal =-5868.720 grad(E)=37.622 E(BOND)=2050.207 E(ANGL)=1482.357 | | E(DIHE)=639.275 E(IMPR)=98.327 E(VDW )=531.797 E(ELEC)=-12093.121 | | E(HARM)=1363.967 E(CDIH)=10.368 E(NCS )=0.000 E(NOE )=48.102 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=113.838 E(kin)=5840.050 temperature=499.422 | | Etotal =-5726.212 grad(E)=38.249 E(BOND)=2088.373 E(ANGL)=1582.565 | | E(DIHE)=632.612 E(IMPR)=103.603 E(VDW )=488.066 E(ELEC)=-12077.269 | | E(HARM)=1406.435 E(CDIH)=7.674 E(NCS )=0.000 E(NOE )=41.729 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=27.811 E(kin)=61.140 temperature=5.228 | | Etotal =58.095 grad(E)=0.492 E(BOND)=60.103 E(ANGL)=40.065 | | E(DIHE)=7.716 E(IMPR)=3.305 E(VDW )=19.651 E(ELEC)=39.449 | | E(HARM)=22.805 E(CDIH)=2.830 E(NCS )=0.000 E(NOE )=5.833 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-142.791 E(kin)=5742.166 temperature=491.051 | | Etotal =-5884.956 grad(E)=37.869 E(BOND)=2064.545 E(ANGL)=1539.517 | | E(DIHE)=623.876 E(IMPR)=111.569 E(VDW )=489.798 E(ELEC)=-12140.882 | | E(HARM)=1378.101 E(CDIH)=8.441 E(NCS )=0.000 E(NOE )=40.080 | | 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 200 steps ----------------------- | E(kin)+E(total)=642.804 E(kin)=228.872 temperature=19.572 | | Etotal =478.268 grad(E)=1.208 E(BOND)=115.012 E(ANGL)=87.440 | | E(DIHE)=9.358 E(IMPR)=9.476 E(VDW )=68.827 E(ELEC)=112.574 | | E(HARM)=300.552 E(CDIH)=2.854 E(NCS )=0.000 E(NOE )=6.608 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 11.90859 -19.00519 -6.76421 velocity [A/ps] : -0.02258 -0.02652 -0.03326 ang. mom. [amu A/ps] : 59442.31676 -26390.87391 42399.89863 kin. ener. [Kcal/mol] : 0.54370 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: 3923 atoms have been selected out of 3923 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 3923 atoms have been selected out of 3923 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 3923 atoms have been selected out of 3923 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, $kharm - 4)) X-PLOR> vector do (refx=x) (not resname ANI) X-PLOR> vector do (refy=y) (not resname ANI) X-PLOR> vector do (refz=z) (not resname ANI) X-PLOR> end loop heat X-PLOR> X-PLOR> X-PLOR> X-PLOR> ! refinement at high T: X-PLOR> constraints CONS> interaction (not resname ANI) (not resname ANI) weights * 1 dihed 3 end SELRPN: 3923 atoms have been selected out of 3923 SELRPN: 3923 atoms have been selected out of 3923 CONS> interaction ( resname ANI) ( resname ANI) weights * 1 end SELRPN: 0 atoms have been selected out of 3923 SELRPN: 0 atoms have been selected out of 3923 CONS> end X-PLOR> X-PLOR> vector do (harm = 0) (not resname ANI) SELRPN: 3923 atoms have been selected out of 3923 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 3923 atoms have been selected out of 3923 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 3923 atoms have been selected out of 3923 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 3923 atoms have been selected out of 3923 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= 11769 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 11.90859 -19.00519 -6.76421 velocity [A/ps] : -0.03859 0.01253 -0.00778 ang. mom. [amu A/ps] : 109657.82351 -11254.90229 135186.63930 kin. ener. [Kcal/mol] : 0.40004 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 11.90859 -19.00519 -6.76421 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 10290 exclusions, 3543 interactions(1-4) and 6747 GB exclusions NBONDS: found 377101 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)=37.044 E(kin)=5991.180 temperature=512.346 | | Etotal =-5954.136 grad(E)=37.116 E(BOND)=2050.207 E(ANGL)=1482.357 | | E(DIHE)=1917.826 E(IMPR)=98.327 E(VDW )=531.797 E(ELEC)=-12093.121 | | E(HARM)=0.000 E(CDIH)=10.368 E(NCS )=0.000 E(NOE )=48.102 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 376808 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 376819 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 376674 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 376600 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-347.926 E(kin)=5903.679 temperature=504.863 | | Etotal =-6251.605 grad(E)=36.729 E(BOND)=1972.085 E(ANGL)=1682.253 | | E(DIHE)=1577.073 E(IMPR)=131.401 E(VDW )=417.680 E(ELEC)=-12106.869 | | E(HARM)=0.000 E(CDIH)=14.541 E(NCS )=0.000 E(NOE )=60.231 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-147.676 E(kin)=5893.150 temperature=503.963 | | Etotal =-6040.825 grad(E)=36.661 E(BOND)=1995.549 E(ANGL)=1635.904 | | E(DIHE)=1718.205 E(IMPR)=122.345 E(VDW )=515.486 E(ELEC)=-12091.970 | | E(HARM)=0.000 E(CDIH)=12.166 E(NCS )=0.000 E(NOE )=51.491 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=77.953 E(kin)=68.517 temperature=5.859 | | Etotal =109.089 grad(E)=0.346 E(BOND)=49.651 E(ANGL)=69.648 | | E(DIHE)=98.273 E(IMPR)=11.491 E(VDW )=31.027 E(ELEC)=43.433 | | E(HARM)=0.000 E(CDIH)=2.826 E(NCS )=0.000 E(NOE )=5.406 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 376780 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 376924 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 377182 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 377410 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 377766 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-694.062 E(kin)=5862.307 temperature=501.325 | | Etotal =-6556.369 grad(E)=35.744 E(BOND)=1831.644 E(ANGL)=1735.864 | | E(DIHE)=1483.902 E(IMPR)=138.427 E(VDW )=344.947 E(ELEC)=-12177.317 | | E(HARM)=0.000 E(CDIH)=11.643 E(NCS )=0.000 E(NOE )=74.520 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-574.422 E(kin)=5887.202 temperature=503.454 | | Etotal =-6461.624 grad(E)=36.032 E(BOND)=1920.395 E(ANGL)=1703.920 | | E(DIHE)=1512.123 E(IMPR)=139.063 E(VDW )=300.234 E(ELEC)=-12106.809 | | E(HARM)=0.000 E(CDIH)=11.752 E(NCS )=0.000 E(NOE )=57.697 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=97.243 E(kin)=53.203 temperature=4.550 | | Etotal =88.393 grad(E)=0.304 E(BOND)=45.193 E(ANGL)=41.618 | | E(DIHE)=32.718 E(IMPR)=5.512 E(VDW )=53.018 E(ELEC)=38.924 | | E(HARM)=0.000 E(CDIH)=5.161 E(NCS )=0.000 E(NOE )=9.790 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-361.049 E(kin)=5890.176 temperature=503.708 | | Etotal =-6251.225 grad(E)=36.347 E(BOND)=1957.972 E(ANGL)=1669.912 | | E(DIHE)=1615.164 E(IMPR)=130.704 E(VDW )=407.860 E(ELEC)=-12099.390 | | E(HARM)=0.000 E(CDIH)=11.959 E(NCS )=0.000 E(NOE )=54.594 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=230.856 E(kin)=61.412 temperature=5.252 | | Etotal =232.647 grad(E)=0.453 E(BOND)=60.546 E(ANGL)=66.694 | | E(DIHE)=126.418 E(IMPR)=12.292 E(VDW )=116.061 E(ELEC)=41.902 | | E(HARM)=0.000 E(CDIH)=4.166 E(NCS )=0.000 E(NOE )=8.495 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 378144 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 378792 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 379320 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 379877 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 380688 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-1227.621 E(kin)=5911.777 temperature=505.556 | | Etotal =-7139.398 grad(E)=35.497 E(BOND)=1831.138 E(ANGL)=1733.576 | | E(DIHE)=1441.571 E(IMPR)=144.174 E(VDW )=408.725 E(ELEC)=-12766.559 | | E(HARM)=0.000 E(CDIH)=8.619 E(NCS )=0.000 E(NOE )=59.358 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-960.779 E(kin)=5915.428 temperature=505.868 | | Etotal =-6876.206 grad(E)=35.483 E(BOND)=1886.487 E(ANGL)=1689.660 | | E(DIHE)=1450.302 E(IMPR)=140.219 E(VDW )=370.282 E(ELEC)=-12494.227 | | E(HARM)=0.000 E(CDIH)=13.117 E(NCS )=0.000 E(NOE )=67.952 | | 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)=161.032 E(kin)=56.521 temperature=4.834 | | Etotal =171.763 grad(E)=0.555 E(BOND)=49.732 E(ANGL)=46.662 | | E(DIHE)=11.301 E(IMPR)=5.293 E(VDW )=29.022 E(ELEC)=162.241 | | E(HARM)=0.000 E(CDIH)=5.461 E(NCS )=0.000 E(NOE )=5.659 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-560.959 E(kin)=5898.593 temperature=504.428 | | Etotal =-6459.552 grad(E)=36.059 E(BOND)=1934.144 E(ANGL)=1676.495 | | E(DIHE)=1560.210 E(IMPR)=133.876 E(VDW )=395.334 E(ELEC)=-12231.002 | | E(HARM)=0.000 E(CDIH)=12.345 E(NCS )=0.000 E(NOE )=59.047 | | 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 150 steps ----------------------- | E(kin)+E(total)=352.280 E(kin)=60.999 temperature=5.216 | | Etotal =364.304 grad(E)=0.637 E(BOND)=66.362 E(ANGL)=61.464 | | E(DIHE)=129.370 E(IMPR)=11.410 E(VDW )=97.850 E(ELEC)=211.159 | | E(HARM)=0.000 E(CDIH)=4.670 E(NCS )=0.000 E(NOE )=9.922 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 381540 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 382363 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 383200 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 384348 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 385342 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-1323.025 E(kin)=5868.604 temperature=501.863 | | Etotal =-7191.629 grad(E)=35.052 E(BOND)=1820.165 E(ANGL)=1697.368 | | E(DIHE)=1404.471 E(IMPR)=164.909 E(VDW )=478.674 E(ELEC)=-12831.316 | | E(HARM)=0.000 E(CDIH)=9.943 E(NCS )=0.000 E(NOE )=64.157 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1275.975 E(kin)=5856.980 temperature=500.869 | | Etotal =-7132.954 grad(E)=35.064 E(BOND)=1846.669 E(ANGL)=1701.522 | | E(DIHE)=1407.676 E(IMPR)=155.355 E(VDW )=420.673 E(ELEC)=-12740.125 | | E(HARM)=0.000 E(CDIH)=13.635 E(NCS )=0.000 E(NOE )=61.640 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=30.898 E(kin)=58.955 temperature=5.042 | | Etotal =69.730 grad(E)=0.649 E(BOND)=40.571 E(ANGL)=47.640 | | E(DIHE)=15.415 E(IMPR)=6.485 E(VDW )=28.379 E(ELEC)=44.233 | | E(HARM)=0.000 E(CDIH)=3.330 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-739.713 E(kin)=5888.190 temperature=503.538 | | Etotal =-6627.903 grad(E)=35.810 E(BOND)=1912.275 E(ANGL)=1682.752 | | E(DIHE)=1522.077 E(IMPR)=139.245 E(VDW )=401.669 E(ELEC)=-12358.283 | | E(HARM)=0.000 E(CDIH)=12.668 E(NCS )=0.000 E(NOE )=59.695 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=434.941 E(kin)=63.121 temperature=5.398 | | Etotal =431.022 grad(E)=0.771 E(BOND)=71.757 E(ANGL)=59.314 | | E(DIHE)=130.286 E(IMPR)=13.952 E(VDW )=86.618 E(ELEC)=287.283 | | E(HARM)=0.000 E(CDIH)=4.409 E(NCS )=0.000 E(NOE )=9.355 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 386679 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 387992 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 388950 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 390116 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 391747 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 250 at 1.00000 ps -------------------------------- | E(kin)+E(total)=-1504.164 E(kin)=5900.208 temperature=504.566 | | Etotal =-7404.372 grad(E)=33.592 E(BOND)=1745.659 E(ANGL)=1666.750 | | E(DIHE)=1397.009 E(IMPR)=151.609 E(VDW )=409.362 E(ELEC)=-12849.776 | | E(HARM)=0.000 E(CDIH)=14.284 E(NCS )=0.000 E(NOE )=60.731 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1426.934 E(kin)=5866.557 temperature=501.688 | | Etotal =-7293.491 grad(E)=34.804 E(BOND)=1820.239 E(ANGL)=1694.194 | | E(DIHE)=1406.417 E(IMPR)=157.851 E(VDW )=436.252 E(ELEC)=-12880.733 | | E(HARM)=0.000 E(CDIH)=14.537 E(NCS )=0.000 E(NOE )=57.752 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=64.963 E(kin)=50.584 temperature=4.326 | | Etotal =78.470 grad(E)=0.536 E(BOND)=45.109 E(ANGL)=52.012 | | E(DIHE)=6.626 E(IMPR)=3.290 E(VDW )=23.062 E(ELEC)=30.526 | | E(HARM)=0.000 E(CDIH)=3.955 E(NCS )=0.000 E(NOE )=7.855 | | 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 250 steps ----------------------------- | E(kin)+E(total)=-877.157 E(kin)=5883.863 temperature=503.168 | | Etotal =-6761.020 grad(E)=35.609 E(BOND)=1893.868 E(ANGL)=1685.040 | | E(DIHE)=1498.945 E(IMPR)=142.967 E(VDW )=408.586 E(ELEC)=-12462.773 | | E(HARM)=0.000 E(CDIH)=13.041 E(NCS )=0.000 E(NOE )=59.306 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 250 steps ----------------------- | E(kin)+E(total)=477.228 E(kin)=61.433 temperature=5.254 | | Etotal =469.826 grad(E)=0.834 E(BOND)=76.691 E(ANGL)=58.108 | | E(DIHE)=125.414 E(IMPR)=14.604 E(VDW )=79.372 E(ELEC)=331.488 | | E(HARM)=0.000 E(CDIH)=4.386 E(NCS )=0.000 E(NOE )=9.108 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 393095 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 394842 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 396242 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 397920 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 300 at 1.20000 ps -------------------------------- | E(kin)+E(total)=-1691.409 E(kin)=5916.031 temperature=505.919 | | Etotal =-7607.439 grad(E)=34.153 E(BOND)=1839.826 E(ANGL)=1545.295 | | E(DIHE)=1413.161 E(IMPR)=154.863 E(VDW )=502.949 E(ELEC)=-13132.377 | | E(HARM)=0.000 E(CDIH)=9.639 E(NCS )=0.000 E(NOE )=59.204 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1570.805 E(kin)=5871.986 temperature=502.153 | | Etotal =-7442.791 grad(E)=34.742 E(BOND)=1809.777 E(ANGL)=1646.395 | | E(DIHE)=1395.054 E(IMPR)=156.019 E(VDW )=443.586 E(ELEC)=-12970.974 | | E(HARM)=0.000 E(CDIH)=16.060 E(NCS )=0.000 E(NOE )=61.291 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=82.844 E(kin)=56.194 temperature=4.806 | | Etotal =104.443 grad(E)=0.542 E(BOND)=37.200 E(ANGL)=46.660 | | E(DIHE)=12.417 E(IMPR)=6.907 E(VDW )=37.889 E(ELEC)=96.077 | | E(HARM)=0.000 E(CDIH)=5.036 E(NCS )=0.000 E(NOE )=7.184 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 300 steps ----------------------------- | E(kin)+E(total)=-992.765 E(kin)=5881.884 temperature=502.999 | | Etotal =-6874.649 grad(E)=35.464 E(BOND)=1879.853 E(ANGL)=1678.599 | | E(DIHE)=1481.630 E(IMPR)=145.142 E(VDW )=414.419 E(ELEC)=-12547.473 | | E(HARM)=0.000 E(CDIH)=13.544 E(NCS )=0.000 E(NOE )=59.637 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 300 steps ----------------------- | E(kin)+E(total)=507.700 E(kin)=60.753 temperature=5.195 | | Etotal =500.322 grad(E)=0.856 E(BOND)=78.192 E(ANGL)=58.173 | | E(DIHE)=120.963 E(IMPR)=14.469 E(VDW )=75.229 E(ELEC)=359.137 | | E(HARM)=0.000 E(CDIH)=4.640 E(NCS )=0.000 E(NOE )=8.847 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 399372 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 400742 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 402393 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 403737 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 405287 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 350 at 1.40000 ps -------------------------------- | E(kin)+E(total)=-1758.320 E(kin)=5867.047 temperature=501.730 | | Etotal =-7625.367 grad(E)=34.202 E(BOND)=1801.706 E(ANGL)=1601.795 | | E(DIHE)=1407.834 E(IMPR)=181.596 E(VDW )=558.395 E(ELEC)=-13257.205 | | E(HARM)=0.000 E(CDIH)=14.677 E(NCS )=0.000 E(NOE )=65.834 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1746.985 E(kin)=5853.735 temperature=500.592 | | Etotal =-7600.720 grad(E)=34.629 E(BOND)=1809.580 E(ANGL)=1628.139 | | E(DIHE)=1400.387 E(IMPR)=161.420 E(VDW )=539.242 E(ELEC)=-13216.539 | | E(HARM)=0.000 E(CDIH)=12.201 E(NCS )=0.000 E(NOE )=64.850 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=15.668 E(kin)=28.357 temperature=2.425 | | Etotal =26.012 grad(E)=0.240 E(BOND)=37.926 E(ANGL)=33.343 | | E(DIHE)=8.218 E(IMPR)=8.211 E(VDW )=22.423 E(ELEC)=45.803 | | E(HARM)=0.000 E(CDIH)=5.166 E(NCS )=0.000 E(NOE )=6.078 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 350 steps ----------------------------- | E(kin)+E(total)=-1100.511 E(kin)=5877.862 temperature=502.655 | | Etotal =-6978.373 grad(E)=35.345 E(BOND)=1869.814 E(ANGL)=1671.391 | | E(DIHE)=1470.023 E(IMPR)=147.467 E(VDW )=432.251 E(ELEC)=-12643.054 | | E(HARM)=0.000 E(CDIH)=13.353 E(NCS )=0.000 E(NOE )=60.382 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 350 steps ----------------------- | E(kin)+E(total)=539.098 E(kin)=58.099 temperature=4.968 | | Etotal =528.405 grad(E)=0.850 E(BOND)=77.787 E(ANGL)=58.062 | | E(DIHE)=115.584 E(IMPR)=14.883 E(VDW )=82.647 E(ELEC)=407.023 | | E(HARM)=0.000 E(CDIH)=4.742 E(NCS )=0.000 E(NOE )=8.701 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 406898 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 408453 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 410055 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 411684 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 413089 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 400 at 1.60000 ps -------------------------------- | E(kin)+E(total)=-1810.881 E(kin)=5878.294 temperature=502.692 | | Etotal =-7689.175 grad(E)=34.698 E(BOND)=1831.797 E(ANGL)=1615.923 | | E(DIHE)=1347.662 E(IMPR)=168.520 E(VDW )=454.612 E(ELEC)=-13179.665 | | E(HARM)=0.000 E(CDIH)=10.242 E(NCS )=0.000 E(NOE )=61.733 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1749.279 E(kin)=5854.794 temperature=500.683 | | Etotal =-7604.073 grad(E)=34.690 E(BOND)=1809.108 E(ANGL)=1669.389 | | E(DIHE)=1380.033 E(IMPR)=171.370 E(VDW )=507.211 E(ELEC)=-13210.784 | | E(HARM)=0.000 E(CDIH)=14.088 E(NCS )=0.000 E(NOE )=55.512 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=39.874 E(kin)=33.264 temperature=2.845 | | Etotal =55.742 grad(E)=0.239 E(BOND)=39.338 E(ANGL)=34.756 | | E(DIHE)=12.725 E(IMPR)=8.446 E(VDW )=42.073 E(ELEC)=40.943 | | E(HARM)=0.000 E(CDIH)=3.671 E(NCS )=0.000 E(NOE )=4.397 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 400 steps ----------------------------- | E(kin)+E(total)=-1181.607 E(kin)=5874.979 temperature=502.409 | | Etotal =-7056.586 grad(E)=35.263 E(BOND)=1862.226 E(ANGL)=1671.140 | | E(DIHE)=1458.775 E(IMPR)=150.455 E(VDW )=441.621 E(ELEC)=-12714.020 | | E(HARM)=0.000 E(CDIH)=13.444 E(NCS )=0.000 E(NOE )=59.773 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 400 steps ----------------------- | E(kin)+E(total)=548.208 E(kin)=56.126 temperature=4.800 | | Etotal =536.208 grad(E)=0.828 E(BOND)=76.752 E(ANGL)=55.689 | | E(DIHE)=112.230 E(IMPR)=16.286 E(VDW )=82.538 E(ELEC)=424.761 | | E(HARM)=0.000 E(CDIH)=4.628 E(NCS )=0.000 E(NOE )=8.441 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 414321 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 415756 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 417279 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 418755 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 450 at 1.80000 ps -------------------------------- | E(kin)+E(total)=-1870.311 E(kin)=5848.580 temperature=500.151 | | Etotal =-7718.891 grad(E)=34.564 E(BOND)=1825.511 E(ANGL)=1625.674 | | E(DIHE)=1366.132 E(IMPR)=162.535 E(VDW )=390.320 E(ELEC)=-13145.958 | | E(HARM)=0.000 E(CDIH)=10.920 E(NCS )=0.000 E(NOE )=45.975 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1871.998 E(kin)=5852.967 temperature=500.526 | | Etotal =-7724.964 grad(E)=34.534 E(BOND)=1790.685 E(ANGL)=1648.700 | | E(DIHE)=1348.550 E(IMPR)=165.347 E(VDW )=426.251 E(ELEC)=-13185.754 | | E(HARM)=0.000 E(CDIH)=13.281 E(NCS )=0.000 E(NOE )=67.976 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=21.031 E(kin)=36.355 temperature=3.109 | | Etotal =33.807 grad(E)=0.199 E(BOND)=39.584 E(ANGL)=35.638 | | E(DIHE)=13.353 E(IMPR)=4.445 E(VDW )=27.073 E(ELEC)=39.979 | | E(HARM)=0.000 E(CDIH)=3.114 E(NCS )=0.000 E(NOE )=10.110 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 450 steps ----------------------------- | E(kin)+E(total)=-1258.317 E(kin)=5872.533 temperature=502.200 | | Etotal =-7130.850 grad(E)=35.182 E(BOND)=1854.277 E(ANGL)=1668.647 | | E(DIHE)=1446.527 E(IMPR)=152.110 E(VDW )=439.913 E(ELEC)=-12766.435 | | E(HARM)=0.000 E(CDIH)=13.426 E(NCS )=0.000 E(NOE )=60.685 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 450 steps ----------------------- | E(kin)+E(total)=560.593 E(kin)=54.725 temperature=4.680 | | Etotal =547.559 grad(E)=0.816 E(BOND)=76.915 E(ANGL)=54.291 | | E(DIHE)=111.427 E(IMPR)=16.120 E(VDW )=78.488 E(ELEC)=427.237 | | E(HARM)=0.000 E(CDIH)=4.485 E(NCS )=0.000 E(NOE )=9.019 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 420520 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 422309 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 423866 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 425284 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 500 at 2.00000 ps -------------------------------- | E(kin)+E(total)=-1905.783 E(kin)=5784.057 temperature=494.633 | | Etotal =-7689.841 grad(E)=35.018 E(BOND)=1895.566 E(ANGL)=1608.957 | | E(DIHE)=1357.769 E(IMPR)=174.346 E(VDW )=373.669 E(ELEC)=-13179.373 | | E(HARM)=0.000 E(CDIH)=15.426 E(NCS )=0.000 E(NOE )=63.798 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1849.906 E(kin)=5850.510 temperature=500.316 | | Etotal =-7700.416 grad(E)=34.636 E(BOND)=1797.363 E(ANGL)=1657.039 | | E(DIHE)=1357.398 E(IMPR)=170.854 E(VDW )=398.267 E(ELEC)=-13146.973 | | E(HARM)=0.000 E(CDIH)=13.284 E(NCS )=0.000 E(NOE )=52.353 | | 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)=33.795 E(kin)=40.224 temperature=3.440 | | Etotal =51.903 grad(E)=0.246 E(BOND)=45.119 E(ANGL)=30.006 | | E(DIHE)=7.176 E(IMPR)=5.017 E(VDW )=15.945 E(ELEC)=30.977 | | E(HARM)=0.000 E(CDIH)=5.887 E(NCS )=0.000 E(NOE )=8.438 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 500 steps ----------------------------- | E(kin)+E(total)=-1317.476 E(kin)=5870.331 temperature=502.011 | | Etotal =-7187.807 grad(E)=35.127 E(BOND)=1848.585 E(ANGL)=1667.486 | | E(DIHE)=1437.614 E(IMPR)=153.984 E(VDW )=435.748 E(ELEC)=-12804.489 | | E(HARM)=0.000 E(CDIH)=13.412 E(NCS )=0.000 E(NOE )=59.851 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 500 steps ----------------------- | E(kin)+E(total)=560.759 E(kin)=53.859 temperature=4.606 | | Etotal =547.087 grad(E)=0.795 E(BOND)=76.285 E(ANGL)=52.488 | | E(DIHE)=109.061 E(IMPR)=16.371 E(VDW )=75.669 E(ELEC)=421.197 | | E(HARM)=0.000 E(CDIH)=4.645 E(NCS )=0.000 E(NOE )=9.304 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 426814 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 428323 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 429883 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 431089 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 432668 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 550 at 2.20000 ps -------------------------------- | E(kin)+E(total)=-1916.366 E(kin)=5861.912 temperature=501.291 | | Etotal =-7778.279 grad(E)=34.747 E(BOND)=1848.399 E(ANGL)=1702.520 | | E(DIHE)=1359.039 E(IMPR)=177.782 E(VDW )=416.887 E(ELEC)=-13355.371 | | E(HARM)=0.000 E(CDIH)=13.006 E(NCS )=0.000 E(NOE )=59.459 | | 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)=-1892.323 E(kin)=5850.063 temperature=500.278 | | Etotal =-7742.386 grad(E)=34.581 E(BOND)=1799.303 E(ANGL)=1656.033 | | E(DIHE)=1363.227 E(IMPR)=170.074 E(VDW )=391.438 E(ELEC)=-13191.913 | | E(HARM)=0.000 E(CDIH)=13.444 E(NCS )=0.000 E(NOE )=56.008 | | 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 50 steps ----------------------- | E(kin)+E(total)=8.322 E(kin)=26.635 temperature=2.278 | | Etotal =28.800 grad(E)=0.187 E(BOND)=51.119 E(ANGL)=38.366 | | E(DIHE)=10.605 E(IMPR)=6.621 E(VDW )=33.451 E(ELEC)=78.742 | | E(HARM)=0.000 E(CDIH)=3.588 E(NCS )=0.000 E(NOE )=7.620 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 550 steps ----------------------------- | E(kin)+E(total)=-1369.735 E(kin)=5868.488 temperature=501.854 | | Etotal =-7238.223 grad(E)=35.078 E(BOND)=1844.105 E(ANGL)=1666.445 | | E(DIHE)=1430.852 E(IMPR)=155.447 E(VDW )=431.720 E(ELEC)=-12839.709 | | E(HARM)=0.000 E(CDIH)=13.415 E(NCS )=0.000 E(NOE )=59.502 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 550 steps ----------------------- | E(kin)+E(total)=559.625 E(kin)=52.302 temperature=4.473 | | Etotal =545.517 grad(E)=0.777 E(BOND)=75.688 E(ANGL)=51.470 | | E(DIHE)=106.210 E(IMPR)=16.402 E(VDW )=73.955 E(ELEC)=417.430 | | E(HARM)=0.000 E(CDIH)=4.559 E(NCS )=0.000 E(NOE )=9.230 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 434064 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 435803 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 437308 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 438563 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 440290 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 600 at 2.40000 ps -------------------------------- | E(kin)+E(total)=-2025.160 E(kin)=5800.939 temperature=496.077 | | Etotal =-7826.099 grad(E)=34.851 E(BOND)=1829.395 E(ANGL)=1662.874 | | E(DIHE)=1344.009 E(IMPR)=172.825 E(VDW )=438.046 E(ELEC)=-13346.456 | | E(HARM)=0.000 E(CDIH)=9.487 E(NCS )=0.000 E(NOE )=63.720 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2031.628 E(kin)=5858.217 temperature=500.975 | | Etotal =-7889.844 grad(E)=34.472 E(BOND)=1789.396 E(ANGL)=1637.890 | | E(DIHE)=1340.962 E(IMPR)=167.588 E(VDW )=407.223 E(ELEC)=-13304.220 | | E(HARM)=0.000 E(CDIH)=13.433 E(NCS )=0.000 E(NOE )=57.884 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=49.182 E(kin)=47.718 temperature=4.081 | | Etotal =54.255 grad(E)=0.340 E(BOND)=52.131 E(ANGL)=37.994 | | E(DIHE)=11.290 E(IMPR)=9.392 E(VDW )=25.578 E(ELEC)=41.853 | | E(HARM)=0.000 E(CDIH)=4.151 E(NCS )=0.000 E(NOE )=11.820 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 600 steps ----------------------------- | E(kin)+E(total)=-1424.892 E(kin)=5867.632 temperature=501.780 | | Etotal =-7292.525 grad(E)=35.027 E(BOND)=1839.546 E(ANGL)=1664.065 | | E(DIHE)=1423.361 E(IMPR)=156.459 E(VDW )=429.679 E(ELEC)=-12878.418 | | E(HARM)=0.000 E(CDIH)=13.416 E(NCS )=0.000 E(NOE )=59.367 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 600 steps ----------------------- | E(kin)+E(total)=566.348 E(kin)=52.013 temperature=4.448 | | Etotal =552.694 grad(E)=0.768 E(BOND)=75.541 E(ANGL)=51.098 | | E(DIHE)=104.730 E(IMPR)=16.286 E(VDW )=71.512 E(ELEC)=419.947 | | E(HARM)=0.000 E(CDIH)=4.526 E(NCS )=0.000 E(NOE )=9.484 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 441794 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 443390 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 444509 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 445904 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 650 at 2.60000 ps -------------------------------- | E(kin)+E(total)=-1939.431 E(kin)=5836.087 temperature=499.083 | | Etotal =-7775.519 grad(E)=34.580 E(BOND)=1819.244 E(ANGL)=1613.627 | | E(DIHE)=1324.525 E(IMPR)=164.271 E(VDW )=365.826 E(ELEC)=-13143.163 | | E(HARM)=0.000 E(CDIH)=19.641 E(NCS )=0.000 E(NOE )=60.511 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1958.702 E(kin)=5837.292 temperature=499.186 | | Etotal =-7795.994 grad(E)=34.622 E(BOND)=1794.922 E(ANGL)=1646.650 | | E(DIHE)=1336.419 E(IMPR)=165.139 E(VDW )=404.494 E(ELEC)=-13208.621 | | E(HARM)=0.000 E(CDIH)=11.438 E(NCS )=0.000 E(NOE )=53.565 | | 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)=20.420 E(kin)=37.830 temperature=3.235 | | Etotal =36.227 grad(E)=0.301 E(BOND)=51.951 E(ANGL)=38.971 | | E(DIHE)=7.953 E(IMPR)=5.630 E(VDW )=27.303 E(ELEC)=61.064 | | E(HARM)=0.000 E(CDIH)=2.737 E(NCS )=0.000 E(NOE )=8.600 | | 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 650 steps ----------------------------- | E(kin)+E(total)=-1465.955 E(kin)=5865.298 temperature=501.581 | | Etotal =-7331.253 grad(E)=34.996 E(BOND)=1836.113 E(ANGL)=1662.726 | | E(DIHE)=1416.673 E(IMPR)=157.126 E(VDW )=427.742 E(ELEC)=-12903.819 | | E(HARM)=0.000 E(CDIH)=13.264 E(NCS )=0.000 E(NOE )=58.921 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 650 steps ----------------------- | E(kin)+E(total)=562.443 E(kin)=51.698 temperature=4.421 | | Etotal =547.788 grad(E)=0.751 E(BOND)=74.943 E(ANGL)=50.483 | | E(DIHE)=103.278 E(IMPR)=15.894 E(VDW )=69.447 E(ELEC)=413.302 | | E(HARM)=0.000 E(CDIH)=4.446 E(NCS )=0.000 E(NOE )=9.545 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 447259 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 448427 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 449703 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 451134 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 452297 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 700 at 2.80000 ps -------------------------------- | E(kin)+E(total)=-2047.942 E(kin)=5852.214 temperature=500.462 | | Etotal =-7900.156 grad(E)=34.268 E(BOND)=1815.066 E(ANGL)=1622.997 | | E(DIHE)=1356.592 E(IMPR)=173.909 E(VDW )=306.663 E(ELEC)=-13233.399 | | E(HARM)=0.000 E(CDIH)=15.989 E(NCS )=0.000 E(NOE )=42.029 | | 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)=-1950.307 E(kin)=5859.526 temperature=501.087 | | Etotal =-7809.833 grad(E)=34.622 E(BOND)=1786.964 E(ANGL)=1638.739 | | E(DIHE)=1348.506 E(IMPR)=167.278 E(VDW )=286.721 E(ELEC)=-13101.091 | | E(HARM)=0.000 E(CDIH)=14.745 E(NCS )=0.000 E(NOE )=48.305 | | 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)=50.817 E(kin)=46.109 temperature=3.943 | | Etotal =73.707 grad(E)=0.386 E(BOND)=45.386 E(ANGL)=27.196 | | E(DIHE)=9.502 E(IMPR)=4.625 E(VDW )=36.016 E(ELEC)=74.496 | | E(HARM)=0.000 E(CDIH)=3.562 E(NCS )=0.000 E(NOE )=6.513 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 700 steps ----------------------------- | E(kin)+E(total)=-1500.551 E(kin)=5864.886 temperature=501.546 | | Etotal =-7365.437 grad(E)=34.969 E(BOND)=1832.603 E(ANGL)=1661.012 | | E(DIHE)=1411.804 E(IMPR)=157.852 E(VDW )=417.669 E(ELEC)=-12917.910 | | E(HARM)=0.000 E(CDIH)=13.370 E(NCS )=0.000 E(NOE )=58.163 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 700 steps ----------------------- | E(kin)+E(total)=556.319 E(kin)=51.341 temperature=4.390 | | Etotal =542.418 grad(E)=0.737 E(BOND)=74.315 E(ANGL)=49.573 | | E(DIHE)=101.089 E(IMPR)=15.586 E(VDW )=76.747 E(ELEC)=401.988 | | E(HARM)=0.000 E(CDIH)=4.405 E(NCS )=0.000 E(NOE )=9.752 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 453222 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 454449 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 455750 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 457021 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 458150 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 750 at 3.00000 ps -------------------------------- | E(kin)+E(total)=-2137.190 E(kin)=5863.695 temperature=501.444 | | Etotal =-8000.885 grad(E)=33.809 E(BOND)=1791.793 E(ANGL)=1583.863 | | E(DIHE)=1314.918 E(IMPR)=163.789 E(VDW )=383.377 E(ELEC)=-13299.077 | | E(HARM)=0.000 E(CDIH)=8.399 E(NCS )=0.000 E(NOE )=52.053 | | 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)=-2074.573 E(kin)=5858.140 temperature=500.969 | | Etotal =-7932.713 grad(E)=34.421 E(BOND)=1782.114 E(ANGL)=1659.521 | | E(DIHE)=1339.642 E(IMPR)=164.104 E(VDW )=327.684 E(ELEC)=-13269.258 | | E(HARM)=0.000 E(CDIH)=11.647 E(NCS )=0.000 E(NOE )=51.833 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=32.920 E(kin)=44.085 temperature=3.770 | | Etotal =56.995 grad(E)=0.436 E(BOND)=42.824 E(ANGL)=34.503 | | E(DIHE)=19.642 E(IMPR)=2.482 E(VDW )=25.832 E(ELEC)=59.389 | | E(HARM)=0.000 E(CDIH)=3.290 E(NCS )=0.000 E(NOE )=6.887 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 750 steps ----------------------------- | E(kin)+E(total)=-1538.819 E(kin)=5864.436 temperature=501.507 | | Etotal =-7403.256 grad(E)=34.933 E(BOND)=1829.237 E(ANGL)=1660.913 | | E(DIHE)=1406.993 E(IMPR)=158.268 E(VDW )=411.670 E(ELEC)=-12941.333 | | E(HARM)=0.000 E(CDIH)=13.255 E(NCS )=0.000 E(NOE )=57.741 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 750 steps ----------------------- | E(kin)+E(total)=556.266 E(kin)=50.917 temperature=4.354 | | Etotal =542.994 grad(E)=0.734 E(BOND)=73.725 E(ANGL)=48.715 | | E(DIHE)=99.436 E(IMPR)=15.152 E(VDW )=77.754 E(ELEC)=398.419 | | E(HARM)=0.000 E(CDIH)=4.361 E(NCS )=0.000 E(NOE )=9.717 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 459349 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 460319 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 461350 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 462554 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 800 at 3.20000 ps -------------------------------- | E(kin)+E(total)=-2053.021 E(kin)=5847.665 temperature=500.073 | | Etotal =-7900.686 grad(E)=34.205 E(BOND)=1750.557 E(ANGL)=1617.503 | | E(DIHE)=1311.311 E(IMPR)=146.855 E(VDW )=318.431 E(ELEC)=-13122.820 | | E(HARM)=0.000 E(CDIH)=23.318 E(NCS )=0.000 E(NOE )=54.160 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-2071.594 E(kin)=5836.231 temperature=499.095 | | Etotal =-7907.825 grad(E)=34.495 E(BOND)=1782.854 E(ANGL)=1647.971 | | E(DIHE)=1308.456 E(IMPR)=161.446 E(VDW )=365.072 E(ELEC)=-13238.017 | | E(HARM)=0.000 E(CDIH)=15.355 E(NCS )=0.000 E(NOE )=49.038 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=28.207 E(kin)=41.750 temperature=3.570 | | Etotal =46.492 grad(E)=0.401 E(BOND)=43.062 E(ANGL)=28.553 | | E(DIHE)=8.277 E(IMPR)=5.442 E(VDW )=44.006 E(ELEC)=66.075 | | E(HARM)=0.000 E(CDIH)=3.993 E(NCS )=0.000 E(NOE )=9.414 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 800 steps ----------------------------- | E(kin)+E(total)=-1572.118 E(kin)=5862.674 temperature=501.356 | | Etotal =-7434.791 grad(E)=34.905 E(BOND)=1826.338 E(ANGL)=1660.104 | | E(DIHE)=1400.835 E(IMPR)=158.467 E(VDW )=408.757 E(ELEC)=-12959.876 | | E(HARM)=0.000 E(CDIH)=13.386 E(NCS )=0.000 E(NOE )=57.197 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 800 steps ----------------------- | E(kin)+E(total)=553.872 E(kin)=50.853 temperature=4.349 | | Etotal =539.878 grad(E)=0.725 E(BOND)=73.059 E(ANGL)=47.808 | | E(DIHE)=99.211 E(IMPR)=14.754 E(VDW )=76.916 E(ELEC)=392.743 | | E(HARM)=0.000 E(CDIH)=4.368 E(NCS )=0.000 E(NOE )=9.924 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 463581 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 464584 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 465382 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 466385 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 850 at 3.40000 ps -------------------------------- | E(kin)+E(total)=-2028.458 E(kin)=5891.162 temperature=503.793 | | Etotal =-7919.620 grad(E)=34.341 E(BOND)=1755.376 E(ANGL)=1653.531 | | E(DIHE)=1334.140 E(IMPR)=163.014 E(VDW )=288.240 E(ELEC)=-13184.148 | | E(HARM)=0.000 E(CDIH)=15.328 E(NCS )=0.000 E(NOE )=54.900 | | 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)=-2072.037 E(kin)=5845.844 temperature=499.917 | | Etotal =-7917.881 grad(E)=34.479 E(BOND)=1781.990 E(ANGL)=1627.405 | | E(DIHE)=1323.014 E(IMPR)=151.464 E(VDW )=339.119 E(ELEC)=-13215.667 | | E(HARM)=0.000 E(CDIH)=11.978 E(NCS )=0.000 E(NOE )=62.816 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=30.507 E(kin)=53.755 temperature=4.597 | | Etotal =58.177 grad(E)=0.354 E(BOND)=45.233 E(ANGL)=33.620 | | E(DIHE)=14.824 E(IMPR)=5.973 E(VDW )=24.280 E(ELEC)=34.350 | | E(HARM)=0.000 E(CDIH)=5.755 E(NCS )=0.000 E(NOE )=8.096 | | 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 850 steps ----------------------------- | E(kin)+E(total)=-1601.525 E(kin)=5861.684 temperature=501.272 | | Etotal =-7463.208 grad(E)=34.880 E(BOND)=1823.729 E(ANGL)=1658.181 | | E(DIHE)=1396.257 E(IMPR)=158.055 E(VDW )=404.661 E(ELEC)=-12974.922 | | E(HARM)=0.000 E(CDIH)=13.304 E(NCS )=0.000 E(NOE )=57.527 | | 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 850 steps ----------------------- | E(kin)+E(total)=550.109 E(kin)=51.182 temperature=4.377 | | Etotal =536.136 grad(E)=0.716 E(BOND)=72.477 E(ANGL)=47.716 | | E(DIHE)=98.041 E(IMPR)=14.480 E(VDW )=76.624 E(ELEC)=385.831 | | E(HARM)=0.000 E(CDIH)=4.474 E(NCS )=0.000 E(NOE )=9.915 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 467277 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 468181 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 468782 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 469317 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 470280 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 900 at 3.60000 ps -------------------------------- | E(kin)+E(total)=-2156.414 E(kin)=5791.878 temperature=495.302 | | Etotal =-7948.293 grad(E)=34.842 E(BOND)=1795.202 E(ANGL)=1608.626 | | E(DIHE)=1343.652 E(IMPR)=155.267 E(VDW )=361.406 E(ELEC)=-13271.189 | | E(HARM)=0.000 E(CDIH)=11.130 E(NCS )=0.000 E(NOE )=47.614 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2101.480 E(kin)=5861.941 temperature=501.294 | | Etotal =-7963.421 grad(E)=34.378 E(BOND)=1772.435 E(ANGL)=1626.653 | | E(DIHE)=1333.013 E(IMPR)=160.954 E(VDW )=323.725 E(ELEC)=-13244.413 | | E(HARM)=0.000 E(CDIH)=13.450 E(NCS )=0.000 E(NOE )=50.763 | | 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 50 steps ----------------------- | E(kin)+E(total)=36.691 E(kin)=24.971 temperature=2.135 | | Etotal =41.175 grad(E)=0.253 E(BOND)=39.860 E(ANGL)=31.023 | | E(DIHE)=10.432 E(IMPR)=3.681 E(VDW )=30.960 E(ELEC)=54.673 | | E(HARM)=0.000 E(CDIH)=3.572 E(NCS )=0.000 E(NOE )=5.327 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 900 steps ----------------------------- | E(kin)+E(total)=-1629.300 E(kin)=5861.698 temperature=501.273 | | Etotal =-7490.998 grad(E)=34.852 E(BOND)=1820.879 E(ANGL)=1656.429 | | E(DIHE)=1392.744 E(IMPR)=158.216 E(VDW )=400.165 E(ELEC)=-12989.894 | | E(HARM)=0.000 E(CDIH)=13.312 E(NCS )=0.000 E(NOE )=57.151 | | 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 900 steps ----------------------- | E(kin)+E(total)=546.806 E(kin)=50.087 temperature=4.283 | | Etotal =533.569 grad(E)=0.708 E(BOND)=72.023 E(ANGL)=47.497 | | E(DIHE)=96.405 E(IMPR)=14.115 E(VDW )=77.085 E(ELEC)=380.226 | | E(HARM)=0.000 E(CDIH)=4.429 E(NCS )=0.000 E(NOE )=9.840 | | 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 470906 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 471315 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 471525 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 471906 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 950 at 3.80000 ps -------------------------------- | E(kin)+E(total)=-2182.900 E(kin)=5857.118 temperature=500.881 | | Etotal =-8040.018 grad(E)=34.184 E(BOND)=1751.995 E(ANGL)=1647.209 | | E(DIHE)=1329.765 E(IMPR)=167.487 E(VDW )=270.218 E(ELEC)=-13262.780 | | E(HARM)=0.000 E(CDIH)=10.187 E(NCS )=0.000 E(NOE )=45.902 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2192.638 E(kin)=5850.862 temperature=500.346 | | Etotal =-8043.500 grad(E)=34.119 E(BOND)=1754.242 E(ANGL)=1609.727 | | E(DIHE)=1319.714 E(IMPR)=163.527 E(VDW )=310.159 E(ELEC)=-13270.873 | | E(HARM)=0.000 E(CDIH)=15.693 E(NCS )=0.000 E(NOE )=54.310 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=33.877 E(kin)=39.266 temperature=3.358 | | Etotal =49.677 grad(E)=0.406 E(BOND)=39.174 E(ANGL)=25.984 | | E(DIHE)=10.559 E(IMPR)=4.763 E(VDW )=22.974 E(ELEC)=29.222 | | E(HARM)=0.000 E(CDIH)=3.694 E(NCS )=0.000 E(NOE )=7.382 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 950 steps ----------------------------- | E(kin)+E(total)=-1658.949 E(kin)=5861.128 temperature=501.224 | | Etotal =-7520.077 grad(E)=34.814 E(BOND)=1817.372 E(ANGL)=1653.971 | | E(DIHE)=1388.900 E(IMPR)=158.496 E(VDW )=395.427 E(ELEC)=-13004.682 | | E(HARM)=0.000 E(CDIH)=13.437 E(NCS )=0.000 E(NOE )=57.002 | | 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 950 steps ----------------------- | E(kin)+E(total)=546.941 E(kin)=49.635 temperature=4.245 | | Etotal =533.912 grad(E)=0.714 E(BOND)=72.225 E(ANGL)=47.765 | | E(DIHE)=95.271 E(IMPR)=13.832 E(VDW )=77.853 E(ELEC)=375.426 | | E(HARM)=0.000 E(CDIH)=4.425 E(NCS )=0.000 E(NOE )=9.746 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 472298 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 472537 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 472976 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 473322 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 473893 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1000 at 4.00000 ps -------------------------------- | E(kin)+E(total)=-2102.392 E(kin)=5862.537 temperature=501.345 | | Etotal =-7964.929 grad(E)=33.824 E(BOND)=1714.122 E(ANGL)=1718.505 | | E(DIHE)=1328.583 E(IMPR)=164.744 E(VDW )=237.616 E(ELEC)=-13186.361 | | E(HARM)=0.000 E(CDIH)=12.580 E(NCS )=0.000 E(NOE )=45.283 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2145.231 E(kin)=5836.142 temperature=499.087 | | Etotal =-7981.373 grad(E)=34.090 E(BOND)=1750.538 E(ANGL)=1647.208 | | E(DIHE)=1327.862 E(IMPR)=165.414 E(VDW )=236.386 E(ELEC)=-13165.748 | | E(HARM)=0.000 E(CDIH)=13.218 E(NCS )=0.000 E(NOE )=43.748 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=32.388 E(kin)=30.298 temperature=2.591 | | Etotal =43.120 grad(E)=0.251 E(BOND)=36.114 E(ANGL)=35.777 | | E(DIHE)=9.821 E(IMPR)=3.689 E(VDW )=29.978 E(ELEC)=50.773 | | E(HARM)=0.000 E(CDIH)=3.347 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 | ------------------------------------------------------------------------------- --------------- averages for last 1000 steps ----------------------------- | E(kin)+E(total)=-1683.263 E(kin)=5859.878 temperature=501.117 | | Etotal =-7543.142 grad(E)=34.778 E(BOND)=1814.031 E(ANGL)=1653.633 | | E(DIHE)=1385.848 E(IMPR)=158.842 E(VDW )=387.475 E(ELEC)=-13012.735 | | E(HARM)=0.000 E(CDIH)=13.426 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 1000 steps ----------------------- | E(kin)+E(total)=543.573 E(kin)=49.153 temperature=4.203 | | Etotal =530.104 grad(E)=0.716 E(BOND)=72.340 E(ANGL)=47.261 | | E(DIHE)=93.832 E(IMPR)=13.591 E(VDW )=83.692 E(ELEC)=367.775 | | E(HARM)=0.000 E(CDIH)=4.378 E(NCS )=0.000 E(NOE )=10.020 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 474135 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 474354 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 474660 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 474864 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 475272 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1050 at 4.20000 ps -------------------------------- | E(kin)+E(total)=-2193.286 E(kin)=5856.667 temperature=500.843 | | Etotal =-8049.953 grad(E)=33.761 E(BOND)=1698.798 E(ANGL)=1656.189 | | E(DIHE)=1335.450 E(IMPR)=157.545 E(VDW )=353.475 E(ELEC)=-13324.089 | | E(HARM)=0.000 E(CDIH)=17.101 E(NCS )=0.000 E(NOE )=55.578 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2154.377 E(kin)=5858.061 temperature=500.962 | | Etotal =-8012.438 grad(E)=34.086 E(BOND)=1751.318 E(ANGL)=1672.700 | | E(DIHE)=1322.931 E(IMPR)=157.357 E(VDW )=246.165 E(ELEC)=-13233.408 | | E(HARM)=0.000 E(CDIH)=12.465 E(NCS )=0.000 E(NOE )=58.035 | | 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)=29.174 E(kin)=26.471 temperature=2.264 | | Etotal =35.665 grad(E)=0.253 E(BOND)=37.057 E(ANGL)=27.501 | | E(DIHE)=12.276 E(IMPR)=5.016 E(VDW )=49.189 E(ELEC)=57.304 | | E(HARM)=0.000 E(CDIH)=3.742 E(NCS )=0.000 E(NOE )=3.965 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1050 steps ----------------------------- | E(kin)+E(total)=-1705.697 E(kin)=5859.792 temperature=501.110 | | Etotal =-7565.489 grad(E)=34.745 E(BOND)=1811.044 E(ANGL)=1654.541 | | E(DIHE)=1382.852 E(IMPR)=158.771 E(VDW )=380.746 E(ELEC)=-13023.244 | | E(HARM)=0.000 E(CDIH)=13.380 E(NCS )=0.000 E(NOE )=56.420 | | 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 1050 steps ----------------------- | E(kin)+E(total)=539.915 E(kin)=48.317 temperature=4.132 | | Etotal =526.951 grad(E)=0.716 E(BOND)=72.302 E(ANGL)=46.688 | | E(DIHE)=92.585 E(IMPR)=13.313 E(VDW )=87.702 E(ELEC)=362.191 | | E(HARM)=0.000 E(CDIH)=4.355 E(NCS )=0.000 E(NOE )=9.823 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 475443 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 475612 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 475501 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 475754 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1100 at 4.40000 ps -------------------------------- | E(kin)+E(total)=-2234.289 E(kin)=5815.347 temperature=497.309 | | Etotal =-8049.635 grad(E)=34.341 E(BOND)=1707.259 E(ANGL)=1649.070 | | E(DIHE)=1333.151 E(IMPR)=157.806 E(VDW )=229.933 E(ELEC)=-13188.277 | | E(HARM)=0.000 E(CDIH)=10.932 E(NCS )=0.000 E(NOE )=50.491 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2210.876 E(kin)=5852.420 temperature=500.479 | | Etotal =-8063.296 grad(E)=33.998 E(BOND)=1746.417 E(ANGL)=1652.079 | | E(DIHE)=1341.929 E(IMPR)=167.754 E(VDW )=290.048 E(ELEC)=-13322.444 | | E(HARM)=0.000 E(CDIH)=11.721 E(NCS )=0.000 E(NOE )=49.199 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=39.546 E(kin)=42.602 temperature=3.643 | | Etotal =57.108 grad(E)=0.415 E(BOND)=39.478 E(ANGL)=34.160 | | E(DIHE)=5.017 E(IMPR)=8.216 E(VDW )=54.763 E(ELEC)=69.328 | | E(HARM)=0.000 E(CDIH)=3.906 E(NCS )=0.000 E(NOE )=8.296 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1100 steps ----------------------------- | E(kin)+E(total)=-1728.660 E(kin)=5859.457 temperature=501.081 | | Etotal =-7588.117 grad(E)=34.711 E(BOND)=1808.107 E(ANGL)=1654.429 | | E(DIHE)=1380.992 E(IMPR)=159.179 E(VDW )=376.624 E(ELEC)=-13036.844 | | E(HARM)=0.000 E(CDIH)=13.305 E(NCS )=0.000 E(NOE )=56.092 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1100 steps ----------------------- | E(kin)+E(total)=537.961 E(kin)=48.096 temperature=4.113 | | Etotal =525.315 grad(E)=0.722 E(BOND)=72.402 E(ANGL)=46.195 | | E(DIHE)=90.863 E(IMPR)=13.257 E(VDW )=88.517 E(ELEC)=359.614 | | E(HARM)=0.000 E(CDIH)=4.349 E(NCS )=0.000 E(NOE )=9.874 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 476070 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 476037 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 476198 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 476075 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1150 at 4.60000 ps -------------------------------- | E(kin)+E(total)=-2260.053 E(kin)=5801.784 temperature=496.149 | | Etotal =-8061.837 grad(E)=34.733 E(BOND)=1770.007 E(ANGL)=1667.957 | | E(DIHE)=1326.969 E(IMPR)=160.964 E(VDW )=228.913 E(ELEC)=-13278.171 | | E(HARM)=0.000 E(CDIH)=11.495 E(NCS )=0.000 E(NOE )=50.030 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2212.003 E(kin)=5850.517 temperature=500.317 | | Etotal =-8062.519 grad(E)=34.129 E(BOND)=1753.537 E(ANGL)=1610.832 | | E(DIHE)=1337.913 E(IMPR)=160.065 E(VDW )=243.420 E(ELEC)=-13227.876 | | E(HARM)=0.000 E(CDIH)=10.326 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)=19.513 E(kin)=40.514 temperature=3.465 | | Etotal =45.373 grad(E)=0.312 E(BOND)=43.569 E(ANGL)=32.451 | | E(DIHE)=6.206 E(IMPR)=3.552 E(VDW )=30.975 E(ELEC)=59.966 | | E(HARM)=0.000 E(CDIH)=3.522 E(NCS )=0.000 E(NOE )=6.154 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1150 steps ----------------------------- | E(kin)+E(total)=-1749.675 E(kin)=5859.068 temperature=501.048 | | Etotal =-7608.743 grad(E)=34.686 E(BOND)=1805.734 E(ANGL)=1652.533 | | E(DIHE)=1379.119 E(IMPR)=159.218 E(VDW )=370.832 E(ELEC)=-13045.149 | | E(HARM)=0.000 E(CDIH)=13.175 E(NCS )=0.000 E(NOE )=55.795 | | E(COUP)=0.000 E(CARB)=0.000 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)=535.305 E(kin)=47.826 temperature=4.090 | | Etotal =522.883 grad(E)=0.719 E(BOND)=72.253 E(ANGL)=46.540 | | E(DIHE)=89.309 E(IMPR)=12.988 E(VDW )=90.963 E(ELEC)=354.081 | | E(HARM)=0.000 E(CDIH)=4.359 E(NCS )=0.000 E(NOE )=9.841 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 476259 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 476328 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 476315 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 476250 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 476117 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1200 at 4.80000 ps -------------------------------- | E(kin)+E(total)=-2215.504 E(kin)=5883.681 temperature=503.153 | | Etotal =-8099.185 grad(E)=33.995 E(BOND)=1716.886 E(ANGL)=1622.055 | | E(DIHE)=1316.756 E(IMPR)=168.464 E(VDW )=265.977 E(ELEC)=-13262.984 | | E(HARM)=0.000 E(CDIH)=11.702 E(NCS )=0.000 E(NOE )=61.960 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2257.157 E(kin)=5842.218 temperature=499.607 | | Etotal =-8099.374 grad(E)=34.047 E(BOND)=1748.226 E(ANGL)=1618.809 | | E(DIHE)=1327.606 E(IMPR)=164.492 E(VDW )=251.452 E(ELEC)=-13272.833 | | E(HARM)=0.000 E(CDIH)=12.517 E(NCS )=0.000 E(NOE )=50.357 | | 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)=23.852 E(kin)=32.876 temperature=2.811 | | Etotal =42.236 grad(E)=0.345 E(BOND)=38.673 E(ANGL)=27.157 | | E(DIHE)=12.258 E(IMPR)=3.631 E(VDW )=37.770 E(ELEC)=33.082 | | E(HARM)=0.000 E(CDIH)=3.908 E(NCS )=0.000 E(NOE )=4.380 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1200 steps ----------------------------- | E(kin)+E(total)=-1770.820 E(kin)=5858.366 temperature=500.988 | | Etotal =-7629.186 grad(E)=34.659 E(BOND)=1803.338 E(ANGL)=1651.128 | | E(DIHE)=1376.972 E(IMPR)=159.437 E(VDW )=365.858 E(ELEC)=-13054.636 | | E(HARM)=0.000 E(CDIH)=13.148 E(NCS )=0.000 E(NOE )=55.568 | | 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 1200 steps ----------------------- | E(kin)+E(total)=533.778 E(kin)=47.418 temperature=4.055 | | Etotal =521.250 grad(E)=0.719 E(BOND)=72.093 E(ANGL)=46.389 | | E(DIHE)=88.068 E(IMPR)=12.779 E(VDW )=92.509 E(ELEC)=349.664 | | E(HARM)=0.000 E(CDIH)=4.343 E(NCS )=0.000 E(NOE )=9.736 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 476167 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 476114 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 476002 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 475781 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1250 at 5.00000 ps -------------------------------- | E(kin)+E(total)=-2303.901 E(kin)=5870.455 temperature=502.022 | | Etotal =-8174.356 grad(E)=33.521 E(BOND)=1714.039 E(ANGL)=1622.906 | | E(DIHE)=1311.385 E(IMPR)=171.430 E(VDW )=318.025 E(ELEC)=-13353.844 | | E(HARM)=0.000 E(CDIH)=8.856 E(NCS )=0.000 E(NOE )=32.848 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2255.002 E(kin)=5856.426 temperature=500.822 | | Etotal =-8111.428 grad(E)=34.117 E(BOND)=1755.713 E(ANGL)=1611.550 | | E(DIHE)=1318.003 E(IMPR)=160.944 E(VDW )=294.311 E(ELEC)=-13312.617 | | E(HARM)=0.000 E(CDIH)=10.947 E(NCS )=0.000 E(NOE )=49.720 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=23.335 E(kin)=35.115 temperature=3.003 | | Etotal =44.599 grad(E)=0.420 E(BOND)=43.030 E(ANGL)=31.094 | | E(DIHE)=16.716 E(IMPR)=6.954 E(VDW )=27.767 E(ELEC)=45.472 | | E(HARM)=0.000 E(CDIH)=3.188 E(NCS )=0.000 E(NOE )=7.133 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 1250 steps ----------------------------- | E(kin)+E(total)=-1790.187 E(kin)=5858.288 temperature=500.981 | | Etotal =-7648.476 grad(E)=34.637 E(BOND)=1801.433 E(ANGL)=1649.545 | | E(DIHE)=1374.614 E(IMPR)=159.498 E(VDW )=362.996 E(ELEC)=-13064.955 | | E(HARM)=0.000 E(CDIH)=13.060 E(NCS )=0.000 E(NOE )=55.334 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1250 steps ----------------------- | E(kin)+E(total)=531.551 E(kin)=46.989 temperature=4.018 | | Etotal =519.464 grad(E)=0.717 E(BOND)=71.768 E(ANGL)=46.526 | | E(DIHE)=87.123 E(IMPR)=12.602 E(VDW )=91.886 E(ELEC)=346.429 | | E(HARM)=0.000 E(CDIH)=4.324 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 | ------------------------------------------------------------------------------- NBONDS: found 475704 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 475371 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 474943 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 474647 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 474274 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1300 at 5.20000 ps -------------------------------- | E(kin)+E(total)=-2150.073 E(kin)=5876.561 temperature=502.544 | | Etotal =-8026.634 grad(E)=33.729 E(BOND)=1739.641 E(ANGL)=1616.625 | | E(DIHE)=1287.868 E(IMPR)=163.137 E(VDW )=209.196 E(ELEC)=-13101.975 | | E(HARM)=0.000 E(CDIH)=10.650 E(NCS )=0.000 E(NOE )=48.224 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2245.481 E(kin)=5828.069 temperature=498.397 | | Etotal =-8073.550 grad(E)=34.135 E(BOND)=1754.528 E(ANGL)=1614.091 | | E(DIHE)=1302.272 E(IMPR)=168.483 E(VDW )=267.299 E(ELEC)=-13239.678 | | E(HARM)=0.000 E(CDIH)=10.246 E(NCS )=0.000 E(NOE )=49.210 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=41.891 E(kin)=48.105 temperature=4.114 | | Etotal =66.669 grad(E)=0.378 E(BOND)=49.603 E(ANGL)=28.921 | | E(DIHE)=9.708 E(IMPR)=4.877 E(VDW )=62.000 E(ELEC)=108.562 | | E(HARM)=0.000 E(CDIH)=2.464 E(NCS )=0.000 E(NOE )=5.720 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1300 steps ----------------------------- | E(kin)+E(total)=-1807.699 E(kin)=5857.126 temperature=500.882 | | Etotal =-7664.825 grad(E)=34.618 E(BOND)=1799.629 E(ANGL)=1648.182 | | E(DIHE)=1371.831 E(IMPR)=159.843 E(VDW )=359.315 E(ELEC)=-13071.676 | | E(HARM)=0.000 E(CDIH)=12.952 E(NCS )=0.000 E(NOE )=55.099 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1300 steps ----------------------- | E(kin)+E(total)=528.595 E(kin)=47.390 temperature=4.053 | | Etotal =516.060 grad(E)=0.714 E(BOND)=71.614 E(ANGL)=46.476 | | E(DIHE)=86.577 E(IMPR)=12.514 E(VDW )=92.762 E(ELEC)=342.022 | | E(HARM)=0.000 E(CDIH)=4.302 E(NCS )=0.000 E(NOE )=9.662 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 474049 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 473838 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 473586 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 473213 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1350 at 5.40000 ps -------------------------------- | E(kin)+E(total)=-2135.230 E(kin)=5823.057 temperature=497.969 | | Etotal =-7958.288 grad(E)=34.372 E(BOND)=1799.921 E(ANGL)=1620.131 | | E(DIHE)=1346.885 E(IMPR)=168.316 E(VDW )=103.900 E(ELEC)=-13058.116 | | E(HARM)=0.000 E(CDIH)=8.061 E(NCS )=0.000 E(NOE )=52.615 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2173.304 E(kin)=5844.727 temperature=499.822 | | Etotal =-8018.030 grad(E)=34.325 E(BOND)=1759.631 E(ANGL)=1626.917 | | E(DIHE)=1310.026 E(IMPR)=166.252 E(VDW )=135.040 E(ELEC)=-13077.371 | | E(HARM)=0.000 E(CDIH)=11.275 E(NCS )=0.000 E(NOE )=50.199 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=32.645 E(kin)=36.907 temperature=3.156 | | Etotal =48.233 grad(E)=0.233 E(BOND)=35.345 E(ANGL)=35.685 | | E(DIHE)=23.246 E(IMPR)=3.070 E(VDW )=50.101 E(ELEC)=51.381 | | E(HARM)=0.000 E(CDIH)=4.776 E(NCS )=0.000 E(NOE )=13.954 | | 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)=-1821.240 E(kin)=5856.667 temperature=500.843 | | Etotal =-7677.906 grad(E)=34.607 E(BOND)=1798.147 E(ANGL)=1647.394 | | E(DIHE)=1369.542 E(IMPR)=160.081 E(VDW )=351.009 E(ELEC)=-13071.887 | | E(HARM)=0.000 E(CDIH)=12.890 E(NCS )=0.000 E(NOE )=54.917 | | 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 1350 steps ----------------------- | E(kin)+E(total)=523.327 E(kin)=47.102 temperature=4.028 | | Etotal =510.871 grad(E)=0.704 E(BOND)=71.006 E(ANGL)=46.296 | | E(DIHE)=85.873 E(IMPR)=12.353 E(VDW )=100.862 E(ELEC)=335.776 | | E(HARM)=0.000 E(CDIH)=4.332 E(NCS )=0.000 E(NOE )=9.898 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 472764 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 472614 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 472261 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 471959 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 471878 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1400 at 5.60000 ps -------------------------------- | E(kin)+E(total)=-2137.379 E(kin)=5833.412 temperature=498.854 | | Etotal =-7970.791 grad(E)=34.488 E(BOND)=1844.732 E(ANGL)=1626.118 | | E(DIHE)=1336.117 E(IMPR)=151.248 E(VDW )=193.742 E(ELEC)=-13183.712 | | E(HARM)=0.000 E(CDIH)=6.709 E(NCS )=0.000 E(NOE )=54.255 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2104.864 E(kin)=5847.887 temperature=500.092 | | Etotal =-7952.752 grad(E)=34.481 E(BOND)=1783.541 E(ANGL)=1635.639 | | E(DIHE)=1332.410 E(IMPR)=163.678 E(VDW )=190.415 E(ELEC)=-13116.114 | | E(HARM)=0.000 E(CDIH)=9.228 E(NCS )=0.000 E(NOE )=48.451 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=19.461 E(kin)=48.289 temperature=4.130 | | Etotal =51.541 grad(E)=0.484 E(BOND)=37.199 E(ANGL)=35.171 | | E(DIHE)=4.501 E(IMPR)=6.150 E(VDW )=23.258 E(ELEC)=40.561 | | E(HARM)=0.000 E(CDIH)=3.486 E(NCS )=0.000 E(NOE )=7.585 | | 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 1400 steps ----------------------------- | E(kin)+E(total)=-1831.369 E(kin)=5856.353 temperature=500.816 | | Etotal =-7687.722 grad(E)=34.603 E(BOND)=1797.626 E(ANGL)=1646.974 | | E(DIHE)=1368.216 E(IMPR)=160.209 E(VDW )=345.273 E(ELEC)=-13073.466 | | E(HARM)=0.000 E(CDIH)=12.759 E(NCS )=0.000 E(NOE )=54.686 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1400 steps ----------------------- | E(kin)+E(total)=516.598 E(kin)=47.173 temperature=4.034 | | Etotal =504.346 grad(E)=0.698 E(BOND)=70.133 E(ANGL)=45.997 | | E(DIHE)=84.611 E(IMPR)=12.205 E(VDW )=103.524 E(ELEC)=329.917 | | E(HARM)=0.000 E(CDIH)=4.358 E(NCS )=0.000 E(NOE )=9.898 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 471731 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 471564 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 471238 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 471094 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1450 at 5.80000 ps -------------------------------- | E(kin)+E(total)=-2178.323 E(kin)=5763.498 temperature=492.875 | | Etotal =-7941.821 grad(E)=35.100 E(BOND)=1861.683 E(ANGL)=1672.969 | | E(DIHE)=1315.230 E(IMPR)=157.420 E(VDW )=215.752 E(ELEC)=-13235.714 | | E(HARM)=0.000 E(CDIH)=19.882 E(NCS )=0.000 E(NOE )=50.955 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2160.975 E(kin)=5850.937 temperature=500.353 | | Etotal =-8011.912 grad(E)=34.545 E(BOND)=1786.223 E(ANGL)=1639.956 | | E(DIHE)=1329.425 E(IMPR)=153.779 E(VDW )=232.257 E(ELEC)=-13208.868 | | E(HARM)=0.000 E(CDIH)=9.460 E(NCS )=0.000 E(NOE )=45.857 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=18.706 E(kin)=40.987 temperature=3.505 | | Etotal =42.438 grad(E)=0.349 E(BOND)=42.365 E(ANGL)=31.698 | | E(DIHE)=10.074 E(IMPR)=3.620 E(VDW )=22.685 E(ELEC)=39.028 | | E(HARM)=0.000 E(CDIH)=3.987 E(NCS )=0.000 E(NOE )=3.587 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1450 steps ----------------------------- | E(kin)+E(total)=-1842.735 E(kin)=5856.166 temperature=500.800 | | Etotal =-7698.901 grad(E)=34.601 E(BOND)=1797.233 E(ANGL)=1646.732 | | E(DIHE)=1366.878 E(IMPR)=159.987 E(VDW )=341.376 E(ELEC)=-13078.135 | | E(HARM)=0.000 E(CDIH)=12.645 E(NCS )=0.000 E(NOE )=54.382 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1450 steps ----------------------- | E(kin)+E(total)=511.175 E(kin)=46.983 temperature=4.018 | | Etotal =499.154 grad(E)=0.689 E(BOND)=69.392 E(ANGL)=45.597 | | E(DIHE)=83.461 E(IMPR)=12.068 E(VDW )=103.878 E(ELEC)=325.200 | | E(HARM)=0.000 E(CDIH)=4.387 E(NCS )=0.000 E(NOE )=9.881 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 471125 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 471039 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 470657 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 470645 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 470480 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1500 at 6.00000 ps -------------------------------- | E(kin)+E(total)=-2077.699 E(kin)=5765.001 temperature=493.004 | | Etotal =-7842.700 grad(E)=34.925 E(BOND)=1811.451 E(ANGL)=1646.766 | | E(DIHE)=1327.670 E(IMPR)=155.756 E(VDW )=93.481 E(ELEC)=-12953.476 | | E(HARM)=0.000 E(CDIH)=8.002 E(NCS )=0.000 E(NOE )=67.650 | | 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)=-2106.113 E(kin)=5833.800 temperature=498.887 | | Etotal =-7939.913 grad(E)=34.681 E(BOND)=1787.772 E(ANGL)=1650.702 | | E(DIHE)=1334.413 E(IMPR)=156.887 E(VDW )=211.114 E(ELEC)=-13140.477 | | E(HARM)=0.000 E(CDIH)=12.101 E(NCS )=0.000 E(NOE )=47.575 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=27.691 E(kin)=42.684 temperature=3.650 | | Etotal =47.371 grad(E)=0.443 E(BOND)=39.087 E(ANGL)=34.802 | | E(DIHE)=10.733 E(IMPR)=6.496 E(VDW )=64.852 E(ELEC)=89.620 | | E(HARM)=0.000 E(CDIH)=3.438 E(NCS )=0.000 E(NOE )=10.343 | | 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 1500 steps ----------------------------- | E(kin)+E(total)=-1851.514 E(kin)=5855.421 temperature=500.736 | | Etotal =-7706.935 grad(E)=34.603 E(BOND)=1796.917 E(ANGL)=1646.864 | | E(DIHE)=1365.796 E(IMPR)=159.884 E(VDW )=337.034 E(ELEC)=-13080.213 | | E(HARM)=0.000 E(CDIH)=12.627 E(NCS )=0.000 E(NOE )=54.155 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1500 steps ----------------------- | E(kin)+E(total)=504.828 E(kin)=47.018 temperature=4.021 | | Etotal =492.744 grad(E)=0.682 E(BOND)=68.619 E(ANGL)=45.284 | | E(DIHE)=82.289 E(IMPR)=11.938 E(VDW )=105.442 E(ELEC)=320.348 | | E(HARM)=0.000 E(CDIH)=4.360 E(NCS )=0.000 E(NOE )=9.972 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 470553 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 470489 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 470423 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 470442 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1550 at 6.20000 ps -------------------------------- | E(kin)+E(total)=-2057.289 E(kin)=5884.005 temperature=503.181 | | Etotal =-7941.295 grad(E)=34.691 E(BOND)=1810.926 E(ANGL)=1576.777 | | E(DIHE)=1327.020 E(IMPR)=154.191 E(VDW )=253.830 E(ELEC)=-13138.283 | | E(HARM)=0.000 E(CDIH)=17.941 E(NCS )=0.000 E(NOE )=56.304 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2067.291 E(kin)=5847.417 temperature=500.052 | | Etotal =-7914.708 grad(E)=34.727 E(BOND)=1795.717 E(ANGL)=1606.725 | | E(DIHE)=1329.132 E(IMPR)=154.388 E(VDW )=196.932 E(ELEC)=-13068.198 | | E(HARM)=0.000 E(CDIH)=10.951 E(NCS )=0.000 E(NOE )=59.646 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=20.808 E(kin)=42.141 temperature=3.604 | | Etotal =42.564 grad(E)=0.213 E(BOND)=31.690 E(ANGL)=37.687 | | E(DIHE)=3.436 E(IMPR)=2.378 E(VDW )=55.908 E(ELEC)=60.524 | | E(HARM)=0.000 E(CDIH)=3.290 E(NCS )=0.000 E(NOE )=9.048 | | 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 1550 steps ----------------------------- | E(kin)+E(total)=-1858.475 E(kin)=5855.163 temperature=500.714 | | Etotal =-7713.637 grad(E)=34.607 E(BOND)=1796.879 E(ANGL)=1645.570 | | E(DIHE)=1364.613 E(IMPR)=159.707 E(VDW )=332.515 E(ELEC)=-13079.826 | | E(HARM)=0.000 E(CDIH)=12.573 E(NCS )=0.000 E(NOE )=54.332 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1550 steps ----------------------- | E(kin)+E(total)=498.094 E(kin)=46.890 temperature=4.010 | | Etotal =486.179 grad(E)=0.673 E(BOND)=67.743 E(ANGL)=45.614 | | E(DIHE)=81.212 E(IMPR)=11.791 E(VDW )=107.112 E(ELEC)=315.333 | | E(HARM)=0.000 E(CDIH)=4.340 E(NCS )=0.000 E(NOE )=9.990 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 470477 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 470053 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 469821 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 469884 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 469651 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1600 at 6.40000 ps -------------------------------- | E(kin)+E(total)=-2119.644 E(kin)=5855.715 temperature=500.761 | | Etotal =-7975.359 grad(E)=34.511 E(BOND)=1753.148 E(ANGL)=1666.756 | | E(DIHE)=1329.568 E(IMPR)=151.124 E(VDW )=191.379 E(ELEC)=-13141.189 | | E(HARM)=0.000 E(CDIH)=8.679 E(NCS )=0.000 E(NOE )=65.177 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2104.216 E(kin)=5853.440 temperature=500.567 | | Etotal =-7957.656 grad(E)=34.633 E(BOND)=1785.986 E(ANGL)=1640.368 | | E(DIHE)=1327.158 E(IMPR)=150.874 E(VDW )=212.050 E(ELEC)=-13133.105 | | E(HARM)=0.000 E(CDIH)=11.874 E(NCS )=0.000 E(NOE )=47.140 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=35.745 E(kin)=47.898 temperature=4.096 | | Etotal =56.956 grad(E)=0.435 E(BOND)=37.585 E(ANGL)=45.060 | | E(DIHE)=8.594 E(IMPR)=7.699 E(VDW )=31.351 E(ELEC)=20.448 | | E(HARM)=0.000 E(CDIH)=4.727 E(NCS )=0.000 E(NOE )=5.487 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1600 steps ----------------------------- | E(kin)+E(total)=-1866.154 E(kin)=5855.109 temperature=500.709 | | Etotal =-7721.263 grad(E)=34.608 E(BOND)=1796.538 E(ANGL)=1645.407 | | E(DIHE)=1363.443 E(IMPR)=159.431 E(VDW )=328.750 E(ELEC)=-13081.491 | | E(HARM)=0.000 E(CDIH)=12.551 E(NCS )=0.000 E(NOE )=54.107 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1600 steps ----------------------- | E(kin)+E(total)=492.151 E(kin)=46.923 temperature=4.013 | | Etotal =480.508 grad(E)=0.666 E(BOND)=67.033 E(ANGL)=45.605 | | E(DIHE)=80.212 E(IMPR)=11.786 E(VDW )=107.631 E(ELEC)=310.526 | | E(HARM)=0.000 E(CDIH)=4.354 E(NCS )=0.000 E(NOE )=9.960 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 469346 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 469127 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 468911 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 468623 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1650 at 6.60000 ps -------------------------------- | E(kin)+E(total)=-2137.398 E(kin)=5860.324 temperature=501.155 | | Etotal =-7997.722 grad(E)=34.286 E(BOND)=1720.247 E(ANGL)=1692.596 | | E(DIHE)=1343.139 E(IMPR)=155.520 E(VDW )=218.481 E(ELEC)=-13168.023 | | E(HARM)=0.000 E(CDIH)=8.955 E(NCS )=0.000 E(NOE )=31.363 | | 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)=-2101.862 E(kin)=5848.823 temperature=500.172 | | Etotal =-7950.684 grad(E)=34.657 E(BOND)=1793.530 E(ANGL)=1649.773 | | E(DIHE)=1325.823 E(IMPR)=161.212 E(VDW )=236.622 E(ELEC)=-13184.109 | | E(HARM)=0.000 E(CDIH)=11.097 E(NCS )=0.000 E(NOE )=55.367 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=21.702 E(kin)=37.291 temperature=3.189 | | Etotal =41.441 grad(E)=0.236 E(BOND)=35.728 E(ANGL)=28.946 | | E(DIHE)=8.520 E(IMPR)=6.796 E(VDW )=33.548 E(ELEC)=40.178 | | E(HARM)=0.000 E(CDIH)=3.356 E(NCS )=0.000 E(NOE )=10.508 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1650 steps ----------------------------- | E(kin)+E(total)=-1873.297 E(kin)=5854.918 temperature=500.693 | | Etotal =-7728.215 grad(E)=34.610 E(BOND)=1796.447 E(ANGL)=1645.539 | | E(DIHE)=1362.303 E(IMPR)=159.485 E(VDW )=325.959 E(ELEC)=-13084.600 | | E(HARM)=0.000 E(CDIH)=12.507 E(NCS )=0.000 E(NOE )=54.146 | | 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 1650 steps ----------------------- | E(kin)+E(total)=486.333 E(kin)=46.673 temperature=3.991 | | Etotal =474.858 grad(E)=0.658 E(BOND)=66.304 E(ANGL)=45.197 | | E(DIHE)=79.264 E(IMPR)=11.670 E(VDW )=107.317 E(ELEC)=306.370 | | E(HARM)=0.000 E(CDIH)=4.334 E(NCS )=0.000 E(NOE )=9.979 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 468233 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 467980 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 467657 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 467365 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 467295 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1700 at 6.80000 ps -------------------------------- | E(kin)+E(total)=-2166.059 E(kin)=5828.999 temperature=498.477 | | Etotal =-7995.058 grad(E)=34.510 E(BOND)=1772.358 E(ANGL)=1614.322 | | E(DIHE)=1331.803 E(IMPR)=155.793 E(VDW )=283.608 E(ELEC)=-13221.165 | | E(HARM)=0.000 E(CDIH)=7.971 E(NCS )=0.000 E(NOE )=60.251 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2130.195 E(kin)=5849.859 temperature=500.261 | | Etotal =-7980.055 grad(E)=34.610 E(BOND)=1786.505 E(ANGL)=1620.675 | | E(DIHE)=1339.961 E(IMPR)=157.756 E(VDW )=210.776 E(ELEC)=-13151.880 | | E(HARM)=0.000 E(CDIH)=10.427 E(NCS )=0.000 E(NOE )=45.725 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=37.344 E(kin)=38.465 temperature=3.289 | | Etotal =52.725 grad(E)=0.307 E(BOND)=29.880 E(ANGL)=24.801 | | E(DIHE)=7.419 E(IMPR)=4.820 E(VDW )=30.260 E(ELEC)=53.691 | | E(HARM)=0.000 E(CDIH)=2.751 E(NCS )=0.000 E(NOE )=8.409 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1700 steps ----------------------------- | E(kin)+E(total)=-1880.853 E(kin)=5854.770 temperature=500.680 | | Etotal =-7735.622 grad(E)=34.610 E(BOND)=1796.155 E(ANGL)=1644.808 | | E(DIHE)=1361.646 E(IMPR)=159.434 E(VDW )=322.571 E(ELEC)=-13086.579 | | E(HARM)=0.000 E(CDIH)=12.446 E(NCS )=0.000 E(NOE )=53.898 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1700 steps ----------------------- | E(kin)+E(total)=481.132 E(kin)=46.460 temperature=3.973 | | Etotal =469.840 grad(E)=0.650 E(BOND)=65.544 E(ANGL)=44.927 | | E(DIHE)=78.191 E(IMPR)=11.531 E(VDW )=107.628 E(ELEC)=302.186 | | E(HARM)=0.000 E(CDIH)=4.311 E(NCS )=0.000 E(NOE )=10.038 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 467052 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 466628 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 466436 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 466170 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1750 at 7.00000 ps -------------------------------- | E(kin)+E(total)=-2072.215 E(kin)=5866.001 temperature=501.641 | | Etotal =-7938.216 grad(E)=35.019 E(BOND)=1787.771 E(ANGL)=1634.616 | | E(DIHE)=1326.408 E(IMPR)=154.274 E(VDW )=230.990 E(ELEC)=-13133.510 | | E(HARM)=0.000 E(CDIH)=15.590 E(NCS )=0.000 E(NOE )=45.646 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2090.449 E(kin)=5837.793 temperature=499.229 | | Etotal =-7928.242 grad(E)=34.626 E(BOND)=1783.589 E(ANGL)=1647.441 | | E(DIHE)=1335.667 E(IMPR)=156.432 E(VDW )=252.120 E(ELEC)=-13161.266 | | E(HARM)=0.000 E(CDIH)=10.287 E(NCS )=0.000 E(NOE )=47.487 | | 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 50 steps ----------------------- | E(kin)+E(total)=41.183 E(kin)=36.142 temperature=3.091 | | Etotal =46.519 grad(E)=0.230 E(BOND)=31.851 E(ANGL)=34.423 | | E(DIHE)=5.540 E(IMPR)=5.235 E(VDW )=39.982 E(ELEC)=64.781 | | E(HARM)=0.000 E(CDIH)=3.695 E(NCS )=0.000 E(NOE )=5.335 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1750 steps ----------------------------- | E(kin)+E(total)=-1886.841 E(kin)=5854.285 temperature=500.639 | | Etotal =-7741.126 grad(E)=34.610 E(BOND)=1795.796 E(ANGL)=1644.883 | | E(DIHE)=1360.904 E(IMPR)=159.348 E(VDW )=320.558 E(ELEC)=-13088.713 | | E(HARM)=0.000 E(CDIH)=12.384 E(NCS )=0.000 E(NOE )=53.715 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1750 steps ----------------------- | E(kin)+E(total)=475.544 E(kin)=46.284 temperature=3.958 | | Etotal =464.257 grad(E)=0.642 E(BOND)=64.858 E(ANGL)=44.663 | | E(DIHE)=77.193 E(IMPR)=11.410 E(VDW )=106.941 E(ELEC)=298.298 | | E(HARM)=0.000 E(CDIH)=4.309 E(NCS )=0.000 E(NOE )=9.992 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 466165 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 466043 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 465731 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 465445 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 465092 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1800 at 7.20000 ps -------------------------------- | E(kin)+E(total)=-2004.411 E(kin)=5833.975 temperature=498.902 | | Etotal =-7838.387 grad(E)=35.029 E(BOND)=1774.979 E(ANGL)=1692.786 | | E(DIHE)=1326.088 E(IMPR)=160.220 E(VDW )=203.065 E(ELEC)=-13053.408 | | E(HARM)=0.000 E(CDIH)=7.086 E(NCS )=0.000 E(NOE )=50.797 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2044.931 E(kin)=5837.098 temperature=499.169 | | Etotal =-7882.029 grad(E)=34.756 E(BOND)=1801.898 E(ANGL)=1664.014 | | E(DIHE)=1334.872 E(IMPR)=160.189 E(VDW )=253.074 E(ELEC)=-13161.681 | | E(HARM)=0.000 E(CDIH)=13.695 E(NCS )=0.000 E(NOE )=51.909 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=38.125 E(kin)=45.621 temperature=3.901 | | Etotal =55.714 grad(E)=0.268 E(BOND)=32.773 E(ANGL)=31.850 | | E(DIHE)=6.023 E(IMPR)=3.627 E(VDW )=33.702 E(ELEC)=37.744 | | E(HARM)=0.000 E(CDIH)=4.077 E(NCS )=0.000 E(NOE )=7.077 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1800 steps ----------------------------- | E(kin)+E(total)=-1891.232 E(kin)=5853.807 temperature=500.598 | | Etotal =-7745.040 grad(E)=34.614 E(BOND)=1795.965 E(ANGL)=1645.415 | | E(DIHE)=1360.181 E(IMPR)=159.371 E(VDW )=318.683 E(ELEC)=-13090.740 | | E(HARM)=0.000 E(CDIH)=12.421 E(NCS )=0.000 E(NOE )=53.665 | | 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 1800 steps ----------------------- | E(kin)+E(total)=469.655 E(kin)=46.351 temperature=3.964 | | Etotal =458.443 grad(E)=0.635 E(BOND)=64.192 E(ANGL)=44.469 | | E(DIHE)=76.241 E(IMPR)=11.267 E(VDW )=106.175 E(ELEC)=294.438 | | E(HARM)=0.000 E(CDIH)=4.308 E(NCS )=0.000 E(NOE )=9.927 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 464814 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 464536 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 464514 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 464541 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1850 at 7.40000 ps -------------------------------- | E(kin)+E(total)=-2030.005 E(kin)=5855.396 temperature=500.734 | | Etotal =-7885.401 grad(E)=34.987 E(BOND)=1775.239 E(ANGL)=1624.536 | | E(DIHE)=1329.501 E(IMPR)=148.425 E(VDW )=284.750 E(ELEC)=-13113.134 | | E(HARM)=0.000 E(CDIH)=8.534 E(NCS )=0.000 E(NOE )=56.748 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2060.698 E(kin)=5850.593 temperature=500.323 | | Etotal =-7911.291 grad(E)=34.791 E(BOND)=1797.461 E(ANGL)=1653.048 | | E(DIHE)=1325.918 E(IMPR)=155.785 E(VDW )=209.870 E(ELEC)=-13119.786 | | E(HARM)=0.000 E(CDIH)=10.756 E(NCS )=0.000 E(NOE )=55.656 | | 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)=35.489 E(kin)=41.075 temperature=3.513 | | Etotal =49.664 grad(E)=0.365 E(BOND)=35.959 E(ANGL)=23.792 | | E(DIHE)=4.129 E(IMPR)=4.344 E(VDW )=60.258 E(ELEC)=52.835 | | E(HARM)=0.000 E(CDIH)=5.032 E(NCS )=0.000 E(NOE )=6.428 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1850 steps ----------------------------- | E(kin)+E(total)=-1895.813 E(kin)=5853.720 temperature=500.591 | | Etotal =-7749.533 grad(E)=34.619 E(BOND)=1796.006 E(ANGL)=1645.621 | | E(DIHE)=1359.254 E(IMPR)=159.275 E(VDW )=315.742 E(ELEC)=-13091.525 | | E(HARM)=0.000 E(CDIH)=12.376 E(NCS )=0.000 E(NOE )=53.718 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1850 steps ----------------------- | E(kin)+E(total)=464.116 E(kin)=46.220 temperature=3.953 | | Etotal =453.082 grad(E)=0.630 E(BOND)=63.594 E(ANGL)=44.055 | | E(DIHE)=75.411 E(IMPR)=11.152 E(VDW )=106.668 E(ELEC)=290.599 | | E(HARM)=0.000 E(CDIH)=4.338 E(NCS )=0.000 E(NOE )=9.854 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 464395 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 464373 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 464272 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 464259 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1900 at 7.60000 ps -------------------------------- | E(kin)+E(total)=-2081.756 E(kin)=5904.194 temperature=504.907 | | Etotal =-7985.950 grad(E)=34.745 E(BOND)=1758.773 E(ANGL)=1577.294 | | E(DIHE)=1342.808 E(IMPR)=148.241 E(VDW )=184.519 E(ELEC)=-13054.448 | | E(HARM)=0.000 E(CDIH)=16.423 E(NCS )=0.000 E(NOE )=40.440 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2075.566 E(kin)=5854.114 temperature=500.624 | | Etotal =-7929.680 grad(E)=34.818 E(BOND)=1797.057 E(ANGL)=1619.122 | | E(DIHE)=1325.720 E(IMPR)=149.432 E(VDW )=209.100 E(ELEC)=-13095.177 | | E(HARM)=0.000 E(CDIH)=11.431 E(NCS )=0.000 E(NOE )=53.635 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=19.056 E(kin)=37.215 temperature=3.182 | | Etotal =36.453 grad(E)=0.237 E(BOND)=30.226 E(ANGL)=34.987 | | E(DIHE)=7.342 E(IMPR)=4.099 E(VDW )=38.071 E(ELEC)=53.464 | | E(HARM)=0.000 E(CDIH)=4.420 E(NCS )=0.000 E(NOE )=8.194 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1900 steps ----------------------------- | E(kin)+E(total)=-1900.543 E(kin)=5853.731 temperature=500.592 | | Etotal =-7754.274 grad(E)=34.624 E(BOND)=1796.033 E(ANGL)=1644.924 | | E(DIHE)=1358.372 E(IMPR)=159.016 E(VDW )=312.936 E(ELEC)=-13091.621 | | E(HARM)=0.000 E(CDIH)=12.351 E(NCS )=0.000 E(NOE )=53.716 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1900 steps ----------------------- | E(kin)+E(total)=458.882 E(kin)=46.005 temperature=3.934 | | Etotal =448.048 grad(E)=0.623 E(BOND)=62.943 E(ANGL)=44.045 | | E(DIHE)=74.615 E(IMPR)=11.137 E(VDW )=106.809 E(ELEC)=286.882 | | E(HARM)=0.000 E(CDIH)=4.343 E(NCS )=0.000 E(NOE )=9.814 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 464373 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 464447 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 464528 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 464548 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 464582 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1950 at 7.80000 ps -------------------------------- | E(kin)+E(total)=-2072.998 E(kin)=5837.335 temperature=499.190 | | Etotal =-7910.333 grad(E)=34.816 E(BOND)=1788.228 E(ANGL)=1689.488 | | E(DIHE)=1289.947 E(IMPR)=165.909 E(VDW )=315.763 E(ELEC)=-13226.722 | | E(HARM)=0.000 E(CDIH)=11.647 E(NCS )=0.000 E(NOE )=55.407 | | 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)=-2079.436 E(kin)=5843.691 temperature=499.733 | | Etotal =-7923.127 grad(E)=34.791 E(BOND)=1799.671 E(ANGL)=1643.481 | | E(DIHE)=1325.173 E(IMPR)=149.567 E(VDW )=277.890 E(ELEC)=-13179.031 | | E(HARM)=0.000 E(CDIH)=10.903 E(NCS )=0.000 E(NOE )=49.218 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=17.390 E(kin)=37.506 temperature=3.207 | | Etotal =39.292 grad(E)=0.303 E(BOND)=43.303 E(ANGL)=38.050 | | E(DIHE)=11.568 E(IMPR)=4.264 E(VDW )=34.030 E(ELEC)=52.498 | | E(HARM)=0.000 E(CDIH)=3.742 E(NCS )=0.000 E(NOE )=8.381 | | 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 1950 steps ----------------------------- | E(kin)+E(total)=-1905.130 E(kin)=5853.473 temperature=500.570 | | Etotal =-7758.603 grad(E)=34.628 E(BOND)=1796.126 E(ANGL)=1644.887 | | E(DIHE)=1357.521 E(IMPR)=158.773 E(VDW )=312.037 E(ELEC)=-13093.862 | | E(HARM)=0.000 E(CDIH)=12.314 E(NCS )=0.000 E(NOE )=53.601 | | 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 1950 steps ----------------------- | E(kin)+E(total)=453.851 E(kin)=45.835 temperature=3.920 | | Etotal =443.116 grad(E)=0.618 E(BOND)=62.520 E(ANGL)=43.902 | | E(DIHE)=73.862 E(IMPR)=11.115 E(VDW )=105.716 E(ELEC)=283.642 | | E(HARM)=0.000 E(CDIH)=4.334 E(NCS )=0.000 E(NOE )=9.805 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 464443 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 464438 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 464261 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 464139 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 2000 at 8.00000 ps -------------------------------- | E(kin)+E(total)=-2153.270 E(kin)=5822.867 temperature=497.952 | | Etotal =-7976.137 grad(E)=35.021 E(BOND)=1839.892 E(ANGL)=1667.091 | | E(DIHE)=1301.057 E(IMPR)=159.870 E(VDW )=228.322 E(ELEC)=-13231.005 | | E(HARM)=0.000 E(CDIH)=12.643 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2110.643 E(kin)=5857.797 temperature=500.939 | | Etotal =-7968.440 grad(E)=34.741 E(BOND)=1799.231 E(ANGL)=1652.808 | | E(DIHE)=1310.334 E(IMPR)=156.960 E(VDW )=251.235 E(ELEC)=-13204.221 | | E(HARM)=0.000 E(CDIH)=12.436 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 50 steps ----------------------- | E(kin)+E(total)=34.062 E(kin)=31.972 temperature=2.734 | | Etotal =45.245 grad(E)=0.249 E(BOND)=36.844 E(ANGL)=20.730 | | E(DIHE)=11.140 E(IMPR)=9.900 E(VDW )=23.159 E(ELEC)=24.364 | | E(HARM)=0.000 E(CDIH)=3.298 E(NCS )=0.000 E(NOE )=5.405 | | 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 2000 steps ----------------------------- | E(kin)+E(total)=-1910.268 E(kin)=5853.581 temperature=500.579 | | Etotal =-7763.849 grad(E)=34.631 E(BOND)=1796.204 E(ANGL)=1645.085 | | E(DIHE)=1356.341 E(IMPR)=158.728 E(VDW )=310.517 E(ELEC)=-13096.621 | | E(HARM)=0.000 E(CDIH)=12.317 E(NCS )=0.000 E(NOE )=53.580 | | 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 2000 steps ----------------------- | E(kin)+E(total)=449.321 E(kin)=45.544 temperature=3.895 | | Etotal =438.825 grad(E)=0.612 E(BOND)=62.009 E(ANGL)=43.491 | | E(DIHE)=73.326 E(IMPR)=11.090 E(VDW )=104.881 E(ELEC)=280.630 | | E(HARM)=0.000 E(CDIH)=4.312 E(NCS )=0.000 E(NOE )=9.721 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 11.90859 -19.00519 -6.76421 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: 3923 atoms have been selected out of 3923 SELRPN: 3923 atoms have been selected out of 3923 CONS> interaction ( resname ANI) ( resname ANI) weights * 1 end SELRPN: 0 atoms have been selected out of 3923 SELRPN: 0 atoms have been selected out of 3923 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 3923 SELRPN: 695 atoms have been selected out of 3923 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 3923 SELRPN: 695 atoms have been selected out of 3923 SELRPN: 695 atoms have been selected out of 3923 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 3923 atoms have been selected out of 3923 SELRPN: 3923 atoms have been selected out of 3923 SELRPN: 3923 atoms have been selected out of 3923 SELRPN: 3923 atoms have been selected out of 3923 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 3923 SELRPN: 7 atoms have been selected out of 3923 SELRPN: 7 atoms have been selected out of 3923 SELRPN: 7 atoms have been selected out of 3923 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 3923 SELRPN: 8 atoms have been selected out of 3923 SELRPN: 8 atoms have been selected out of 3923 SELRPN: 8 atoms have been selected out of 3923 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 3923 SELRPN: 10 atoms have been selected out of 3923 SELRPN: 10 atoms have been selected out of 3923 SELRPN: 10 atoms have been selected out of 3923 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 3923 SELRPN: 3 atoms have been selected out of 3923 SELRPN: 3 atoms have been selected out of 3923 SELRPN: 3 atoms have been selected out of 3923 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 81 atoms have been selected out of 3923 SELRPN: 90 atoms have been selected out of 3923 SELRPN: 90 atoms have been selected out of 3923 SELRPN: 81 atoms have been selected out of 3923 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 89 atoms have been selected out of 3923 SELRPN: 90 atoms have been selected out of 3923 SELRPN: 90 atoms have been selected out of 3923 SELRPN: 90 atoms have been selected out of 3923 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 87 atoms have been selected out of 3923 SELRPN: 90 atoms have been selected out of 3923 SELRPN: 90 atoms have been selected out of 3923 SELRPN: 90 atoms have been selected out of 3923 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 90 atoms have been selected out of 3923 SELRPN: 90 atoms have been selected out of 3923 SELRPN: 90 atoms have been selected out of 3923 SELRPN: 90 atoms have been selected out of 3923 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 21 atoms have been selected out of 3923 SELRPN: 90 atoms have been selected out of 3923 SELRPN: 90 atoms have been selected out of 3923 SELRPN: 90 atoms have been selected out of 3923 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 3923 atoms have been selected out of 3923 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 3923 atoms have been selected out of 3923 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 3923 atoms have been selected out of 3923 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= 11769 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 11.90859 -19.00519 -6.76421 velocity [A/ps] : -0.07158 -0.00979 -0.02600 ang. mom. [amu A/ps] : 173050.75224 103977.66586-217215.19808 kin. ener. [Kcal/mol] : 1.38212 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 11.90859 -19.00519 -6.76421 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 10290 exclusions, 3543 interactions(1-4) and 6747 GB exclusions NBONDS: found 464093 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)=-1226.413 E(kin)=5807.454 temperature=496.634 | | Etotal =-7033.867 grad(E)=34.415 E(BOND)=1802.136 E(ANGL)=1715.797 | | E(DIHE)=2168.429 E(IMPR)=223.817 E(VDW )=228.322 E(ELEC)=-13231.005 | | E(HARM)=0.000 E(CDIH)=12.643 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 | ------------------------------------------------------------------------------- NBONDS: found 464148 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 464279 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 464194 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 464242 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-1328.456 E(kin)=5882.704 temperature=503.069 | | Etotal =-7211.160 grad(E)=35.029 E(BOND)=1935.623 E(ANGL)=1625.463 | | E(DIHE)=2018.988 E(IMPR)=196.099 E(VDW )=235.299 E(ELEC)=-13290.207 | | E(HARM)=0.000 E(CDIH)=11.144 E(NCS )=0.000 E(NOE )=56.431 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1240.419 E(kin)=5861.887 temperature=501.289 | | Etotal =-7102.306 grad(E)=35.460 E(BOND)=1874.878 E(ANGL)=1714.181 | | E(DIHE)=2081.286 E(IMPR)=203.998 E(VDW )=232.919 E(ELEC)=-13269.178 | | E(HARM)=0.000 E(CDIH)=10.662 E(NCS )=0.000 E(NOE )=48.949 | | 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 50 steps ----------------------- | E(kin)+E(total)=60.989 E(kin)=65.646 temperature=5.614 | | Etotal =91.656 grad(E)=0.559 E(BOND)=45.160 E(ANGL)=42.354 | | E(DIHE)=35.685 E(IMPR)=7.939 E(VDW )=18.573 E(ELEC)=43.756 | | E(HARM)=0.000 E(CDIH)=3.843 E(NCS )=0.000 E(NOE )=3.545 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 464198 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 464110 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 464129 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 463986 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-1296.238 E(kin)=5959.012 temperature=509.595 | | Etotal =-7255.250 grad(E)=34.868 E(BOND)=1833.751 E(ANGL)=1590.658 | | E(DIHE)=2054.600 E(IMPR)=185.949 E(VDW )=280.903 E(ELEC)=-13267.337 | | E(HARM)=0.000 E(CDIH)=9.890 E(NCS )=0.000 E(NOE )=56.337 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-1310.589 E(kin)=5845.224 temperature=499.864 | | Etotal =-7155.813 grad(E)=35.350 E(BOND)=1857.191 E(ANGL)=1657.967 | | E(DIHE)=2049.516 E(IMPR)=186.091 E(VDW )=245.553 E(ELEC)=-13216.550 | | E(HARM)=0.000 E(CDIH)=12.301 E(NCS )=0.000 E(NOE )=52.118 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=19.602 E(kin)=44.776 temperature=3.829 | | Etotal =48.961 grad(E)=0.461 E(BOND)=29.985 E(ANGL)=36.218 | | E(DIHE)=11.063 E(IMPR)=6.447 E(VDW )=25.954 E(ELEC)=26.433 | | E(HARM)=0.000 E(CDIH)=3.146 E(NCS )=0.000 E(NOE )=8.642 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-1275.504 E(kin)=5853.555 temperature=500.577 | | Etotal =-7129.060 grad(E)=35.405 E(BOND)=1866.035 E(ANGL)=1686.074 | | E(DIHE)=2065.401 E(IMPR)=195.045 E(VDW )=239.236 E(ELEC)=-13242.864 | | E(HARM)=0.000 E(CDIH)=11.482 E(NCS )=0.000 E(NOE )=50.533 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=57.296 E(kin)=56.803 temperature=4.858 | | Etotal =78.197 grad(E)=0.515 E(BOND)=39.338 E(ANGL)=48.403 | | E(DIHE)=30.826 E(IMPR)=11.509 E(VDW )=23.435 E(ELEC)=44.711 | | E(HARM)=0.000 E(CDIH)=3.606 E(NCS )=0.000 E(NOE )=6.792 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 463971 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 463886 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 464058 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 463868 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 463962 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-1331.490 E(kin)=5733.398 temperature=490.301 | | Etotal =-7064.888 grad(E)=35.701 E(BOND)=1924.145 E(ANGL)=1668.208 | | E(DIHE)=2025.280 E(IMPR)=194.842 E(VDW )=290.158 E(ELEC)=-13258.655 | | E(HARM)=0.000 E(CDIH)=16.375 E(NCS )=0.000 E(NOE )=74.759 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1340.173 E(kin)=5847.076 temperature=500.023 | | Etotal =-7187.249 grad(E)=35.280 E(BOND)=1858.534 E(ANGL)=1667.435 | | E(DIHE)=2041.640 E(IMPR)=185.782 E(VDW )=274.824 E(ELEC)=-13282.999 | | E(HARM)=0.000 E(CDIH)=11.426 E(NCS )=0.000 E(NOE )=56.108 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=19.673 E(kin)=43.004 temperature=3.678 | | Etotal =46.464 grad(E)=0.389 E(BOND)=32.752 E(ANGL)=41.014 | | E(DIHE)=8.455 E(IMPR)=6.834 E(VDW )=24.247 E(ELEC)=39.987 | | E(HARM)=0.000 E(CDIH)=3.879 E(NCS )=0.000 E(NOE )=7.737 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-1297.061 E(kin)=5851.396 temperature=500.392 | | Etotal =-7148.456 grad(E)=35.363 E(BOND)=1863.534 E(ANGL)=1679.861 | | E(DIHE)=2057.481 E(IMPR)=191.957 E(VDW )=251.099 E(ELEC)=-13256.242 | | E(HARM)=0.000 E(CDIH)=11.463 E(NCS )=0.000 E(NOE )=52.392 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=56.982 E(kin)=52.695 temperature=4.506 | | Etotal =74.489 grad(E)=0.480 E(BOND)=37.439 E(ANGL)=46.902 | | E(DIHE)=27.978 E(IMPR)=11.088 E(VDW )=29.044 E(ELEC)=47.156 | | E(HARM)=0.000 E(CDIH)=3.700 E(NCS )=0.000 E(NOE )=7.590 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 463996 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 464077 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 464265 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 464476 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-1168.254 E(kin)=5834.771 temperature=498.970 | | Etotal =-7003.025 grad(E)=35.896 E(BOND)=1847.287 E(ANGL)=1686.858 | | E(DIHE)=2041.352 E(IMPR)=214.972 E(VDW )=261.481 E(ELEC)=-13124.277 | | E(HARM)=0.000 E(CDIH)=11.467 E(NCS )=0.000 E(NOE )=57.836 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1244.479 E(kin)=5829.536 temperature=498.523 | | Etotal =-7074.016 grad(E)=35.403 E(BOND)=1859.764 E(ANGL)=1673.516 | | E(DIHE)=2039.276 E(IMPR)=201.619 E(VDW )=216.265 E(ELEC)=-13133.877 | | E(HARM)=0.000 E(CDIH)=12.751 E(NCS )=0.000 E(NOE )=56.670 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=74.721 E(kin)=62.210 temperature=5.320 | | Etotal =93.754 grad(E)=0.447 E(BOND)=36.266 E(ANGL)=38.832 | | E(DIHE)=6.775 E(IMPR)=6.797 E(VDW )=28.202 E(ELEC)=66.807 | | E(HARM)=0.000 E(CDIH)=2.698 E(NCS )=0.000 E(NOE )=9.611 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-1283.915 E(kin)=5845.931 temperature=499.925 | | Etotal =-7129.846 grad(E)=35.373 E(BOND)=1862.592 E(ANGL)=1678.275 | | E(DIHE)=2052.930 E(IMPR)=194.373 E(VDW )=242.390 E(ELEC)=-13225.651 | | E(HARM)=0.000 E(CDIH)=11.785 E(NCS )=0.000 E(NOE )=53.461 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=65.950 E(kin)=56.033 temperature=4.792 | | Etotal =86.011 grad(E)=0.472 E(BOND)=37.185 E(ANGL)=45.104 | | E(DIHE)=25.704 E(IMPR)=11.012 E(VDW )=32.542 E(ELEC)=74.773 | | E(HARM)=0.000 E(CDIH)=3.521 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] : 11.90859 -19.00519 -6.76421 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 3923 SELRPN: 695 atoms have been selected out of 3923 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 3923 SELRPN: 695 atoms have been selected out of 3923 SELRPN: 695 atoms have been selected out of 3923 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 3923 atoms have been selected out of 3923 SELRPN: 3923 atoms have been selected out of 3923 SELRPN: 3923 atoms have been selected out of 3923 SELRPN: 3923 atoms have been selected out of 3923 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 3923 SELRPN: 7 atoms have been selected out of 3923 SELRPN: 7 atoms have been selected out of 3923 SELRPN: 7 atoms have been selected out of 3923 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 3923 SELRPN: 8 atoms have been selected out of 3923 SELRPN: 8 atoms have been selected out of 3923 SELRPN: 8 atoms have been selected out of 3923 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 3923 SELRPN: 10 atoms have been selected out of 3923 SELRPN: 10 atoms have been selected out of 3923 SELRPN: 10 atoms have been selected out of 3923 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 3923 SELRPN: 3 atoms have been selected out of 3923 SELRPN: 3 atoms have been selected out of 3923 SELRPN: 3 atoms have been selected out of 3923 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 81 atoms have been selected out of 3923 SELRPN: 90 atoms have been selected out of 3923 SELRPN: 90 atoms have been selected out of 3923 SELRPN: 81 atoms have been selected out of 3923 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 89 atoms have been selected out of 3923 SELRPN: 90 atoms have been selected out of 3923 SELRPN: 90 atoms have been selected out of 3923 SELRPN: 90 atoms have been selected out of 3923 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 87 atoms have been selected out of 3923 SELRPN: 90 atoms have been selected out of 3923 SELRPN: 90 atoms have been selected out of 3923 SELRPN: 90 atoms have been selected out of 3923 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 90 atoms have been selected out of 3923 SELRPN: 90 atoms have been selected out of 3923 SELRPN: 90 atoms have been selected out of 3923 SELRPN: 90 atoms have been selected out of 3923 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 21 atoms have been selected out of 3923 SELRPN: 90 atoms have been selected out of 3923 SELRPN: 90 atoms have been selected out of 3923 SELRPN: 90 atoms have been selected out of 3923 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 3923 atoms have been selected out of 3923 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 3923 atoms have been selected out of 3923 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 3923 atoms have been selected out of 3923 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= 11769 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 11.90859 -19.00519 -6.76421 velocity [A/ps] : 0.04616 -0.00062 -0.02933 ang. mom. [amu A/ps] :-109722.03946 105785.09270 109060.61314 kin. ener. [Kcal/mol] : 0.70123 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 11.90859 -19.00519 -6.76421 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)=-1259.158 E(kin)=5644.560 temperature=482.704 | | Etotal =-6903.717 grad(E)=35.426 E(BOND)=1813.439 E(ANGL)=1734.025 | | E(DIHE)=2041.352 E(IMPR)=300.961 E(VDW )=261.481 E(ELEC)=-13124.277 | | E(HARM)=0.000 E(CDIH)=11.467 E(NCS )=0.000 E(NOE )=57.836 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 464837 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 465116 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 465045 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 465339 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-1728.952 E(kin)=5530.378 temperature=472.940 | | Etotal =-7259.330 grad(E)=35.038 E(BOND)=1852.410 E(ANGL)=1664.685 | | E(DIHE)=2030.430 E(IMPR)=248.789 E(VDW )=274.608 E(ELEC)=-13418.612 | | E(HARM)=0.000 E(CDIH)=10.072 E(NCS )=0.000 E(NOE )=78.287 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1523.314 E(kin)=5610.935 temperature=479.829 | | Etotal =-7134.249 grad(E)=35.061 E(BOND)=1845.445 E(ANGL)=1686.350 | | E(DIHE)=2033.481 E(IMPR)=256.319 E(VDW )=252.135 E(ELEC)=-13282.517 | | E(HARM)=0.000 E(CDIH)=11.675 E(NCS )=0.000 E(NOE )=62.864 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=129.411 E(kin)=47.060 temperature=4.024 | | Etotal =124.479 grad(E)=0.453 E(BOND)=42.102 E(ANGL)=41.202 | | E(DIHE)=12.110 E(IMPR)=14.741 E(VDW )=17.629 E(ELEC)=86.183 | | E(HARM)=0.000 E(CDIH)=3.452 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 | ------------------------------------------------------------------------------- NBONDS: found 465639 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 465927 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 466042 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 466274 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-1880.615 E(kin)=5509.877 temperature=471.186 | | Etotal =-7390.491 grad(E)=35.342 E(BOND)=1874.871 E(ANGL)=1665.141 | | E(DIHE)=2048.854 E(IMPR)=234.669 E(VDW )=255.827 E(ELEC)=-13531.388 | | E(HARM)=0.000 E(CDIH)=16.654 E(NCS )=0.000 E(NOE )=44.882 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1823.777 E(kin)=5573.436 temperature=476.622 | | Etotal =-7397.214 grad(E)=34.645 E(BOND)=1819.919 E(ANGL)=1625.632 | | E(DIHE)=2037.411 E(IMPR)=235.124 E(VDW )=304.081 E(ELEC)=-13485.950 | | E(HARM)=0.000 E(CDIH)=9.030 E(NCS )=0.000 E(NOE )=57.539 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=62.848 E(kin)=41.912 temperature=3.584 | | Etotal =70.369 grad(E)=0.394 E(BOND)=34.986 E(ANGL)=44.496 | | E(DIHE)=13.545 E(IMPR)=8.036 E(VDW )=19.029 E(ELEC)=33.763 | | E(HARM)=0.000 E(CDIH)=2.752 E(NCS )=0.000 E(NOE )=7.237 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-1673.546 E(kin)=5592.186 temperature=478.225 | | Etotal =-7265.731 grad(E)=34.853 E(BOND)=1832.682 E(ANGL)=1655.991 | | E(DIHE)=2035.446 E(IMPR)=245.721 E(VDW )=278.108 E(ELEC)=-13384.234 | | E(HARM)=0.000 E(CDIH)=10.353 E(NCS )=0.000 E(NOE )=60.202 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=181.433 E(kin)=48.345 temperature=4.134 | | Etotal =165.865 grad(E)=0.472 E(BOND)=40.758 E(ANGL)=52.540 | | E(DIHE)=12.997 E(IMPR)=15.914 E(VDW )=31.797 E(ELEC)=120.954 | | E(HARM)=0.000 E(CDIH)=3.390 E(NCS )=0.000 E(NOE )=8.155 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 466500 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 466920 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 467192 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 467460 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-1854.595 E(kin)=5536.977 temperature=473.504 | | Etotal =-7391.572 grad(E)=34.666 E(BOND)=1817.128 E(ANGL)=1668.281 | | E(DIHE)=2036.488 E(IMPR)=231.412 E(VDW )=221.344 E(ELEC)=-13448.277 | | E(HARM)=0.000 E(CDIH)=19.496 E(NCS )=0.000 E(NOE )=62.556 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1928.695 E(kin)=5550.745 temperature=474.681 | | Etotal =-7479.440 grad(E)=34.529 E(BOND)=1805.501 E(ANGL)=1611.730 | | E(DIHE)=2049.898 E(IMPR)=229.319 E(VDW )=255.252 E(ELEC)=-13495.151 | | E(HARM)=0.000 E(CDIH)=12.420 E(NCS )=0.000 E(NOE )=51.591 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=47.451 E(kin)=48.051 temperature=4.109 | | Etotal =68.261 grad(E)=0.371 E(BOND)=32.578 E(ANGL)=45.955 | | E(DIHE)=8.520 E(IMPR)=4.631 E(VDW )=17.450 E(ELEC)=46.992 | | E(HARM)=0.000 E(CDIH)=4.441 E(NCS )=0.000 E(NOE )=7.940 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-1758.595 E(kin)=5578.372 temperature=477.044 | | Etotal =-7336.967 grad(E)=34.745 E(BOND)=1823.622 E(ANGL)=1641.238 | | E(DIHE)=2040.264 E(IMPR)=240.254 E(VDW )=270.489 E(ELEC)=-13421.206 | | E(HARM)=0.000 E(CDIH)=11.042 E(NCS )=0.000 E(NOE )=57.331 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=192.776 E(kin)=52.052 temperature=4.451 | | Etotal =173.329 grad(E)=0.467 E(BOND)=40.317 E(ANGL)=54.586 | | E(DIHE)=13.536 E(IMPR)=15.355 E(VDW )=29.860 E(ELEC)=114.993 | | E(HARM)=0.000 E(CDIH)=3.897 E(NCS )=0.000 E(NOE )=9.046 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 467694 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 468183 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 468349 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 468541 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 468718 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-1861.915 E(kin)=5507.330 temperature=470.969 | | Etotal =-7369.245 grad(E)=34.515 E(BOND)=1859.432 E(ANGL)=1627.508 | | E(DIHE)=2052.207 E(IMPR)=221.263 E(VDW )=297.380 E(ELEC)=-13486.719 | | E(HARM)=0.000 E(CDIH)=7.967 E(NCS )=0.000 E(NOE )=51.718 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1828.683 E(kin)=5554.104 temperature=474.968 | | Etotal =-7382.787 grad(E)=34.689 E(BOND)=1816.407 E(ANGL)=1643.759 | | E(DIHE)=2050.024 E(IMPR)=223.444 E(VDW )=210.952 E(ELEC)=-13387.919 | | E(HARM)=0.000 E(CDIH)=10.091 E(NCS )=0.000 E(NOE )=50.455 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=33.350 E(kin)=46.839 temperature=4.006 | | Etotal =55.509 grad(E)=0.413 E(BOND)=35.638 E(ANGL)=36.792 | | E(DIHE)=5.820 E(IMPR)=9.226 E(VDW )=29.546 E(ELEC)=43.120 | | E(HARM)=0.000 E(CDIH)=2.634 E(NCS )=0.000 E(NOE )=8.422 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-1776.117 E(kin)=5572.305 temperature=476.525 | | Etotal =-7348.422 grad(E)=34.731 E(BOND)=1821.818 E(ANGL)=1641.868 | | E(DIHE)=2042.704 E(IMPR)=236.051 E(VDW )=255.605 E(ELEC)=-13412.884 | | E(HARM)=0.000 E(CDIH)=10.804 E(NCS )=0.000 E(NOE )=55.612 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=170.503 E(kin)=51.874 temperature=4.436 | | Etotal =153.936 grad(E)=0.455 E(BOND)=39.324 E(ANGL)=50.738 | | E(DIHE)=12.796 E(IMPR)=15.846 E(VDW )=39.390 E(ELEC)=102.908 | | E(HARM)=0.000 E(CDIH)=3.646 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 11.90859 -19.00519 -6.76421 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 3923 SELRPN: 695 atoms have been selected out of 3923 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 3923 SELRPN: 695 atoms have been selected out of 3923 SELRPN: 695 atoms have been selected out of 3923 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 3923 atoms have been selected out of 3923 SELRPN: 3923 atoms have been selected out of 3923 SELRPN: 3923 atoms have been selected out of 3923 SELRPN: 3923 atoms have been selected out of 3923 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 3923 SELRPN: 7 atoms have been selected out of 3923 SELRPN: 7 atoms have been selected out of 3923 SELRPN: 7 atoms have been selected out of 3923 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 3923 SELRPN: 8 atoms have been selected out of 3923 SELRPN: 8 atoms have been selected out of 3923 SELRPN: 8 atoms have been selected out of 3923 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 3923 SELRPN: 10 atoms have been selected out of 3923 SELRPN: 10 atoms have been selected out of 3923 SELRPN: 10 atoms have been selected out of 3923 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 3923 SELRPN: 3 atoms have been selected out of 3923 SELRPN: 3 atoms have been selected out of 3923 SELRPN: 3 atoms have been selected out of 3923 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 81 atoms have been selected out of 3923 SELRPN: 90 atoms have been selected out of 3923 SELRPN: 90 atoms have been selected out of 3923 SELRPN: 81 atoms have been selected out of 3923 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 89 atoms have been selected out of 3923 SELRPN: 90 atoms have been selected out of 3923 SELRPN: 90 atoms have been selected out of 3923 SELRPN: 90 atoms have been selected out of 3923 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 87 atoms have been selected out of 3923 SELRPN: 90 atoms have been selected out of 3923 SELRPN: 90 atoms have been selected out of 3923 SELRPN: 90 atoms have been selected out of 3923 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 90 atoms have been selected out of 3923 SELRPN: 90 atoms have been selected out of 3923 SELRPN: 90 atoms have been selected out of 3923 SELRPN: 90 atoms have been selected out of 3923 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 21 atoms have been selected out of 3923 SELRPN: 90 atoms have been selected out of 3923 SELRPN: 90 atoms have been selected out of 3923 SELRPN: 90 atoms have been selected out of 3923 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 3923 atoms have been selected out of 3923 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 3923 atoms have been selected out of 3923 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 3923 atoms have been selected out of 3923 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= 11769 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 11.90859 -19.00519 -6.76421 velocity [A/ps] : 0.05276 -0.02326 -0.04145 ang. mom. [amu A/ps] : -26576.03880-152537.74989 14731.34929 kin. ener. [Kcal/mol] : 1.18191 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 11.90859 -19.00519 -6.76421 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)=-2017.296 E(kin)=5247.056 temperature=448.711 | | Etotal =-7264.352 grad(E)=34.131 E(BOND)=1827.682 E(ANGL)=1675.644 | | E(DIHE)=2052.207 E(IMPR)=309.768 E(VDW )=297.380 E(ELEC)=-13486.719 | | E(HARM)=0.000 E(CDIH)=7.967 E(NCS )=0.000 E(NOE )=51.718 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 468826 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 468530 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 468541 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 468577 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-2304.023 E(kin)=5254.000 temperature=449.305 | | Etotal =-7558.023 grad(E)=33.424 E(BOND)=1793.831 E(ANGL)=1579.624 | | E(DIHE)=2040.294 E(IMPR)=265.057 E(VDW )=214.247 E(ELEC)=-13513.581 | | E(HARM)=0.000 E(CDIH)=14.277 E(NCS )=0.000 E(NOE )=48.226 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2202.393 E(kin)=5297.113 temperature=452.991 | | Etotal =-7499.506 grad(E)=33.623 E(BOND)=1734.759 E(ANGL)=1584.553 | | E(DIHE)=2044.058 E(IMPR)=264.330 E(VDW )=238.842 E(ELEC)=-13430.274 | | E(HARM)=0.000 E(CDIH)=9.683 E(NCS )=0.000 E(NOE )=54.543 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=82.939 E(kin)=42.808 temperature=3.661 | | Etotal =70.709 grad(E)=0.243 E(BOND)=38.771 E(ANGL)=32.629 | | E(DIHE)=9.055 E(IMPR)=16.884 E(VDW )=23.717 E(ELEC)=38.087 | | E(HARM)=0.000 E(CDIH)=2.966 E(NCS )=0.000 E(NOE )=3.569 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 468533 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 468401 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 468401 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 468307 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-2446.229 E(kin)=5283.453 temperature=451.823 | | Etotal =-7729.683 grad(E)=33.140 E(BOND)=1716.570 E(ANGL)=1467.516 | | E(DIHE)=2037.495 E(IMPR)=257.108 E(VDW )=184.113 E(ELEC)=-13456.552 | | E(HARM)=0.000 E(CDIH)=19.264 E(NCS )=0.000 E(NOE )=44.804 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2333.837 E(kin)=5280.556 temperature=451.576 | | Etotal =-7614.394 grad(E)=33.365 E(BOND)=1720.037 E(ANGL)=1531.091 | | E(DIHE)=2033.354 E(IMPR)=262.983 E(VDW )=234.731 E(ELEC)=-13454.368 | | E(HARM)=0.000 E(CDIH)=10.921 E(NCS )=0.000 E(NOE )=46.858 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=56.563 E(kin)=44.763 temperature=3.828 | | Etotal =78.562 grad(E)=0.176 E(BOND)=35.273 E(ANGL)=53.424 | | E(DIHE)=9.002 E(IMPR)=9.935 E(VDW )=27.799 E(ELEC)=31.143 | | E(HARM)=0.000 E(CDIH)=3.681 E(NCS )=0.000 E(NOE )=4.803 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-2268.115 E(kin)=5288.835 temperature=452.284 | | Etotal =-7556.950 grad(E)=33.494 E(BOND)=1727.398 E(ANGL)=1557.822 | | E(DIHE)=2038.706 E(IMPR)=263.656 E(VDW )=236.787 E(ELEC)=-13442.321 | | E(HARM)=0.000 E(CDIH)=10.302 E(NCS )=0.000 E(NOE )=50.700 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=96.739 E(kin)=44.572 temperature=3.812 | | Etotal =94.264 grad(E)=0.249 E(BOND)=37.787 E(ANGL)=51.710 | | E(DIHE)=10.496 E(IMPR)=13.869 E(VDW )=25.920 E(ELEC)=36.816 | | E(HARM)=0.000 E(CDIH)=3.399 E(NCS )=0.000 E(NOE )=5.716 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 468506 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 468670 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 468874 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 468816 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-2508.134 E(kin)=5261.596 temperature=449.954 | | Etotal =-7769.730 grad(E)=32.983 E(BOND)=1687.605 E(ANGL)=1533.532 | | E(DIHE)=2049.282 E(IMPR)=251.444 E(VDW )=270.639 E(ELEC)=-13623.012 | | E(HARM)=0.000 E(CDIH)=8.280 E(NCS )=0.000 E(NOE )=52.499 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2482.032 E(kin)=5268.947 temperature=450.583 | | Etotal =-7750.979 grad(E)=33.131 E(BOND)=1694.407 E(ANGL)=1505.545 | | E(DIHE)=2041.223 E(IMPR)=256.069 E(VDW )=262.005 E(ELEC)=-13573.656 | | E(HARM)=0.000 E(CDIH)=10.571 E(NCS )=0.000 E(NOE )=52.856 | | 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)=32.166 E(kin)=32.261 temperature=2.759 | | Etotal =43.392 grad(E)=0.217 E(BOND)=34.935 E(ANGL)=31.532 | | E(DIHE)=8.285 E(IMPR)=9.598 E(VDW )=23.807 E(ELEC)=62.639 | | E(HARM)=0.000 E(CDIH)=3.708 E(NCS )=0.000 E(NOE )=7.181 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-2339.421 E(kin)=5282.205 temperature=451.717 | | Etotal =-7621.626 grad(E)=33.373 E(BOND)=1716.401 E(ANGL)=1540.396 | | E(DIHE)=2039.545 E(IMPR)=261.127 E(VDW )=245.193 E(ELEC)=-13486.099 | | E(HARM)=0.000 E(CDIH)=10.392 E(NCS )=0.000 E(NOE )=51.419 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=129.433 E(kin)=41.943 temperature=3.587 | | Etotal =122.137 grad(E)=0.293 E(BOND)=40.008 E(ANGL)=52.166 | | E(DIHE)=9.886 E(IMPR)=13.105 E(VDW )=27.896 E(ELEC)=77.747 | | E(HARM)=0.000 E(CDIH)=3.508 E(NCS )=0.000 E(NOE )=6.325 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 468903 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 469165 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 469330 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 469532 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-2532.561 E(kin)=5308.729 temperature=453.985 | | Etotal =-7841.289 grad(E)=32.646 E(BOND)=1670.699 E(ANGL)=1479.533 | | E(DIHE)=2029.236 E(IMPR)=235.717 E(VDW )=230.737 E(ELEC)=-13552.253 | | E(HARM)=0.000 E(CDIH)=5.725 E(NCS )=0.000 E(NOE )=59.317 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2522.764 E(kin)=5266.318 temperature=450.358 | | Etotal =-7789.082 grad(E)=33.071 E(BOND)=1690.828 E(ANGL)=1504.104 | | E(DIHE)=2039.630 E(IMPR)=238.017 E(VDW )=272.843 E(ELEC)=-13604.742 | | E(HARM)=0.000 E(CDIH)=9.552 E(NCS )=0.000 E(NOE )=60.686 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=15.426 E(kin)=32.182 temperature=2.752 | | Etotal =33.564 grad(E)=0.218 E(BOND)=28.576 E(ANGL)=23.453 | | E(DIHE)=7.669 E(IMPR)=6.703 E(VDW )=24.142 E(ELEC)=26.002 | | E(HARM)=0.000 E(CDIH)=3.359 E(NCS )=0.000 E(NOE )=6.251 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-2385.257 E(kin)=5278.233 temperature=451.377 | | Etotal =-7663.490 grad(E)=33.297 E(BOND)=1710.008 E(ANGL)=1531.323 | | E(DIHE)=2039.566 E(IMPR)=255.350 E(VDW )=252.105 E(ELEC)=-13515.760 | | E(HARM)=0.000 E(CDIH)=10.182 E(NCS )=0.000 E(NOE )=53.736 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=137.575 E(kin)=40.320 temperature=3.448 | | Etotal =129.335 grad(E)=0.306 E(BOND)=39.080 E(ANGL)=49.249 | | E(DIHE)=9.381 E(IMPR)=15.497 E(VDW )=29.541 E(ELEC)=85.684 | | E(HARM)=0.000 E(CDIH)=3.490 E(NCS )=0.000 E(NOE )=7.475 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 11.90859 -19.00519 -6.76421 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 3923 SELRPN: 695 atoms have been selected out of 3923 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 3923 SELRPN: 695 atoms have been selected out of 3923 SELRPN: 695 atoms have been selected out of 3923 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 3923 atoms have been selected out of 3923 SELRPN: 3923 atoms have been selected out of 3923 SELRPN: 3923 atoms have been selected out of 3923 SELRPN: 3923 atoms have been selected out of 3923 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 3923 SELRPN: 7 atoms have been selected out of 3923 SELRPN: 7 atoms have been selected out of 3923 SELRPN: 7 atoms have been selected out of 3923 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 3923 SELRPN: 8 atoms have been selected out of 3923 SELRPN: 8 atoms have been selected out of 3923 SELRPN: 8 atoms have been selected out of 3923 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 3923 SELRPN: 10 atoms have been selected out of 3923 SELRPN: 10 atoms have been selected out of 3923 SELRPN: 10 atoms have been selected out of 3923 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 3923 SELRPN: 3 atoms have been selected out of 3923 SELRPN: 3 atoms have been selected out of 3923 SELRPN: 3 atoms have been selected out of 3923 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 81 atoms have been selected out of 3923 SELRPN: 90 atoms have been selected out of 3923 SELRPN: 90 atoms have been selected out of 3923 SELRPN: 81 atoms have been selected out of 3923 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 89 atoms have been selected out of 3923 SELRPN: 90 atoms have been selected out of 3923 SELRPN: 90 atoms have been selected out of 3923 SELRPN: 90 atoms have been selected out of 3923 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 87 atoms have been selected out of 3923 SELRPN: 90 atoms have been selected out of 3923 SELRPN: 90 atoms have been selected out of 3923 SELRPN: 90 atoms have been selected out of 3923 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 90 atoms have been selected out of 3923 SELRPN: 90 atoms have been selected out of 3923 SELRPN: 90 atoms have been selected out of 3923 SELRPN: 90 atoms have been selected out of 3923 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 21 atoms have been selected out of 3923 SELRPN: 90 atoms have been selected out of 3923 SELRPN: 90 atoms have been selected out of 3923 SELRPN: 90 atoms have been selected out of 3923 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 3923 atoms have been selected out of 3923 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 3923 atoms have been selected out of 3923 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 3923 atoms have been selected out of 3923 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= 11769 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 11.90859 -19.00519 -6.76421 velocity [A/ps] : 0.06869 -0.03093 -0.00472 ang. mom. [amu A/ps] : 27485.77637 -24037.91171 94183.39480 kin. ener. [Kcal/mol] : 1.33539 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 11.90859 -19.00519 -6.76421 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)=-2795.895 E(kin)=4935.019 temperature=422.026 | | Etotal =-7730.914 grad(E)=32.355 E(BOND)=1642.271 E(ANGL)=1524.050 | | E(DIHE)=2029.236 E(IMPR)=330.004 E(VDW )=230.737 E(ELEC)=-13552.253 | | E(HARM)=0.000 E(CDIH)=5.725 E(NCS )=0.000 E(NOE )=59.317 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 469942 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 470271 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 470435 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 470647 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-2987.636 E(kin)=5014.391 temperature=428.814 | | Etotal =-8002.027 grad(E)=32.201 E(BOND)=1618.260 E(ANGL)=1435.086 | | E(DIHE)=2032.336 E(IMPR)=289.720 E(VDW )=318.380 E(ELEC)=-13779.335 | | E(HARM)=0.000 E(CDIH)=13.964 E(NCS )=0.000 E(NOE )=69.564 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2899.739 E(kin)=4995.471 temperature=427.196 | | Etotal =-7895.210 grad(E)=32.341 E(BOND)=1655.493 E(ANGL)=1482.915 | | E(DIHE)=2045.198 E(IMPR)=278.163 E(VDW )=296.562 E(ELEC)=-13719.470 | | E(HARM)=0.000 E(CDIH)=10.215 E(NCS )=0.000 E(NOE )=55.714 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=81.594 E(kin)=41.292 temperature=3.531 | | Etotal =85.930 grad(E)=0.199 E(BOND)=32.501 E(ANGL)=30.745 | | E(DIHE)=12.893 E(IMPR)=16.002 E(VDW )=42.488 E(ELEC)=96.493 | | E(HARM)=0.000 E(CDIH)=2.420 E(NCS )=0.000 E(NOE )=9.393 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 470998 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 471405 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 471842 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-3139.802 E(kin)=5026.690 temperature=429.866 | | Etotal =-8166.492 grad(E)=31.956 E(BOND)=1653.584 E(ANGL)=1370.380 | | E(DIHE)=2024.364 E(IMPR)=269.633 E(VDW )=348.696 E(ELEC)=-13878.875 | | E(HARM)=0.000 E(CDIH)=8.425 E(NCS )=0.000 E(NOE )=37.301 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3100.946 E(kin)=4989.143 temperature=426.655 | | Etotal =-8090.089 grad(E)=32.038 E(BOND)=1637.408 E(ANGL)=1449.833 | | E(DIHE)=2030.215 E(IMPR)=276.551 E(VDW )=316.472 E(ELEC)=-13861.037 | | E(HARM)=0.000 E(CDIH)=8.581 E(NCS )=0.000 E(NOE )=51.888 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=52.549 E(kin)=42.958 temperature=3.674 | | Etotal =55.826 grad(E)=0.225 E(BOND)=27.951 E(ANGL)=41.613 | | E(DIHE)=10.858 E(IMPR)=10.355 E(VDW )=29.336 E(ELEC)=35.069 | | E(HARM)=0.000 E(CDIH)=3.249 E(NCS )=0.000 E(NOE )=10.791 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-3000.343 E(kin)=4992.307 temperature=426.925 | | Etotal =-7992.650 grad(E)=32.189 E(BOND)=1646.451 E(ANGL)=1466.374 | | E(DIHE)=2037.707 E(IMPR)=277.357 E(VDW )=306.517 E(ELEC)=-13790.254 | | E(HARM)=0.000 E(CDIH)=9.398 E(NCS )=0.000 E(NOE )=53.801 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=121.781 E(kin)=42.252 temperature=3.613 | | Etotal =121.428 grad(E)=0.261 E(BOND)=31.632 E(ANGL)=40.150 | | E(DIHE)=14.078 E(IMPR)=13.502 E(VDW )=37.842 E(ELEC)=101.394 | | E(HARM)=0.000 E(CDIH)=2.979 E(NCS )=0.000 E(NOE )=10.296 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 472223 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 472801 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 473440 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 473720 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-3209.938 E(kin)=4978.009 temperature=425.703 | | Etotal =-8187.946 grad(E)=31.521 E(BOND)=1634.209 E(ANGL)=1478.555 | | E(DIHE)=2018.729 E(IMPR)=261.422 E(VDW )=421.068 E(ELEC)=-14062.877 | | E(HARM)=0.000 E(CDIH)=8.635 E(NCS )=0.000 E(NOE )=52.312 | | 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)=-3186.491 E(kin)=4976.427 temperature=425.568 | | Etotal =-8162.918 grad(E)=31.892 E(BOND)=1622.112 E(ANGL)=1460.739 | | E(DIHE)=2031.905 E(IMPR)=255.623 E(VDW )=382.014 E(ELEC)=-13974.711 | | E(HARM)=0.000 E(CDIH)=9.996 E(NCS )=0.000 E(NOE )=49.405 | | 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)=25.522 E(kin)=30.649 temperature=2.621 | | Etotal =36.434 grad(E)=0.184 E(BOND)=28.007 E(ANGL)=32.493 | | E(DIHE)=10.274 E(IMPR)=5.997 E(VDW )=26.794 E(ELEC)=53.448 | | E(HARM)=0.000 E(CDIH)=2.734 E(NCS )=0.000 E(NOE )=6.680 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-3062.392 E(kin)=4987.014 temperature=426.473 | | Etotal =-8049.406 grad(E)=32.090 E(BOND)=1638.338 E(ANGL)=1464.496 | | E(DIHE)=2035.773 E(IMPR)=270.112 E(VDW )=331.682 E(ELEC)=-13851.739 | | E(HARM)=0.000 E(CDIH)=9.597 E(NCS )=0.000 E(NOE )=52.336 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=133.433 E(kin)=39.488 temperature=3.377 | | Etotal =129.286 grad(E)=0.276 E(BOND)=32.560 E(ANGL)=37.864 | | E(DIHE)=13.221 E(IMPR)=15.443 E(VDW )=49.605 E(ELEC)=123.964 | | E(HARM)=0.000 E(CDIH)=2.913 E(NCS )=0.000 E(NOE )=9.478 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 474171 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 474704 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 475531 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 476072 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-3336.183 E(kin)=4919.341 temperature=420.686 | | Etotal =-8255.524 grad(E)=31.823 E(BOND)=1650.362 E(ANGL)=1417.174 | | E(DIHE)=2022.343 E(IMPR)=277.932 E(VDW )=329.018 E(ELEC)=-14016.499 | | E(HARM)=0.000 E(CDIH)=10.209 E(NCS )=0.000 E(NOE )=53.937 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3256.963 E(kin)=4984.307 temperature=426.241 | | Etotal =-8241.271 grad(E)=31.810 E(BOND)=1618.889 E(ANGL)=1450.922 | | E(DIHE)=2025.723 E(IMPR)=267.011 E(VDW )=321.710 E(ELEC)=-13983.783 | | E(HARM)=0.000 E(CDIH)=9.541 E(NCS )=0.000 E(NOE )=48.715 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=43.868 E(kin)=29.111 temperature=2.489 | | Etotal =53.705 grad(E)=0.234 E(BOND)=28.092 E(ANGL)=30.024 | | E(DIHE)=6.925 E(IMPR)=15.604 E(VDW )=56.190 E(ELEC)=38.367 | | E(HARM)=0.000 E(CDIH)=2.624 E(NCS )=0.000 E(NOE )=3.353 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-3111.035 E(kin)=4986.337 temperature=426.415 | | Etotal =-8097.372 grad(E)=32.020 E(BOND)=1633.476 E(ANGL)=1461.102 | | E(DIHE)=2033.260 E(IMPR)=269.337 E(VDW )=329.189 E(ELEC)=-13884.750 | | E(HARM)=0.000 E(CDIH)=9.583 E(NCS )=0.000 E(NOE )=51.431 | | 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 200 steps ----------------------- | E(kin)+E(total)=144.682 E(kin)=37.185 temperature=3.180 | | Etotal =141.984 grad(E)=0.293 E(BOND)=32.609 E(ANGL)=36.540 | | E(DIHE)=12.729 E(IMPR)=15.542 E(VDW )=51.512 E(ELEC)=123.136 | | E(HARM)=0.000 E(CDIH)=2.844 E(NCS )=0.000 E(NOE )=8.523 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 11.90859 -19.00519 -6.76421 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 3923 SELRPN: 695 atoms have been selected out of 3923 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 3923 SELRPN: 695 atoms have been selected out of 3923 SELRPN: 695 atoms have been selected out of 3923 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 3923 atoms have been selected out of 3923 SELRPN: 3923 atoms have been selected out of 3923 SELRPN: 3923 atoms have been selected out of 3923 SELRPN: 3923 atoms have been selected out of 3923 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 3923 SELRPN: 7 atoms have been selected out of 3923 SELRPN: 7 atoms have been selected out of 3923 SELRPN: 7 atoms have been selected out of 3923 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 3923 SELRPN: 8 atoms have been selected out of 3923 SELRPN: 8 atoms have been selected out of 3923 SELRPN: 8 atoms have been selected out of 3923 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 3923 SELRPN: 10 atoms have been selected out of 3923 SELRPN: 10 atoms have been selected out of 3923 SELRPN: 10 atoms have been selected out of 3923 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 3923 SELRPN: 3 atoms have been selected out of 3923 SELRPN: 3 atoms have been selected out of 3923 SELRPN: 3 atoms have been selected out of 3923 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 81 atoms have been selected out of 3923 SELRPN: 90 atoms have been selected out of 3923 SELRPN: 90 atoms have been selected out of 3923 SELRPN: 81 atoms have been selected out of 3923 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 89 atoms have been selected out of 3923 SELRPN: 90 atoms have been selected out of 3923 SELRPN: 90 atoms have been selected out of 3923 SELRPN: 90 atoms have been selected out of 3923 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 87 atoms have been selected out of 3923 SELRPN: 90 atoms have been selected out of 3923 SELRPN: 90 atoms have been selected out of 3923 SELRPN: 90 atoms have been selected out of 3923 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 90 atoms have been selected out of 3923 SELRPN: 90 atoms have been selected out of 3923 SELRPN: 90 atoms have been selected out of 3923 SELRPN: 90 atoms have been selected out of 3923 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 21 atoms have been selected out of 3923 SELRPN: 90 atoms have been selected out of 3923 SELRPN: 90 atoms have been selected out of 3923 SELRPN: 90 atoms have been selected out of 3923 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 3923 atoms have been selected out of 3923 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 3923 atoms have been selected out of 3923 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 3923 atoms have been selected out of 3923 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= 11769 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 11.90859 -19.00519 -6.76421 velocity [A/ps] : -0.02068 0.02249 0.00704 ang. mom. [amu A/ps] :-114258.55850 -27589.95633-109278.23386 kin. ener. [Kcal/mol] : 0.23053 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 11.90859 -19.00519 -6.76421 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)=-3436.644 E(kin)=4694.890 temperature=401.491 | | Etotal =-8131.534 grad(E)=31.576 E(BOND)=1621.207 E(ANGL)=1459.147 | | E(DIHE)=2022.343 E(IMPR)=389.105 E(VDW )=329.018 E(ELEC)=-14016.499 | | E(HARM)=0.000 E(CDIH)=10.209 E(NCS )=0.000 E(NOE )=53.937 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 476222 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 476077 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 476249 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-3802.629 E(kin)=4651.754 temperature=397.803 | | Etotal =-8454.383 grad(E)=31.080 E(BOND)=1563.088 E(ANGL)=1407.747 | | E(DIHE)=1994.449 E(IMPR)=286.385 E(VDW )=386.848 E(ELEC)=-14149.574 | | E(HARM)=0.000 E(CDIH)=5.625 E(NCS )=0.000 E(NOE )=51.048 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3677.378 E(kin)=4721.359 temperature=403.755 | | Etotal =-8398.737 grad(E)=31.118 E(BOND)=1572.354 E(ANGL)=1379.860 | | E(DIHE)=2014.410 E(IMPR)=293.486 E(VDW )=337.448 E(ELEC)=-14059.742 | | E(HARM)=0.000 E(CDIH)=8.838 E(NCS )=0.000 E(NOE )=54.608 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=122.694 E(kin)=37.860 temperature=3.238 | | Etotal =101.799 grad(E)=0.263 E(BOND)=29.828 E(ANGL)=21.571 | | E(DIHE)=10.688 E(IMPR)=27.270 E(VDW )=24.039 E(ELEC)=61.264 | | E(HARM)=0.000 E(CDIH)=2.817 E(NCS )=0.000 E(NOE )=2.268 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 476381 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 476200 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 476492 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 476475 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-3853.881 E(kin)=4705.586 temperature=402.406 | | Etotal =-8559.466 grad(E)=30.765 E(BOND)=1573.979 E(ANGL)=1317.087 | | E(DIHE)=2029.639 E(IMPR)=277.303 E(VDW )=392.247 E(ELEC)=-14214.607 | | E(HARM)=0.000 E(CDIH)=19.647 E(NCS )=0.000 E(NOE )=45.238 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3837.612 E(kin)=4685.187 temperature=400.662 | | Etotal =-8522.799 grad(E)=30.875 E(BOND)=1545.816 E(ANGL)=1364.609 | | E(DIHE)=2019.968 E(IMPR)=278.100 E(VDW )=399.040 E(ELEC)=-14190.014 | | E(HARM)=0.000 E(CDIH)=9.906 E(NCS )=0.000 E(NOE )=49.777 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=16.912 E(kin)=30.798 temperature=2.634 | | Etotal =30.816 grad(E)=0.214 E(BOND)=35.576 E(ANGL)=25.756 | | E(DIHE)=10.627 E(IMPR)=5.399 E(VDW )=12.019 E(ELEC)=22.022 | | E(HARM)=0.000 E(CDIH)=4.271 E(NCS )=0.000 E(NOE )=3.104 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-3757.495 E(kin)=4703.273 temperature=402.208 | | Etotal =-8460.768 grad(E)=30.997 E(BOND)=1559.085 E(ANGL)=1372.235 | | E(DIHE)=2017.189 E(IMPR)=285.793 E(VDW )=368.244 E(ELEC)=-14124.878 | | E(HARM)=0.000 E(CDIH)=9.372 E(NCS )=0.000 E(NOE )=52.193 | | E(COUP)=0.000 E(CARB)=0.000 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)=118.695 E(kin)=38.962 temperature=3.332 | | Etotal =97.489 grad(E)=0.269 E(BOND)=35.408 E(ANGL)=24.950 | | E(DIHE)=11.014 E(IMPR)=21.109 E(VDW )=36.188 E(ELEC)=79.761 | | E(HARM)=0.000 E(CDIH)=3.657 E(NCS )=0.000 E(NOE )=3.636 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 476792 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 477151 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 477313 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 477461 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-3897.826 E(kin)=4703.179 temperature=402.200 | | Etotal =-8601.005 grad(E)=30.337 E(BOND)=1532.052 E(ANGL)=1309.858 | | E(DIHE)=2035.945 E(IMPR)=262.206 E(VDW )=412.045 E(ELEC)=-14226.252 | | E(HARM)=0.000 E(CDIH)=8.219 E(NCS )=0.000 E(NOE )=64.922 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3888.685 E(kin)=4682.185 temperature=400.405 | | Etotal =-8570.870 grad(E)=30.748 E(BOND)=1543.361 E(ANGL)=1338.992 | | E(DIHE)=2028.175 E(IMPR)=263.144 E(VDW )=429.793 E(ELEC)=-14236.758 | | E(HARM)=0.000 E(CDIH)=8.714 E(NCS )=0.000 E(NOE )=53.709 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=17.102 E(kin)=32.629 temperature=2.790 | | Etotal =33.347 grad(E)=0.256 E(BOND)=29.868 E(ANGL)=24.573 | | E(DIHE)=7.638 E(IMPR)=12.654 E(VDW )=13.733 E(ELEC)=29.603 | | E(HARM)=0.000 E(CDIH)=2.632 E(NCS )=0.000 E(NOE )=5.582 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-3801.225 E(kin)=4696.244 temperature=401.607 | | Etotal =-8497.468 grad(E)=30.914 E(BOND)=1553.844 E(ANGL)=1361.154 | | E(DIHE)=2020.851 E(IMPR)=278.244 E(VDW )=388.760 E(ELEC)=-14162.171 | | E(HARM)=0.000 E(CDIH)=9.153 E(NCS )=0.000 E(NOE )=52.698 | | 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 150 steps ----------------------- | E(kin)+E(total)=115.389 E(kin)=38.285 temperature=3.274 | | Etotal =96.957 grad(E)=0.289 E(BOND)=34.469 E(ANGL)=29.357 | | E(DIHE)=11.276 E(IMPR)=21.551 E(VDW )=42.164 E(ELEC)=85.528 | | E(HARM)=0.000 E(CDIH)=3.365 E(NCS )=0.000 E(NOE )=4.440 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 477843 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 478461 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 478935 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 479372 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-3915.910 E(kin)=4673.807 temperature=399.688 | | Etotal =-8589.717 grad(E)=30.383 E(BOND)=1523.245 E(ANGL)=1327.371 | | E(DIHE)=2011.950 E(IMPR)=267.471 E(VDW )=370.618 E(ELEC)=-14145.467 | | E(HARM)=0.000 E(CDIH)=7.790 E(NCS )=0.000 E(NOE )=47.305 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-3911.478 E(kin)=4679.809 temperature=400.202 | | Etotal =-8591.288 grad(E)=30.645 E(BOND)=1537.195 E(ANGL)=1353.429 | | E(DIHE)=2023.593 E(IMPR)=276.743 E(VDW )=362.794 E(ELEC)=-14207.333 | | E(HARM)=0.000 E(CDIH)=8.593 E(NCS )=0.000 E(NOE )=53.697 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=25.889 E(kin)=39.880 temperature=3.410 | | Etotal =45.422 grad(E)=0.332 E(BOND)=28.616 E(ANGL)=27.201 | | E(DIHE)=6.622 E(IMPR)=7.818 E(VDW )=25.404 E(ELEC)=34.586 | | E(HARM)=0.000 E(CDIH)=3.221 E(NCS )=0.000 E(NOE )=6.612 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-3828.788 E(kin)=4692.135 temperature=401.256 | | Etotal =-8520.923 grad(E)=30.847 E(BOND)=1549.682 E(ANGL)=1359.222 | | E(DIHE)=2021.537 E(IMPR)=277.869 E(VDW )=382.269 E(ELEC)=-14173.462 | | E(HARM)=0.000 E(CDIH)=9.013 E(NCS )=0.000 E(NOE )=52.948 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=111.502 E(kin)=39.339 temperature=3.364 | | Etotal =96.003 grad(E)=0.322 E(BOND)=33.879 E(ANGL)=29.027 | | E(DIHE)=10.379 E(IMPR)=19.079 E(VDW )=40.263 E(ELEC)=78.535 | | E(HARM)=0.000 E(CDIH)=3.338 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 11.90859 -19.00519 -6.76421 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 3923 SELRPN: 695 atoms have been selected out of 3923 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 3923 SELRPN: 695 atoms have been selected out of 3923 SELRPN: 695 atoms have been selected out of 3923 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 3923 atoms have been selected out of 3923 SELRPN: 3923 atoms have been selected out of 3923 SELRPN: 3923 atoms have been selected out of 3923 SELRPN: 3923 atoms have been selected out of 3923 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 3923 SELRPN: 7 atoms have been selected out of 3923 SELRPN: 7 atoms have been selected out of 3923 SELRPN: 7 atoms have been selected out of 3923 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 3923 SELRPN: 8 atoms have been selected out of 3923 SELRPN: 8 atoms have been selected out of 3923 SELRPN: 8 atoms have been selected out of 3923 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 3923 SELRPN: 10 atoms have been selected out of 3923 SELRPN: 10 atoms have been selected out of 3923 SELRPN: 10 atoms have been selected out of 3923 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 3923 SELRPN: 3 atoms have been selected out of 3923 SELRPN: 3 atoms have been selected out of 3923 SELRPN: 3 atoms have been selected out of 3923 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 81 atoms have been selected out of 3923 SELRPN: 90 atoms have been selected out of 3923 SELRPN: 90 atoms have been selected out of 3923 SELRPN: 81 atoms have been selected out of 3923 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 89 atoms have been selected out of 3923 SELRPN: 90 atoms have been selected out of 3923 SELRPN: 90 atoms have been selected out of 3923 SELRPN: 90 atoms have been selected out of 3923 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 87 atoms have been selected out of 3923 SELRPN: 90 atoms have been selected out of 3923 SELRPN: 90 atoms have been selected out of 3923 SELRPN: 90 atoms have been selected out of 3923 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 90 atoms have been selected out of 3923 SELRPN: 90 atoms have been selected out of 3923 SELRPN: 90 atoms have been selected out of 3923 SELRPN: 90 atoms have been selected out of 3923 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 21 atoms have been selected out of 3923 SELRPN: 90 atoms have been selected out of 3923 SELRPN: 90 atoms have been selected out of 3923 SELRPN: 90 atoms have been selected out of 3923 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 3923 atoms have been selected out of 3923 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 3923 atoms have been selected out of 3923 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 3923 atoms have been selected out of 3923 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= 11769 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 11.90859 -19.00519 -6.76421 velocity [A/ps] : 0.06742 0.04823 0.04086 ang. mom. [amu A/ps] : 69315.26172 65584.66350 83744.37741 kin. ener. [Kcal/mol] : 2.00222 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 11.90859 -19.00519 -6.76421 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)=-4069.101 E(kin)=4403.134 temperature=376.541 | | Etotal =-8472.235 grad(E)=30.204 E(BOND)=1494.873 E(ANGL)=1366.236 | | E(DIHE)=2011.950 E(IMPR)=374.459 E(VDW )=370.618 E(ELEC)=-14145.467 | | E(HARM)=0.000 E(CDIH)=7.790 E(NCS )=0.000 E(NOE )=47.305 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 479294 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 479096 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 479497 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-4435.247 E(kin)=4474.831 temperature=382.673 | | Etotal =-8910.079 grad(E)=29.565 E(BOND)=1498.679 E(ANGL)=1245.835 | | E(DIHE)=2027.190 E(IMPR)=261.806 E(VDW )=361.653 E(ELEC)=-14376.528 | | E(HARM)=0.000 E(CDIH)=10.426 E(NCS )=0.000 E(NOE )=60.860 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4270.397 E(kin)=4432.000 temperature=379.010 | | Etotal =-8702.397 grad(E)=30.258 E(BOND)=1492.739 E(ANGL)=1336.409 | | E(DIHE)=2022.824 E(IMPR)=300.495 E(VDW )=376.388 E(ELEC)=-14296.302 | | E(HARM)=0.000 E(CDIH)=8.345 E(NCS )=0.000 E(NOE )=56.705 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=125.030 E(kin)=42.009 temperature=3.592 | | Etotal =123.840 grad(E)=0.489 E(BOND)=22.919 E(ANGL)=35.669 | | E(DIHE)=11.366 E(IMPR)=25.727 E(VDW )=14.784 E(ELEC)=68.817 | | E(HARM)=0.000 E(CDIH)=2.784 E(NCS )=0.000 E(NOE )=4.153 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 479588 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 479849 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 480257 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 480630 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-4595.170 E(kin)=4413.627 temperature=377.439 | | Etotal =-9008.797 grad(E)=29.483 E(BOND)=1458.472 E(ANGL)=1276.707 | | E(DIHE)=2016.332 E(IMPR)=249.490 E(VDW )=443.022 E(ELEC)=-14516.863 | | E(HARM)=0.000 E(CDIH)=8.422 E(NCS )=0.000 E(NOE )=55.622 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4529.445 E(kin)=4403.467 temperature=376.570 | | Etotal =-8932.912 grad(E)=29.752 E(BOND)=1459.406 E(ANGL)=1287.180 | | E(DIHE)=2016.187 E(IMPR)=260.678 E(VDW )=401.957 E(ELEC)=-14422.674 | | E(HARM)=0.000 E(CDIH)=7.285 E(NCS )=0.000 E(NOE )=57.068 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=42.026 E(kin)=35.454 temperature=3.032 | | Etotal =50.669 grad(E)=0.388 E(BOND)=25.049 E(ANGL)=29.050 | | E(DIHE)=5.140 E(IMPR)=13.147 E(VDW )=23.640 E(ELEC)=53.790 | | E(HARM)=0.000 E(CDIH)=2.422 E(NCS )=0.000 E(NOE )=5.811 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-4399.921 E(kin)=4417.734 temperature=377.790 | | Etotal =-8817.654 grad(E)=30.005 E(BOND)=1476.073 E(ANGL)=1311.795 | | E(DIHE)=2019.505 E(IMPR)=280.587 E(VDW )=389.173 E(ELEC)=-14359.488 | | E(HARM)=0.000 E(CDIH)=7.815 E(NCS )=0.000 E(NOE )=56.887 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=159.612 E(kin)=41.405 temperature=3.541 | | Etotal =149.118 grad(E)=0.508 E(BOND)=29.225 E(ANGL)=40.792 | | E(DIHE)=9.424 E(IMPR)=28.525 E(VDW )=23.498 E(ELEC)=88.357 | | E(HARM)=0.000 E(CDIH)=2.662 E(NCS )=0.000 E(NOE )=5.053 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 481103 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 481641 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 482395 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-4627.364 E(kin)=4362.538 temperature=373.070 | | Etotal =-8989.901 grad(E)=29.695 E(BOND)=1449.242 E(ANGL)=1288.487 | | E(DIHE)=2019.273 E(IMPR)=246.547 E(VDW )=522.550 E(ELEC)=-14579.954 | | E(HARM)=0.000 E(CDIH)=3.411 E(NCS )=0.000 E(NOE )=60.544 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4641.249 E(kin)=4388.206 temperature=375.265 | | Etotal =-9029.455 grad(E)=29.578 E(BOND)=1450.442 E(ANGL)=1278.589 | | E(DIHE)=2008.994 E(IMPR)=256.151 E(VDW )=515.774 E(ELEC)=-14602.297 | | E(HARM)=0.000 E(CDIH)=6.812 E(NCS )=0.000 E(NOE )=56.080 | | 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)=20.892 E(kin)=34.651 temperature=2.963 | | Etotal =39.339 grad(E)=0.481 E(BOND)=25.076 E(ANGL)=27.506 | | E(DIHE)=9.000 E(IMPR)=9.273 E(VDW )=35.535 E(ELEC)=49.370 | | E(HARM)=0.000 E(CDIH)=3.016 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 150 steps ----------------------------- | E(kin)+E(total)=-4480.363 E(kin)=4407.891 temperature=376.948 | | Etotal =-8888.255 grad(E)=29.863 E(BOND)=1467.529 E(ANGL)=1300.726 | | E(DIHE)=2016.001 E(IMPR)=272.441 E(VDW )=431.373 E(ELEC)=-14440.425 | | E(HARM)=0.000 E(CDIH)=7.481 E(NCS )=0.000 E(NOE )=56.618 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=173.411 E(kin)=41.676 temperature=3.564 | | Etotal =159.087 grad(E)=0.539 E(BOND)=30.414 E(ANGL)=40.082 | | E(DIHE)=10.525 E(IMPR)=26.530 E(VDW )=65.960 E(ELEC)=138.269 | | E(HARM)=0.000 E(CDIH)=2.825 E(NCS )=0.000 E(NOE )=5.238 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 483116 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 483562 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 484300 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 485042 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-4640.795 E(kin)=4372.274 temperature=373.902 | | Etotal =-9013.069 grad(E)=30.121 E(BOND)=1490.504 E(ANGL)=1313.254 | | E(DIHE)=2018.625 E(IMPR)=279.441 E(VDW )=489.380 E(ELEC)=-14649.306 | | E(HARM)=0.000 E(CDIH)=5.771 E(NCS )=0.000 E(NOE )=39.260 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4619.007 E(kin)=4388.620 temperature=375.300 | | Etotal =-9007.627 grad(E)=29.637 E(BOND)=1454.682 E(ANGL)=1285.655 | | E(DIHE)=2012.599 E(IMPR)=262.010 E(VDW )=484.813 E(ELEC)=-14567.955 | | E(HARM)=0.000 E(CDIH)=7.158 E(NCS )=0.000 E(NOE )=53.412 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=13.870 E(kin)=29.189 temperature=2.496 | | Etotal =32.453 grad(E)=0.287 E(BOND)=18.559 E(ANGL)=28.095 | | E(DIHE)=9.246 E(IMPR)=14.189 E(VDW )=17.280 E(ELEC)=27.418 | | E(HARM)=0.000 E(CDIH)=1.782 E(NCS )=0.000 E(NOE )=5.963 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-4515.024 E(kin)=4403.073 temperature=376.536 | | Etotal =-8918.098 grad(E)=29.806 E(BOND)=1464.317 E(ANGL)=1296.959 | | E(DIHE)=2015.151 E(IMPR)=269.834 E(VDW )=444.733 E(ELEC)=-14472.307 | | E(HARM)=0.000 E(CDIH)=7.400 E(NCS )=0.000 E(NOE )=55.816 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=161.882 E(kin)=39.816 temperature=3.405 | | Etotal =148.043 grad(E)=0.498 E(BOND)=28.475 E(ANGL)=38.011 | | E(DIHE)=10.326 E(IMPR)=24.466 E(VDW )=62.235 E(ELEC)=132.576 | | E(HARM)=0.000 E(CDIH)=2.607 E(NCS )=0.000 E(NOE )=5.603 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 11.90859 -19.00519 -6.76421 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 3923 SELRPN: 695 atoms have been selected out of 3923 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 3923 SELRPN: 695 atoms have been selected out of 3923 SELRPN: 695 atoms have been selected out of 3923 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 3923 atoms have been selected out of 3923 SELRPN: 3923 atoms have been selected out of 3923 SELRPN: 3923 atoms have been selected out of 3923 SELRPN: 3923 atoms have been selected out of 3923 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 3923 SELRPN: 7 atoms have been selected out of 3923 SELRPN: 7 atoms have been selected out of 3923 SELRPN: 7 atoms have been selected out of 3923 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 3923 SELRPN: 8 atoms have been selected out of 3923 SELRPN: 8 atoms have been selected out of 3923 SELRPN: 8 atoms have been selected out of 3923 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 3923 SELRPN: 10 atoms have been selected out of 3923 SELRPN: 10 atoms have been selected out of 3923 SELRPN: 10 atoms have been selected out of 3923 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 3923 SELRPN: 3 atoms have been selected out of 3923 SELRPN: 3 atoms have been selected out of 3923 SELRPN: 3 atoms have been selected out of 3923 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 81 atoms have been selected out of 3923 SELRPN: 90 atoms have been selected out of 3923 SELRPN: 90 atoms have been selected out of 3923 SELRPN: 81 atoms have been selected out of 3923 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 89 atoms have been selected out of 3923 SELRPN: 90 atoms have been selected out of 3923 SELRPN: 90 atoms have been selected out of 3923 SELRPN: 90 atoms have been selected out of 3923 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 87 atoms have been selected out of 3923 SELRPN: 90 atoms have been selected out of 3923 SELRPN: 90 atoms have been selected out of 3923 SELRPN: 90 atoms have been selected out of 3923 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 90 atoms have been selected out of 3923 SELRPN: 90 atoms have been selected out of 3923 SELRPN: 90 atoms have been selected out of 3923 SELRPN: 90 atoms have been selected out of 3923 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 21 atoms have been selected out of 3923 SELRPN: 90 atoms have been selected out of 3923 SELRPN: 90 atoms have been selected out of 3923 SELRPN: 90 atoms have been selected out of 3923 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 3923 atoms have been selected out of 3923 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 3923 atoms have been selected out of 3923 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 3923 atoms have been selected out of 3923 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= 11769 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 11.90859 -19.00519 -6.76421 velocity [A/ps] : -0.03749 -0.02987 -0.02394 ang. mom. [amu A/ps] : 24219.91673 -84414.16750 104113.89195 kin. ener. [Kcal/mol] : 0.67290 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 11.90859 -19.00519 -6.76421 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)=-4729.669 E(kin)=4159.675 temperature=355.722 | | Etotal =-8889.344 grad(E)=30.025 E(BOND)=1463.074 E(ANGL)=1352.633 | | E(DIHE)=2018.625 E(IMPR)=391.218 E(VDW )=489.380 E(ELEC)=-14649.306 | | E(HARM)=0.000 E(CDIH)=5.771 E(NCS )=0.000 E(NOE )=39.260 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 485399 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 485315 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 485388 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-5190.532 E(kin)=4103.726 temperature=350.937 | | Etotal =-9294.258 grad(E)=29.226 E(BOND)=1393.831 E(ANGL)=1209.933 | | E(DIHE)=2045.877 E(IMPR)=244.226 E(VDW )=510.160 E(ELEC)=-14759.461 | | E(HARM)=0.000 E(CDIH)=4.755 E(NCS )=0.000 E(NOE )=56.420 | | 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)=-4965.948 E(kin)=4148.290 temperature=354.748 | | Etotal =-9114.237 grad(E)=29.504 E(BOND)=1452.576 E(ANGL)=1261.728 | | E(DIHE)=2031.758 E(IMPR)=269.060 E(VDW )=520.426 E(ELEC)=-14705.910 | | E(HARM)=0.000 E(CDIH)=7.837 E(NCS )=0.000 E(NOE )=48.289 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=127.327 E(kin)=30.265 temperature=2.588 | | Etotal =127.510 grad(E)=0.270 E(BOND)=33.436 E(ANGL)=43.993 | | E(DIHE)=8.507 E(IMPR)=31.126 E(VDW )=23.115 E(ELEC)=46.918 | | E(HARM)=0.000 E(CDIH)=3.023 E(NCS )=0.000 E(NOE )=6.250 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 485365 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 485566 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 485839 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-5227.835 E(kin)=4083.845 temperature=349.237 | | Etotal =-9311.680 grad(E)=28.995 E(BOND)=1408.435 E(ANGL)=1254.517 | | E(DIHE)=2006.510 E(IMPR)=240.700 E(VDW )=554.775 E(ELEC)=-14835.763 | | E(HARM)=0.000 E(CDIH)=6.987 E(NCS )=0.000 E(NOE )=52.160 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-5228.255 E(kin)=4096.256 temperature=350.298 | | Etotal =-9324.511 grad(E)=29.145 E(BOND)=1421.352 E(ANGL)=1219.566 | | E(DIHE)=2024.319 E(IMPR)=241.308 E(VDW )=514.963 E(ELEC)=-14804.044 | | E(HARM)=0.000 E(CDIH)=7.092 E(NCS )=0.000 E(NOE )=50.932 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=27.796 E(kin)=39.756 temperature=3.400 | | Etotal =44.479 grad(E)=0.324 E(BOND)=29.715 E(ANGL)=26.806 | | E(DIHE)=8.618 E(IMPR)=15.161 E(VDW )=20.486 E(ELEC)=32.648 | | E(HARM)=0.000 E(CDIH)=2.723 E(NCS )=0.000 E(NOE )=5.927 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-5097.101 E(kin)=4122.273 temperature=352.523 | | Etotal =-9219.374 grad(E)=29.325 E(BOND)=1436.964 E(ANGL)=1240.647 | | E(DIHE)=2028.038 E(IMPR)=255.184 E(VDW )=517.695 E(ELEC)=-14754.977 | | E(HARM)=0.000 E(CDIH)=7.465 E(NCS )=0.000 E(NOE )=49.610 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=160.293 E(kin)=43.876 temperature=3.752 | | Etotal =142.029 grad(E)=0.348 E(BOND)=35.273 E(ANGL)=42.088 | | E(DIHE)=9.335 E(IMPR)=28.141 E(VDW )=22.010 E(ELEC)=63.570 | | E(HARM)=0.000 E(CDIH)=2.901 E(NCS )=0.000 E(NOE )=6.232 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 486141 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 486616 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 487147 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 487399 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-5336.768 E(kin)=4096.373 temperature=350.308 | | Etotal =-9433.141 grad(E)=29.004 E(BOND)=1396.622 E(ANGL)=1199.344 | | E(DIHE)=1996.852 E(IMPR)=248.250 E(VDW )=566.361 E(ELEC)=-14891.885 | | E(HARM)=0.000 E(CDIH)=4.488 E(NCS )=0.000 E(NOE )=46.827 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5299.254 E(kin)=4106.651 temperature=351.187 | | Etotal =-9405.905 grad(E)=29.061 E(BOND)=1426.734 E(ANGL)=1214.800 | | E(DIHE)=2008.108 E(IMPR)=240.022 E(VDW )=588.236 E(ELEC)=-14944.159 | | E(HARM)=0.000 E(CDIH)=8.320 E(NCS )=0.000 E(NOE )=52.033 | | 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 50 steps ----------------------- | E(kin)+E(total)=49.864 E(kin)=28.056 temperature=2.399 | | Etotal =50.516 grad(E)=0.237 E(BOND)=23.970 E(ANGL)=31.029 | | E(DIHE)=6.211 E(IMPR)=6.556 E(VDW )=14.281 E(ELEC)=31.502 | | E(HARM)=0.000 E(CDIH)=2.738 E(NCS )=0.000 E(NOE )=7.036 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-5164.486 E(kin)=4117.065 temperature=352.078 | | Etotal =-9281.551 grad(E)=29.237 E(BOND)=1433.554 E(ANGL)=1232.031 | | E(DIHE)=2021.395 E(IMPR)=250.130 E(VDW )=541.209 E(ELEC)=-14818.038 | | E(HARM)=0.000 E(CDIH)=7.750 E(NCS )=0.000 E(NOE )=50.418 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=164.436 E(kin)=40.000 temperature=3.421 | | Etotal =148.427 grad(E)=0.339 E(BOND)=32.315 E(ANGL)=40.624 | | E(DIHE)=12.619 E(IMPR)=24.359 E(VDW )=38.688 E(ELEC)=104.777 | | E(HARM)=0.000 E(CDIH)=2.876 E(NCS )=0.000 E(NOE )=6.611 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 487440 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 487663 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 487928 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 488323 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-5400.401 E(kin)=4103.950 temperature=350.956 | | Etotal =-9504.351 grad(E)=29.145 E(BOND)=1414.560 E(ANGL)=1221.001 | | E(DIHE)=2011.214 E(IMPR)=215.878 E(VDW )=575.674 E(ELEC)=-14990.825 | | E(HARM)=0.000 E(CDIH)=5.217 E(NCS )=0.000 E(NOE )=42.931 | | 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)=-5363.369 E(kin)=4101.606 temperature=350.756 | | Etotal =-9464.975 grad(E)=28.975 E(BOND)=1420.163 E(ANGL)=1218.722 | | E(DIHE)=2003.770 E(IMPR)=229.945 E(VDW )=517.172 E(ELEC)=-14917.795 | | E(HARM)=0.000 E(CDIH)=8.129 E(NCS )=0.000 E(NOE )=54.920 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=22.909 E(kin)=29.622 temperature=2.533 | | Etotal =37.704 grad(E)=0.278 E(BOND)=28.723 E(ANGL)=21.592 | | E(DIHE)=5.748 E(IMPR)=10.085 E(VDW )=27.267 E(ELEC)=36.139 | | E(HARM)=0.000 E(CDIH)=3.022 E(NCS )=0.000 E(NOE )=6.053 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-5214.207 E(kin)=4113.201 temperature=351.747 | | Etotal =-9327.407 grad(E)=29.171 E(BOND)=1430.206 E(ANGL)=1228.704 | | E(DIHE)=2016.989 E(IMPR)=245.084 E(VDW )=535.199 E(ELEC)=-14842.977 | | E(HARM)=0.000 E(CDIH)=7.845 E(NCS )=0.000 E(NOE )=51.543 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=166.815 E(kin)=38.265 temperature=3.272 | | Etotal =152.272 grad(E)=0.344 E(BOND)=31.985 E(ANGL)=37.249 | | E(DIHE)=13.636 E(IMPR)=23.384 E(VDW )=37.640 E(ELEC)=102.108 | | E(HARM)=0.000 E(CDIH)=2.918 E(NCS )=0.000 E(NOE )=6.763 | | 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] : 11.90859 -19.00519 -6.76421 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 3923 SELRPN: 695 atoms have been selected out of 3923 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 3923 SELRPN: 695 atoms have been selected out of 3923 SELRPN: 695 atoms have been selected out of 3923 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 3923 atoms have been selected out of 3923 SELRPN: 3923 atoms have been selected out of 3923 SELRPN: 3923 atoms have been selected out of 3923 SELRPN: 3923 atoms have been selected out of 3923 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 3923 SELRPN: 7 atoms have been selected out of 3923 SELRPN: 7 atoms have been selected out of 3923 SELRPN: 7 atoms have been selected out of 3923 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 3923 SELRPN: 8 atoms have been selected out of 3923 SELRPN: 8 atoms have been selected out of 3923 SELRPN: 8 atoms have been selected out of 3923 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 3923 SELRPN: 10 atoms have been selected out of 3923 SELRPN: 10 atoms have been selected out of 3923 SELRPN: 10 atoms have been selected out of 3923 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 3923 SELRPN: 3 atoms have been selected out of 3923 SELRPN: 3 atoms have been selected out of 3923 SELRPN: 3 atoms have been selected out of 3923 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 81 atoms have been selected out of 3923 SELRPN: 90 atoms have been selected out of 3923 SELRPN: 90 atoms have been selected out of 3923 SELRPN: 81 atoms have been selected out of 3923 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 89 atoms have been selected out of 3923 SELRPN: 90 atoms have been selected out of 3923 SELRPN: 90 atoms have been selected out of 3923 SELRPN: 90 atoms have been selected out of 3923 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 87 atoms have been selected out of 3923 SELRPN: 90 atoms have been selected out of 3923 SELRPN: 90 atoms have been selected out of 3923 SELRPN: 90 atoms have been selected out of 3923 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 90 atoms have been selected out of 3923 SELRPN: 90 atoms have been selected out of 3923 SELRPN: 90 atoms have been selected out of 3923 SELRPN: 90 atoms have been selected out of 3923 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 21 atoms have been selected out of 3923 SELRPN: 90 atoms have been selected out of 3923 SELRPN: 90 atoms have been selected out of 3923 SELRPN: 90 atoms have been selected out of 3923 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 3923 atoms have been selected out of 3923 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 3923 atoms have been selected out of 3923 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 3923 atoms have been selected out of 3923 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= 11769 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 11.90859 -19.00519 -6.76421 velocity [A/ps] : -0.01143 0.01367 -0.02632 ang. mom. [amu A/ps] : 217718.36206 -98724.87601 -14841.70967 kin. ener. [Kcal/mol] : 0.23675 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 11.90859 -19.00519 -6.76421 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)=-5596.132 E(kin)=3804.023 temperature=325.307 | | Etotal =-9400.155 grad(E)=29.150 E(BOND)=1391.076 E(ANGL)=1262.329 | | E(DIHE)=2011.214 E(IMPR)=302.229 E(VDW )=575.674 E(ELEC)=-14990.825 | | E(HARM)=0.000 E(CDIH)=5.217 E(NCS )=0.000 E(NOE )=42.931 | | 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 488401 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 488643 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 488938 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-5907.923 E(kin)=3789.448 temperature=324.061 | | Etotal =-9697.371 grad(E)=28.423 E(BOND)=1375.070 E(ANGL)=1148.144 | | E(DIHE)=2014.885 E(IMPR)=247.769 E(VDW )=627.036 E(ELEC)=-15178.982 | | E(HARM)=0.000 E(CDIH)=7.773 E(NCS )=0.000 E(NOE )=60.934 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5780.527 E(kin)=3838.551 temperature=328.260 | | Etotal =-9619.077 grad(E)=28.536 E(BOND)=1395.266 E(ANGL)=1187.583 | | E(DIHE)=2008.691 E(IMPR)=244.938 E(VDW )=534.575 E(ELEC)=-15047.998 | | E(HARM)=0.000 E(CDIH)=7.077 E(NCS )=0.000 E(NOE )=50.792 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=95.996 E(kin)=29.653 temperature=2.536 | | Etotal =86.868 grad(E)=0.332 E(BOND)=31.156 E(ANGL)=25.763 | | E(DIHE)=8.550 E(IMPR)=17.021 E(VDW )=36.698 E(ELEC)=73.205 | | E(HARM)=0.000 E(CDIH)=2.587 E(NCS )=0.000 E(NOE )=3.867 | | 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 489292 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 489428 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 489638 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 489667 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-6018.307 E(kin)=3832.561 temperature=327.748 | | Etotal =-9850.868 grad(E)=27.827 E(BOND)=1328.723 E(ANGL)=1103.382 | | E(DIHE)=2041.179 E(IMPR)=224.887 E(VDW )=570.693 E(ELEC)=-15197.961 | | E(HARM)=0.000 E(CDIH)=4.290 E(NCS )=0.000 E(NOE )=73.937 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5972.393 E(kin)=3814.279 temperature=326.184 | | Etotal =-9786.672 grad(E)=28.166 E(BOND)=1363.399 E(ANGL)=1141.538 | | E(DIHE)=2028.621 E(IMPR)=239.479 E(VDW )=602.933 E(ELEC)=-15225.862 | | E(HARM)=0.000 E(CDIH)=7.670 E(NCS )=0.000 E(NOE )=55.550 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=31.628 E(kin)=28.663 temperature=2.451 | | Etotal =38.248 grad(E)=0.250 E(BOND)=25.881 E(ANGL)=19.021 | | E(DIHE)=10.831 E(IMPR)=10.064 E(VDW )=21.563 E(ELEC)=25.215 | | E(HARM)=0.000 E(CDIH)=3.206 E(NCS )=0.000 E(NOE )=9.088 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-5876.460 E(kin)=3826.415 temperature=327.222 | | Etotal =-9702.874 grad(E)=28.351 E(BOND)=1379.332 E(ANGL)=1164.560 | | E(DIHE)=2018.656 E(IMPR)=242.209 E(VDW )=568.754 E(ELEC)=-15136.930 | | E(HARM)=0.000 E(CDIH)=7.373 E(NCS )=0.000 E(NOE )=53.171 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=119.629 E(kin)=31.587 temperature=2.701 | | Etotal =107.361 grad(E)=0.347 E(BOND)=32.774 E(ANGL)=32.292 | | E(DIHE)=13.947 E(IMPR)=14.246 E(VDW )=45.542 E(ELEC)=104.433 | | E(HARM)=0.000 E(CDIH)=2.928 E(NCS )=0.000 E(NOE )=7.378 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 489869 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 490180 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 490705 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-6031.776 E(kin)=3795.114 temperature=324.546 | | Etotal =-9826.890 grad(E)=28.003 E(BOND)=1353.930 E(ANGL)=1121.213 | | E(DIHE)=2026.578 E(IMPR)=237.606 E(VDW )=579.932 E(ELEC)=-15208.995 | | E(HARM)=0.000 E(CDIH)=6.973 E(NCS )=0.000 E(NOE )=55.873 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6014.896 E(kin)=3801.702 temperature=325.109 | | Etotal =-9816.598 grad(E)=28.017 E(BOND)=1359.755 E(ANGL)=1135.303 | | E(DIHE)=2028.977 E(IMPR)=230.383 E(VDW )=594.570 E(ELEC)=-15226.998 | | E(HARM)=0.000 E(CDIH)=6.688 E(NCS )=0.000 E(NOE )=54.724 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=11.635 E(kin)=25.323 temperature=2.166 | | Etotal =25.829 grad(E)=0.133 E(BOND)=27.451 E(ANGL)=25.581 | | E(DIHE)=5.523 E(IMPR)=10.302 E(VDW )=8.498 E(ELEC)=21.159 | | E(HARM)=0.000 E(CDIH)=2.590 E(NCS )=0.000 E(NOE )=5.098 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-5922.605 E(kin)=3818.177 temperature=326.518 | | Etotal =-9740.782 grad(E)=28.239 E(BOND)=1372.807 E(ANGL)=1154.808 | | E(DIHE)=2022.096 E(IMPR)=238.267 E(VDW )=577.359 E(ELEC)=-15166.952 | | E(HARM)=0.000 E(CDIH)=7.145 E(NCS )=0.000 E(NOE )=53.689 | | 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 150 steps ----------------------- | E(kin)+E(total)=117.663 E(kin)=31.853 temperature=2.724 | | Etotal =103.830 grad(E)=0.333 E(BOND)=32.441 E(ANGL)=33.220 | | E(DIHE)=12.787 E(IMPR)=14.204 E(VDW )=39.432 E(ELEC)=96.035 | | E(HARM)=0.000 E(CDIH)=2.838 E(NCS )=0.000 E(NOE )=6.744 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 490686 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 491108 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 491351 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 491678 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-6111.968 E(kin)=3845.622 temperature=328.865 | | Etotal =-9957.590 grad(E)=27.598 E(BOND)=1313.648 E(ANGL)=1110.626 | | E(DIHE)=2026.008 E(IMPR)=222.508 E(VDW )=542.880 E(ELEC)=-15216.030 | | E(HARM)=0.000 E(CDIH)=3.821 E(NCS )=0.000 E(NOE )=38.949 | | 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)=-6055.790 E(kin)=3811.243 temperature=325.925 | | Etotal =-9867.032 grad(E)=27.965 E(BOND)=1357.511 E(ANGL)=1120.669 | | E(DIHE)=2014.460 E(IMPR)=229.569 E(VDW )=553.475 E(ELEC)=-15204.041 | | E(HARM)=0.000 E(CDIH)=7.531 E(NCS )=0.000 E(NOE )=53.793 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=22.230 E(kin)=28.326 temperature=2.422 | | Etotal =39.550 grad(E)=0.209 E(BOND)=25.883 E(ANGL)=23.922 | | E(DIHE)=8.202 E(IMPR)=9.847 E(VDW )=14.526 E(ELEC)=20.495 | | E(HARM)=0.000 E(CDIH)=1.721 E(NCS )=0.000 E(NOE )=5.549 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-5955.901 E(kin)=3816.444 temperature=326.370 | | Etotal =-9772.345 grad(E)=28.171 E(BOND)=1368.983 E(ANGL)=1146.273 | | E(DIHE)=2020.187 E(IMPR)=236.092 E(VDW )=571.388 E(ELEC)=-15176.225 | | E(HARM)=0.000 E(CDIH)=7.241 E(NCS )=0.000 E(NOE )=53.715 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=117.613 E(kin)=31.154 temperature=2.664 | | Etotal =107.075 grad(E)=0.329 E(BOND)=31.634 E(ANGL)=34.485 | | E(DIHE)=12.263 E(IMPR)=13.775 E(VDW )=36.413 E(ELEC)=85.323 | | E(HARM)=0.000 E(CDIH)=2.610 E(NCS )=0.000 E(NOE )=6.466 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 11.90859 -19.00519 -6.76421 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 3923 SELRPN: 695 atoms have been selected out of 3923 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 3923 SELRPN: 695 atoms have been selected out of 3923 SELRPN: 695 atoms have been selected out of 3923 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 3923 atoms have been selected out of 3923 SELRPN: 3923 atoms have been selected out of 3923 SELRPN: 3923 atoms have been selected out of 3923 SELRPN: 3923 atoms have been selected out of 3923 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 3923 SELRPN: 7 atoms have been selected out of 3923 SELRPN: 7 atoms have been selected out of 3923 SELRPN: 7 atoms have been selected out of 3923 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 3923 SELRPN: 8 atoms have been selected out of 3923 SELRPN: 8 atoms have been selected out of 3923 SELRPN: 8 atoms have been selected out of 3923 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 3923 SELRPN: 10 atoms have been selected out of 3923 SELRPN: 10 atoms have been selected out of 3923 SELRPN: 10 atoms have been selected out of 3923 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 3923 SELRPN: 3 atoms have been selected out of 3923 SELRPN: 3 atoms have been selected out of 3923 SELRPN: 3 atoms have been selected out of 3923 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 81 atoms have been selected out of 3923 SELRPN: 90 atoms have been selected out of 3923 SELRPN: 90 atoms have been selected out of 3923 SELRPN: 81 atoms have been selected out of 3923 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 89 atoms have been selected out of 3923 SELRPN: 90 atoms have been selected out of 3923 SELRPN: 90 atoms have been selected out of 3923 SELRPN: 90 atoms have been selected out of 3923 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 87 atoms have been selected out of 3923 SELRPN: 90 atoms have been selected out of 3923 SELRPN: 90 atoms have been selected out of 3923 SELRPN: 90 atoms have been selected out of 3923 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 90 atoms have been selected out of 3923 SELRPN: 90 atoms have been selected out of 3923 SELRPN: 90 atoms have been selected out of 3923 SELRPN: 90 atoms have been selected out of 3923 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 21 atoms have been selected out of 3923 SELRPN: 90 atoms have been selected out of 3923 SELRPN: 90 atoms have been selected out of 3923 SELRPN: 90 atoms have been selected out of 3923 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 3923 atoms have been selected out of 3923 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 3923 atoms have been selected out of 3923 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 3923 atoms have been selected out of 3923 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= 11769 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 11.90859 -19.00519 -6.76421 velocity [A/ps] : 0.02457 0.04773 0.02835 ang. mom. [amu A/ps] : 135163.09636-101190.66645 97070.78966 kin. ener. [Kcal/mol] : 0.86388 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 11.90859 -19.00519 -6.76421 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)=-6288.281 E(kin)=3570.633 temperature=305.349 | | Etotal =-9858.914 grad(E)=27.734 E(BOND)=1290.597 E(ANGL)=1145.703 | | E(DIHE)=2026.008 E(IMPR)=309.157 E(VDW )=542.880 E(ELEC)=-15216.030 | | E(HARM)=0.000 E(CDIH)=3.821 E(NCS )=0.000 E(NOE )=38.949 | | 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 491718 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 491724 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 491910 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-6590.323 E(kin)=3494.173 temperature=298.810 | | Etotal =-10084.496 grad(E)=26.893 E(BOND)=1248.999 E(ANGL)=1051.893 | | E(DIHE)=2015.797 E(IMPR)=221.202 E(VDW )=521.237 E(ELEC)=-15198.558 | | E(HARM)=0.000 E(CDIH)=3.684 E(NCS )=0.000 E(NOE )=51.250 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6470.042 E(kin)=3543.356 temperature=303.016 | | Etotal =-10013.398 grad(E)=27.226 E(BOND)=1287.036 E(ANGL)=1075.645 | | E(DIHE)=2011.720 E(IMPR)=230.682 E(VDW )=549.415 E(ELEC)=-15226.186 | | E(HARM)=0.000 E(CDIH)=7.777 E(NCS )=0.000 E(NOE )=50.514 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=83.280 E(kin)=32.240 temperature=2.757 | | Etotal =74.101 grad(E)=0.278 E(BOND)=32.782 E(ANGL)=32.912 | | E(DIHE)=8.184 E(IMPR)=13.350 E(VDW )=21.058 E(ELEC)=22.651 | | E(HARM)=0.000 E(CDIH)=2.553 E(NCS )=0.000 E(NOE )=4.823 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 491879 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 491866 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 491967 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-6623.684 E(kin)=3484.044 temperature=297.944 | | Etotal =-10107.728 grad(E)=27.196 E(BOND)=1247.114 E(ANGL)=1112.222 | | E(DIHE)=2010.294 E(IMPR)=230.836 E(VDW )=574.917 E(ELEC)=-15354.738 | | E(HARM)=0.000 E(CDIH)=7.827 E(NCS )=0.000 E(NOE )=63.800 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6592.833 E(kin)=3512.329 temperature=300.363 | | Etotal =-10105.162 grad(E)=26.984 E(BOND)=1268.276 E(ANGL)=1073.529 | | E(DIHE)=2005.673 E(IMPR)=216.585 E(VDW )=541.790 E(ELEC)=-15273.728 | | E(HARM)=0.000 E(CDIH)=6.242 E(NCS )=0.000 E(NOE )=56.473 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=23.932 E(kin)=29.530 temperature=2.525 | | Etotal =37.153 grad(E)=0.216 E(BOND)=24.304 E(ANGL)=23.322 | | E(DIHE)=7.122 E(IMPR)=5.103 E(VDW )=24.572 E(ELEC)=45.440 | | E(HARM)=0.000 E(CDIH)=2.948 E(NCS )=0.000 E(NOE )=6.184 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-6531.438 E(kin)=3527.843 temperature=301.689 | | Etotal =-10059.280 grad(E)=27.105 E(BOND)=1277.656 E(ANGL)=1074.587 | | E(DIHE)=2008.696 E(IMPR)=223.633 E(VDW )=545.602 E(ELEC)=-15249.957 | | E(HARM)=0.000 E(CDIH)=7.009 E(NCS )=0.000 E(NOE )=53.493 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=86.739 E(kin)=34.589 temperature=2.958 | | Etotal =74.437 grad(E)=0.277 E(BOND)=30.342 E(ANGL)=28.542 | | E(DIHE)=8.246 E(IMPR)=12.322 E(VDW )=23.198 E(ELEC)=43.058 | | E(HARM)=0.000 E(CDIH)=2.862 E(NCS )=0.000 E(NOE )=6.295 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 492047 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 492182 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 492580 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-6712.677 E(kin)=3516.100 temperature=300.685 | | Etotal =-10228.777 grad(E)=26.892 E(BOND)=1202.867 E(ANGL)=1054.895 | | E(DIHE)=1996.370 E(IMPR)=227.364 E(VDW )=674.845 E(ELEC)=-15450.092 | | E(HARM)=0.000 E(CDIH)=5.803 E(NCS )=0.000 E(NOE )=59.172 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6653.435 E(kin)=3520.138 temperature=301.031 | | Etotal =-10173.573 grad(E)=26.922 E(BOND)=1266.510 E(ANGL)=1069.333 | | E(DIHE)=2014.747 E(IMPR)=228.006 E(VDW )=624.932 E(ELEC)=-15440.386 | | E(HARM)=0.000 E(CDIH)=7.082 E(NCS )=0.000 E(NOE )=56.203 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=25.511 E(kin)=28.539 temperature=2.441 | | Etotal =41.521 grad(E)=0.242 E(BOND)=33.413 E(ANGL)=26.097 | | E(DIHE)=8.733 E(IMPR)=9.832 E(VDW )=20.547 E(ELEC)=23.465 | | E(HARM)=0.000 E(CDIH)=2.221 E(NCS )=0.000 E(NOE )=3.156 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-6572.103 E(kin)=3525.274 temperature=301.470 | | Etotal =-10097.378 grad(E)=27.044 E(BOND)=1273.940 E(ANGL)=1072.836 | | E(DIHE)=2010.713 E(IMPR)=225.091 E(VDW )=572.045 E(ELEC)=-15313.433 | | E(HARM)=0.000 E(CDIH)=7.033 E(NCS )=0.000 E(NOE )=54.397 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=92.412 E(kin)=32.898 temperature=2.813 | | Etotal =84.684 grad(E)=0.279 E(BOND)=31.836 E(ANGL)=27.862 | | E(DIHE)=8.882 E(IMPR)=11.734 E(VDW )=43.566 E(ELEC)=97.355 | | E(HARM)=0.000 E(CDIH)=2.666 E(NCS )=0.000 E(NOE )=5.601 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 493033 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 493365 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 493758 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 493894 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-6752.124 E(kin)=3470.291 temperature=296.768 | | Etotal =-10222.415 grad(E)=26.840 E(BOND)=1257.603 E(ANGL)=1056.585 | | E(DIHE)=2003.218 E(IMPR)=209.483 E(VDW )=665.960 E(ELEC)=-15480.953 | | E(HARM)=0.000 E(CDIH)=7.813 E(NCS )=0.000 E(NOE )=57.877 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6777.687 E(kin)=3511.227 temperature=300.268 | | Etotal =-10288.914 grad(E)=26.695 E(BOND)=1266.002 E(ANGL)=1046.869 | | E(DIHE)=2002.584 E(IMPR)=207.248 E(VDW )=689.595 E(ELEC)=-15558.319 | | E(HARM)=0.000 E(CDIH)=6.950 E(NCS )=0.000 E(NOE )=50.156 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=32.506 E(kin)=35.828 temperature=3.064 | | Etotal =42.056 grad(E)=0.186 E(BOND)=28.476 E(ANGL)=18.687 | | E(DIHE)=4.113 E(IMPR)=10.296 E(VDW )=22.482 E(ELEC)=43.896 | | E(HARM)=0.000 E(CDIH)=1.854 E(NCS )=0.000 E(NOE )=7.508 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-6623.499 E(kin)=3521.763 temperature=301.169 | | Etotal =-10145.262 grad(E)=26.957 E(BOND)=1271.956 E(ANGL)=1066.344 | | E(DIHE)=2008.681 E(IMPR)=220.630 E(VDW )=601.433 E(ELEC)=-15374.655 | | E(HARM)=0.000 E(CDIH)=7.013 E(NCS )=0.000 E(NOE )=53.336 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=120.805 E(kin)=34.200 temperature=2.925 | | Etotal =112.692 grad(E)=0.300 E(BOND)=31.220 E(ANGL)=28.212 | | E(DIHE)=8.705 E(IMPR)=13.764 E(VDW )=64.348 E(ELEC)=137.239 | | E(HARM)=0.000 E(CDIH)=2.488 E(NCS )=0.000 E(NOE )=6.403 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 11.90859 -19.00519 -6.76421 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 3923 SELRPN: 695 atoms have been selected out of 3923 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 3923 SELRPN: 695 atoms have been selected out of 3923 SELRPN: 695 atoms have been selected out of 3923 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 3923 atoms have been selected out of 3923 SELRPN: 3923 atoms have been selected out of 3923 SELRPN: 3923 atoms have been selected out of 3923 SELRPN: 3923 atoms have been selected out of 3923 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 3923 SELRPN: 7 atoms have been selected out of 3923 SELRPN: 7 atoms have been selected out of 3923 SELRPN: 7 atoms have been selected out of 3923 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 3923 SELRPN: 8 atoms have been selected out of 3923 SELRPN: 8 atoms have been selected out of 3923 SELRPN: 8 atoms have been selected out of 3923 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 3923 SELRPN: 10 atoms have been selected out of 3923 SELRPN: 10 atoms have been selected out of 3923 SELRPN: 10 atoms have been selected out of 3923 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 3923 SELRPN: 3 atoms have been selected out of 3923 SELRPN: 3 atoms have been selected out of 3923 SELRPN: 3 atoms have been selected out of 3923 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 81 atoms have been selected out of 3923 SELRPN: 90 atoms have been selected out of 3923 SELRPN: 90 atoms have been selected out of 3923 SELRPN: 81 atoms have been selected out of 3923 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 89 atoms have been selected out of 3923 SELRPN: 90 atoms have been selected out of 3923 SELRPN: 90 atoms have been selected out of 3923 SELRPN: 90 atoms have been selected out of 3923 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 87 atoms have been selected out of 3923 SELRPN: 90 atoms have been selected out of 3923 SELRPN: 90 atoms have been selected out of 3923 SELRPN: 90 atoms have been selected out of 3923 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 90 atoms have been selected out of 3923 SELRPN: 90 atoms have been selected out of 3923 SELRPN: 90 atoms have been selected out of 3923 SELRPN: 90 atoms have been selected out of 3923 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 21 atoms have been selected out of 3923 SELRPN: 90 atoms have been selected out of 3923 SELRPN: 90 atoms have been selected out of 3923 SELRPN: 90 atoms have been selected out of 3923 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 3923 atoms have been selected out of 3923 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 3923 atoms have been selected out of 3923 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 3923 atoms have been selected out of 3923 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= 11769 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 11.90859 -19.00519 -6.76421 velocity [A/ps] : 0.00574 0.02800 -0.07186 ang. mom. [amu A/ps] : 26138.20657 8293.98395 -70540.56411 kin. ener. [Kcal/mol] : 1.40183 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 11.90859 -19.00519 -6.76421 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)=-6941.592 E(kin)=3203.410 temperature=273.945 | | Etotal =-10145.002 grad(E)=27.072 E(BOND)=1236.598 E(ANGL)=1090.769 | | E(DIHE)=2003.218 E(IMPR)=273.717 E(VDW )=665.960 E(ELEC)=-15480.953 | | E(HARM)=0.000 E(CDIH)=7.813 E(NCS )=0.000 E(NOE )=57.877 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 493173 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 492717 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 492603 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-7319.545 E(kin)=3194.247 temperature=273.161 | | Etotal =-10513.792 grad(E)=26.076 E(BOND)=1216.438 E(ANGL)=969.032 | | E(DIHE)=2007.218 E(IMPR)=212.737 E(VDW )=580.579 E(ELEC)=-15565.141 | | E(HARM)=0.000 E(CDIH)=6.600 E(NCS )=0.000 E(NOE )=58.746 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7180.281 E(kin)=3261.665 temperature=278.927 | | Etotal =-10441.946 grad(E)=26.111 E(BOND)=1227.699 E(ANGL)=982.341 | | E(DIHE)=2000.572 E(IMPR)=204.417 E(VDW )=610.317 E(ELEC)=-15528.491 | | E(HARM)=0.000 E(CDIH)=6.543 E(NCS )=0.000 E(NOE )=54.655 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=114.174 E(kin)=38.097 temperature=3.258 | | Etotal =94.758 grad(E)=0.351 E(BOND)=22.358 E(ANGL)=27.803 | | E(DIHE)=6.277 E(IMPR)=17.457 E(VDW )=23.411 E(ELEC)=33.320 | | E(HARM)=0.000 E(CDIH)=2.121 E(NCS )=0.000 E(NOE )=4.673 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 492376 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 492231 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 492479 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-7372.260 E(kin)=3231.095 temperature=276.312 | | Etotal =-10603.355 grad(E)=25.685 E(BOND)=1222.919 E(ANGL)=983.818 | | E(DIHE)=2003.633 E(IMPR)=203.882 E(VDW )=658.396 E(ELEC)=-15745.110 | | E(HARM)=0.000 E(CDIH)=4.066 E(NCS )=0.000 E(NOE )=65.042 | | 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)=-7339.835 E(kin)=3223.119 temperature=275.630 | | Etotal =-10562.954 grad(E)=25.804 E(BOND)=1217.149 E(ANGL)=968.118 | | E(DIHE)=2012.733 E(IMPR)=197.550 E(VDW )=586.107 E(ELEC)=-15611.562 | | E(HARM)=0.000 E(CDIH)=8.192 E(NCS )=0.000 E(NOE )=58.759 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=19.285 E(kin)=32.922 temperature=2.815 | | Etotal =37.604 grad(E)=0.345 E(BOND)=21.000 E(ANGL)=19.324 | | E(DIHE)=7.897 E(IMPR)=9.525 E(VDW )=38.275 E(ELEC)=61.375 | | E(HARM)=0.000 E(CDIH)=1.941 E(NCS )=0.000 E(NOE )=3.547 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-7260.058 E(kin)=3242.392 temperature=277.279 | | Etotal =-10502.450 grad(E)=25.958 E(BOND)=1222.424 E(ANGL)=975.229 | | E(DIHE)=2006.653 E(IMPR)=200.983 E(VDW )=598.212 E(ELEC)=-15570.026 | | E(HARM)=0.000 E(CDIH)=7.368 E(NCS )=0.000 E(NOE )=56.707 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=114.316 E(kin)=40.486 temperature=3.462 | | Etotal =94.113 grad(E)=0.380 E(BOND)=22.322 E(ANGL)=24.976 | | E(DIHE)=9.373 E(IMPR)=14.475 E(VDW )=33.957 E(ELEC)=64.528 | | E(HARM)=0.000 E(CDIH)=2.194 E(NCS )=0.000 E(NOE )=4.628 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 492610 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 493177 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 493534 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-7397.671 E(kin)=3269.958 temperature=279.636 | | Etotal =-10667.629 grad(E)=25.196 E(BOND)=1170.839 E(ANGL)=936.271 | | E(DIHE)=1998.533 E(IMPR)=192.818 E(VDW )=671.360 E(ELEC)=-15693.536 | | E(HARM)=0.000 E(CDIH)=7.221 E(NCS )=0.000 E(NOE )=48.865 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7397.689 E(kin)=3219.048 temperature=275.282 | | Etotal =-10616.738 grad(E)=25.686 E(BOND)=1209.992 E(ANGL)=946.194 | | E(DIHE)=2000.087 E(IMPR)=196.283 E(VDW )=662.983 E(ELEC)=-15695.419 | | E(HARM)=0.000 E(CDIH)=6.032 E(NCS )=0.000 E(NOE )=57.110 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=16.325 E(kin)=30.442 temperature=2.603 | | Etotal =32.973 grad(E)=0.357 E(BOND)=24.864 E(ANGL)=22.263 | | E(DIHE)=4.748 E(IMPR)=10.160 E(VDW )=29.519 E(ELEC)=47.125 | | E(HARM)=0.000 E(CDIH)=1.818 E(NCS )=0.000 E(NOE )=5.017 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-7305.935 E(kin)=3234.611 temperature=276.613 | | Etotal =-10540.546 grad(E)=25.867 E(BOND)=1218.280 E(ANGL)=965.551 | | E(DIHE)=2004.464 E(IMPR)=199.416 E(VDW )=619.802 E(ELEC)=-15611.824 | | E(HARM)=0.000 E(CDIH)=6.922 E(NCS )=0.000 E(NOE )=56.841 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=114.063 E(kin)=39.022 temperature=3.337 | | Etotal =95.759 grad(E)=0.394 E(BOND)=23.929 E(ANGL)=27.720 | | E(DIHE)=8.699 E(IMPR)=13.379 E(VDW )=44.626 E(ELEC)=83.727 | | E(HARM)=0.000 E(CDIH)=2.169 E(NCS )=0.000 E(NOE )=4.765 | | 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 493904 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 494266 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 495112 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 496056 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-7454.532 E(kin)=3217.492 temperature=275.149 | | Etotal =-10672.024 grad(E)=25.591 E(BOND)=1207.332 E(ANGL)=936.991 | | E(DIHE)=1995.973 E(IMPR)=209.753 E(VDW )=672.214 E(ELEC)=-15751.761 | | E(HARM)=0.000 E(CDIH)=7.665 E(NCS )=0.000 E(NOE )=49.809 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7441.848 E(kin)=3222.465 temperature=275.575 | | Etotal =-10664.313 grad(E)=25.573 E(BOND)=1203.870 E(ANGL)=955.721 | | E(DIHE)=2008.344 E(IMPR)=205.304 E(VDW )=650.242 E(ELEC)=-15746.807 | | E(HARM)=0.000 E(CDIH)=7.326 E(NCS )=0.000 E(NOE )=51.687 | | 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)=22.145 E(kin)=24.093 temperature=2.060 | | Etotal =28.410 grad(E)=0.252 E(BOND)=18.254 E(ANGL)=21.106 | | E(DIHE)=8.271 E(IMPR)=5.887 E(VDW )=23.253 E(ELEC)=34.260 | | E(HARM)=0.000 E(CDIH)=2.121 E(NCS )=0.000 E(NOE )=3.563 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-7339.913 E(kin)=3231.575 temperature=276.354 | | Etotal =-10571.488 grad(E)=25.793 E(BOND)=1214.678 E(ANGL)=963.094 | | E(DIHE)=2005.434 E(IMPR)=200.888 E(VDW )=627.412 E(ELEC)=-15645.570 | | E(HARM)=0.000 E(CDIH)=7.023 E(NCS )=0.000 E(NOE )=55.553 | | 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 200 steps ----------------------- | E(kin)+E(total)=115.516 E(kin)=36.260 temperature=3.101 | | Etotal =99.756 grad(E)=0.385 E(BOND)=23.488 E(ANGL)=26.567 | | E(DIHE)=8.756 E(IMPR)=12.224 E(VDW )=42.456 E(ELEC)=94.697 | | E(HARM)=0.000 E(CDIH)=2.164 E(NCS )=0.000 E(NOE )=5.019 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 11.90859 -19.00519 -6.76421 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 3923 SELRPN: 695 atoms have been selected out of 3923 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 3923 SELRPN: 695 atoms have been selected out of 3923 SELRPN: 695 atoms have been selected out of 3923 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 3923 atoms have been selected out of 3923 SELRPN: 3923 atoms have been selected out of 3923 SELRPN: 3923 atoms have been selected out of 3923 SELRPN: 3923 atoms have been selected out of 3923 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 3923 SELRPN: 7 atoms have been selected out of 3923 SELRPN: 7 atoms have been selected out of 3923 SELRPN: 7 atoms have been selected out of 3923 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 3923 SELRPN: 8 atoms have been selected out of 3923 SELRPN: 8 atoms have been selected out of 3923 SELRPN: 8 atoms have been selected out of 3923 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 3923 SELRPN: 10 atoms have been selected out of 3923 SELRPN: 10 atoms have been selected out of 3923 SELRPN: 10 atoms have been selected out of 3923 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 3923 SELRPN: 3 atoms have been selected out of 3923 SELRPN: 3 atoms have been selected out of 3923 SELRPN: 3 atoms have been selected out of 3923 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 81 atoms have been selected out of 3923 SELRPN: 90 atoms have been selected out of 3923 SELRPN: 90 atoms have been selected out of 3923 SELRPN: 81 atoms have been selected out of 3923 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 89 atoms have been selected out of 3923 SELRPN: 90 atoms have been selected out of 3923 SELRPN: 90 atoms have been selected out of 3923 SELRPN: 90 atoms have been selected out of 3923 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 87 atoms have been selected out of 3923 SELRPN: 90 atoms have been selected out of 3923 SELRPN: 90 atoms have been selected out of 3923 SELRPN: 90 atoms have been selected out of 3923 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 90 atoms have been selected out of 3923 SELRPN: 90 atoms have been selected out of 3923 SELRPN: 90 atoms have been selected out of 3923 SELRPN: 90 atoms have been selected out of 3923 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 21 atoms have been selected out of 3923 SELRPN: 90 atoms have been selected out of 3923 SELRPN: 90 atoms have been selected out of 3923 SELRPN: 90 atoms have been selected out of 3923 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 3923 atoms have been selected out of 3923 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 3923 atoms have been selected out of 3923 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 3923 atoms have been selected out of 3923 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= 11769 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 11.90859 -19.00519 -6.76421 velocity [A/ps] : 0.01799 -0.01089 -0.03773 ang. mom. [amu A/ps] :-110730.20929-161445.42328 42824.31107 kin. ener. [Kcal/mol] : 0.43734 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 11.90859 -19.00519 -6.76421 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)=-7675.833 E(kin)=2922.247 temperature=249.901 | | Etotal =-10598.080 grad(E)=25.946 E(BOND)=1187.370 E(ANGL)=968.142 | | E(DIHE)=1995.973 E(IMPR)=272.509 E(VDW )=672.214 E(ELEC)=-15751.761 | | E(HARM)=0.000 E(CDIH)=7.665 E(NCS )=0.000 E(NOE )=49.809 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 495968 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 496047 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-7986.741 E(kin)=2968.869 temperature=253.888 | | Etotal =-10955.610 grad(E)=24.766 E(BOND)=1124.730 E(ANGL)=875.013 | | E(DIHE)=2011.956 E(IMPR)=169.373 E(VDW )=732.194 E(ELEC)=-15925.340 | | E(HARM)=0.000 E(CDIH)=7.251 E(NCS )=0.000 E(NOE )=49.214 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7884.650 E(kin)=2961.880 temperature=253.290 | | Etotal =-10846.530 grad(E)=25.207 E(BOND)=1166.037 E(ANGL)=898.446 | | E(DIHE)=2005.997 E(IMPR)=195.073 E(VDW )=663.676 E(ELEC)=-15831.639 | | E(HARM)=0.000 E(CDIH)=7.304 E(NCS )=0.000 E(NOE )=48.576 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=105.818 E(kin)=34.797 temperature=2.976 | | Etotal =88.635 grad(E)=0.309 E(BOND)=27.188 E(ANGL)=30.246 | | E(DIHE)=5.618 E(IMPR)=18.470 E(VDW )=38.140 E(ELEC)=53.677 | | E(HARM)=0.000 E(CDIH)=1.657 E(NCS )=0.000 E(NOE )=3.034 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 496533 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 496840 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 497207 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-8129.865 E(kin)=2934.171 temperature=250.921 | | Etotal =-11064.036 grad(E)=24.866 E(BOND)=1166.806 E(ANGL)=868.093 | | E(DIHE)=2014.203 E(IMPR)=182.519 E(VDW )=726.246 E(ELEC)=-16084.695 | | E(HARM)=0.000 E(CDIH)=2.074 E(NCS )=0.000 E(NOE )=60.719 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8060.085 E(kin)=2941.287 temperature=251.529 | | Etotal =-11001.372 grad(E)=24.831 E(BOND)=1149.305 E(ANGL)=877.408 | | E(DIHE)=2010.917 E(IMPR)=187.051 E(VDW )=702.211 E(ELEC)=-15989.788 | | E(HARM)=0.000 E(CDIH)=5.991 E(NCS )=0.000 E(NOE )=55.533 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=40.055 E(kin)=18.141 temperature=1.551 | | Etotal =44.149 grad(E)=0.208 E(BOND)=21.767 E(ANGL)=15.975 | | E(DIHE)=7.420 E(IMPR)=10.258 E(VDW )=12.625 E(ELEC)=46.899 | | E(HARM)=0.000 E(CDIH)=2.193 E(NCS )=0.000 E(NOE )=3.672 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-7972.367 E(kin)=2951.584 temperature=252.410 | | Etotal =-10923.951 grad(E)=25.019 E(BOND)=1157.671 E(ANGL)=887.927 | | E(DIHE)=2008.457 E(IMPR)=191.062 E(VDW )=682.943 E(ELEC)=-15910.713 | | E(HARM)=0.000 E(CDIH)=6.647 E(NCS )=0.000 E(NOE )=52.054 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=118.723 E(kin)=29.597 temperature=2.531 | | Etotal =104.387 grad(E)=0.324 E(BOND)=26.009 E(ANGL)=26.375 | | E(DIHE)=7.026 E(IMPR)=15.469 E(VDW )=34.326 E(ELEC)=93.772 | | E(HARM)=0.000 E(CDIH)=2.052 E(NCS )=0.000 E(NOE )=4.842 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 497778 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 498344 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 499350 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 500142 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-8191.648 E(kin)=2932.506 temperature=250.778 | | Etotal =-11124.154 grad(E)=24.487 E(BOND)=1143.824 E(ANGL)=858.436 | | E(DIHE)=2003.287 E(IMPR)=176.896 E(VDW )=736.426 E(ELEC)=-16101.609 | | E(HARM)=0.000 E(CDIH)=7.067 E(NCS )=0.000 E(NOE )=51.518 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8173.603 E(kin)=2930.231 temperature=250.584 | | Etotal =-11103.833 grad(E)=24.659 E(BOND)=1143.364 E(ANGL)=864.992 | | E(DIHE)=2008.970 E(IMPR)=184.189 E(VDW )=754.841 E(ELEC)=-16122.792 | | E(HARM)=0.000 E(CDIH)=6.387 E(NCS )=0.000 E(NOE )=56.215 | | 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 50 steps ----------------------- | E(kin)+E(total)=23.943 E(kin)=19.171 temperature=1.639 | | Etotal =27.540 grad(E)=0.184 E(BOND)=24.133 E(ANGL)=13.536 | | E(DIHE)=5.013 E(IMPR)=6.835 E(VDW )=32.957 E(ELEC)=42.164 | | E(HARM)=0.000 E(CDIH)=1.330 E(NCS )=0.000 E(NOE )=5.320 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-8039.446 E(kin)=2944.466 temperature=251.801 | | Etotal =-10983.912 grad(E)=24.899 E(BOND)=1152.902 E(ANGL)=880.282 | | E(DIHE)=2008.628 E(IMPR)=188.771 E(VDW )=706.909 E(ELEC)=-15981.406 | | E(HARM)=0.000 E(CDIH)=6.561 E(NCS )=0.000 E(NOE )=53.441 | | 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 150 steps ----------------------- | E(kin)+E(total)=136.334 E(kin)=28.422 temperature=2.431 | | Etotal =121.276 grad(E)=0.332 E(BOND)=26.279 E(ANGL)=25.333 | | E(DIHE)=6.430 E(IMPR)=13.623 E(VDW )=47.920 E(ELEC)=128.256 | | E(HARM)=0.000 E(CDIH)=1.847 E(NCS )=0.000 E(NOE )=5.377 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 500944 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 502006 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 502880 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-8158.173 E(kin)=2919.932 temperature=249.703 | | Etotal =-11078.105 grad(E)=24.564 E(BOND)=1143.977 E(ANGL)=880.277 | | E(DIHE)=2003.207 E(IMPR)=178.611 E(VDW )=769.077 E(ELEC)=-16110.352 | | E(HARM)=0.000 E(CDIH)=6.772 E(NCS )=0.000 E(NOE )=50.327 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8167.770 E(kin)=2919.230 temperature=249.643 | | Etotal =-11087.000 grad(E)=24.681 E(BOND)=1132.494 E(ANGL)=872.090 | | E(DIHE)=2001.368 E(IMPR)=188.648 E(VDW )=768.410 E(ELEC)=-16110.925 | | E(HARM)=0.000 E(CDIH)=6.639 E(NCS )=0.000 E(NOE )=54.276 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=16.481 E(kin)=27.255 temperature=2.331 | | Etotal =28.621 grad(E)=0.208 E(BOND)=27.772 E(ANGL)=15.154 | | E(DIHE)=3.792 E(IMPR)=6.630 E(VDW )=12.060 E(ELEC)=18.645 | | E(HARM)=0.000 E(CDIH)=1.510 E(NCS )=0.000 E(NOE )=5.941 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-8071.527 E(kin)=2938.157 temperature=251.261 | | Etotal =-11009.684 grad(E)=24.844 E(BOND)=1147.800 E(ANGL)=878.234 | | E(DIHE)=2006.813 E(IMPR)=188.740 E(VDW )=722.284 E(ELEC)=-16013.786 | | E(HARM)=0.000 E(CDIH)=6.580 E(NCS )=0.000 E(NOE )=53.650 | | 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 200 steps ----------------------- | E(kin)+E(total)=130.751 E(kin)=30.182 temperature=2.581 | | Etotal =115.014 grad(E)=0.320 E(BOND)=28.087 E(ANGL)=23.480 | | E(DIHE)=6.670 E(IMPR)=12.255 E(VDW )=49.677 E(ELEC)=124.778 | | E(HARM)=0.000 E(CDIH)=1.769 E(NCS )=0.000 E(NOE )=5.535 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 11.90859 -19.00519 -6.76421 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 3923 SELRPN: 695 atoms have been selected out of 3923 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 3923 SELRPN: 695 atoms have been selected out of 3923 SELRPN: 695 atoms have been selected out of 3923 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 3923 atoms have been selected out of 3923 SELRPN: 3923 atoms have been selected out of 3923 SELRPN: 3923 atoms have been selected out of 3923 SELRPN: 3923 atoms have been selected out of 3923 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 3923 SELRPN: 7 atoms have been selected out of 3923 SELRPN: 7 atoms have been selected out of 3923 SELRPN: 7 atoms have been selected out of 3923 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 3923 SELRPN: 8 atoms have been selected out of 3923 SELRPN: 8 atoms have been selected out of 3923 SELRPN: 8 atoms have been selected out of 3923 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 3923 SELRPN: 10 atoms have been selected out of 3923 SELRPN: 10 atoms have been selected out of 3923 SELRPN: 10 atoms have been selected out of 3923 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 3923 SELRPN: 3 atoms have been selected out of 3923 SELRPN: 3 atoms have been selected out of 3923 SELRPN: 3 atoms have been selected out of 3923 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 81 atoms have been selected out of 3923 SELRPN: 90 atoms have been selected out of 3923 SELRPN: 90 atoms have been selected out of 3923 SELRPN: 81 atoms have been selected out of 3923 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 89 atoms have been selected out of 3923 SELRPN: 90 atoms have been selected out of 3923 SELRPN: 90 atoms have been selected out of 3923 SELRPN: 90 atoms have been selected out of 3923 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 87 atoms have been selected out of 3923 SELRPN: 90 atoms have been selected out of 3923 SELRPN: 90 atoms have been selected out of 3923 SELRPN: 90 atoms have been selected out of 3923 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 90 atoms have been selected out of 3923 SELRPN: 90 atoms have been selected out of 3923 SELRPN: 90 atoms have been selected out of 3923 SELRPN: 90 atoms have been selected out of 3923 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 21 atoms have been selected out of 3923 SELRPN: 90 atoms have been selected out of 3923 SELRPN: 90 atoms have been selected out of 3923 SELRPN: 90 atoms have been selected out of 3923 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 3923 atoms have been selected out of 3923 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 3923 atoms have been selected out of 3923 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 3923 atoms have been selected out of 3923 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= 11769 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 11.90859 -19.00519 -6.76421 velocity [A/ps] : -0.00547 -0.01255 0.00119 ang. mom. [amu A/ps] : -69455.28161 35433.10000 36351.76743 kin. ener. [Kcal/mol] : 0.04428 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 11.90859 -19.00519 -6.76421 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)=-8329.223 E(kin)=2679.078 temperature=229.106 | | Etotal =-11008.301 grad(E)=25.017 E(BOND)=1126.883 E(ANGL)=911.358 | | E(DIHE)=2003.207 E(IMPR)=234.427 E(VDW )=769.077 E(ELEC)=-16110.352 | | E(HARM)=0.000 E(CDIH)=6.772 E(NCS )=0.000 E(NOE )=50.327 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 502843 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 502606 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-8794.613 E(kin)=2668.524 temperature=228.203 | | Etotal =-11463.137 grad(E)=23.329 E(BOND)=1060.009 E(ANGL)=818.125 | | E(DIHE)=2001.804 E(IMPR)=181.607 E(VDW )=692.853 E(ELEC)=-16279.451 | | E(HARM)=0.000 E(CDIH)=6.548 E(NCS )=0.000 E(NOE )=55.369 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8625.362 E(kin)=2687.358 temperature=229.814 | | Etotal =-11312.720 grad(E)=24.019 E(BOND)=1086.385 E(ANGL)=831.072 | | E(DIHE)=2004.013 E(IMPR)=185.079 E(VDW )=746.530 E(ELEC)=-16224.225 | | E(HARM)=0.000 E(CDIH)=5.691 E(NCS )=0.000 E(NOE )=52.736 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=138.205 E(kin)=34.486 temperature=2.949 | | Etotal =112.859 grad(E)=0.376 E(BOND)=27.445 E(ANGL)=25.575 | | E(DIHE)=4.176 E(IMPR)=10.544 E(VDW )=24.563 E(ELEC)=53.400 | | E(HARM)=0.000 E(CDIH)=1.683 E(NCS )=0.000 E(NOE )=2.011 | | 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 502455 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 502652 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 502946 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-8832.272 E(kin)=2641.792 temperature=225.917 | | Etotal =-11474.064 grad(E)=23.437 E(BOND)=1112.702 E(ANGL)=787.491 | | E(DIHE)=2010.329 E(IMPR)=184.233 E(VDW )=821.046 E(ELEC)=-16449.621 | | E(HARM)=0.000 E(CDIH)=2.677 E(NCS )=0.000 E(NOE )=57.080 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8816.917 E(kin)=2635.167 temperature=225.351 | | Etotal =-11452.085 grad(E)=23.638 E(BOND)=1065.005 E(ANGL)=796.771 | | E(DIHE)=2011.815 E(IMPR)=172.880 E(VDW )=766.681 E(ELEC)=-16328.871 | | E(HARM)=0.000 E(CDIH)=6.864 E(NCS )=0.000 E(NOE )=56.770 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=13.381 E(kin)=22.573 temperature=1.930 | | Etotal =23.943 grad(E)=0.174 E(BOND)=21.607 E(ANGL)=16.397 | | E(DIHE)=5.155 E(IMPR)=5.788 E(VDW )=42.799 E(ELEC)=44.570 | | E(HARM)=0.000 E(CDIH)=1.763 E(NCS )=0.000 E(NOE )=2.767 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-8721.139 E(kin)=2661.263 temperature=227.582 | | Etotal =-11382.402 grad(E)=23.829 E(BOND)=1075.695 E(ANGL)=813.922 | | E(DIHE)=2007.914 E(IMPR)=178.979 E(VDW )=756.605 E(ELEC)=-16276.548 | | E(HARM)=0.000 E(CDIH)=6.277 E(NCS )=0.000 E(NOE )=54.753 | | 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 100 steps ----------------------- | E(kin)+E(total)=137.161 E(kin)=39.120 temperature=3.345 | | Etotal =107.289 grad(E)=0.349 E(BOND)=26.913 E(ANGL)=27.489 | | E(DIHE)=6.101 E(IMPR)=10.466 E(VDW )=36.319 E(ELEC)=71.810 | | E(HARM)=0.000 E(CDIH)=1.821 E(NCS )=0.000 E(NOE )=3.150 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 503239 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 503660 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 504135 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-8917.713 E(kin)=2636.382 temperature=225.455 | | Etotal =-11554.095 grad(E)=23.166 E(BOND)=1080.310 E(ANGL)=794.328 | | E(DIHE)=1998.715 E(IMPR)=165.652 E(VDW )=849.415 E(ELEC)=-16504.696 | | E(HARM)=0.000 E(CDIH)=4.683 E(NCS )=0.000 E(NOE )=57.497 | | 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)=-8911.727 E(kin)=2641.011 temperature=225.851 | | Etotal =-11552.738 grad(E)=23.453 E(BOND)=1066.629 E(ANGL)=786.247 | | E(DIHE)=1997.676 E(IMPR)=167.357 E(VDW )=832.243 E(ELEC)=-16463.786 | | E(HARM)=0.000 E(CDIH)=4.948 E(NCS )=0.000 E(NOE )=55.948 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=27.924 E(kin)=28.473 temperature=2.435 | | Etotal =25.019 grad(E)=0.251 E(BOND)=25.272 E(ANGL)=14.572 | | E(DIHE)=5.063 E(IMPR)=7.431 E(VDW )=16.475 E(ELEC)=19.462 | | E(HARM)=0.000 E(CDIH)=1.529 E(NCS )=0.000 E(NOE )=5.052 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-8784.668 E(kin)=2654.512 temperature=227.005 | | Etotal =-11439.181 grad(E)=23.704 E(BOND)=1072.673 E(ANGL)=804.697 | | E(DIHE)=2004.501 E(IMPR)=175.105 E(VDW )=781.818 E(ELEC)=-16338.960 | | E(HARM)=0.000 E(CDIH)=5.834 E(NCS )=0.000 E(NOE )=55.151 | | 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 150 steps ----------------------- | E(kin)+E(total)=144.478 E(kin)=37.170 temperature=3.179 | | Etotal =119.709 grad(E)=0.365 E(BOND)=26.721 E(ANGL)=27.290 | | E(DIHE)=7.527 E(IMPR)=11.021 E(VDW )=47.341 E(ELEC)=106.559 | | E(HARM)=0.000 E(CDIH)=1.839 E(NCS )=0.000 E(NOE )=3.929 | | 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 504470 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 505114 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 505795 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-8869.822 E(kin)=2622.353 temperature=224.255 | | Etotal =-11492.176 grad(E)=23.747 E(BOND)=1099.183 E(ANGL)=813.598 | | E(DIHE)=1992.513 E(IMPR)=187.095 E(VDW )=866.853 E(ELEC)=-16512.965 | | E(HARM)=0.000 E(CDIH)=3.722 E(NCS )=0.000 E(NOE )=57.826 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8894.951 E(kin)=2625.492 temperature=224.523 | | Etotal =-11520.443 grad(E)=23.541 E(BOND)=1070.906 E(ANGL)=811.734 | | E(DIHE)=1995.474 E(IMPR)=172.528 E(VDW )=846.371 E(ELEC)=-16474.607 | | E(HARM)=0.000 E(CDIH)=5.659 E(NCS )=0.000 E(NOE )=51.493 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=10.038 E(kin)=19.115 temperature=1.635 | | Etotal =21.702 grad(E)=0.214 E(BOND)=28.888 E(ANGL)=19.065 | | E(DIHE)=4.635 E(IMPR)=5.597 E(VDW )=21.792 E(ELEC)=27.178 | | E(HARM)=0.000 E(CDIH)=1.698 E(NCS )=0.000 E(NOE )=6.461 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-8812.239 E(kin)=2647.257 temperature=226.385 | | Etotal =-11459.496 grad(E)=23.663 E(BOND)=1072.231 E(ANGL)=806.456 | | E(DIHE)=2002.245 E(IMPR)=174.461 E(VDW )=797.956 E(ELEC)=-16372.872 | | E(HARM)=0.000 E(CDIH)=5.791 E(NCS )=0.000 E(NOE )=54.237 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=134.019 E(kin)=35.853 temperature=3.066 | | Etotal =110.016 grad(E)=0.341 E(BOND)=27.290 E(ANGL)=25.665 | | E(DIHE)=7.946 E(IMPR)=10.008 E(VDW )=50.803 E(ELEC)=110.231 | | E(HARM)=0.000 E(CDIH)=1.806 E(NCS )=0.000 E(NOE )=4.952 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 11.90859 -19.00519 -6.76421 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 3923 SELRPN: 695 atoms have been selected out of 3923 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 3923 SELRPN: 695 atoms have been selected out of 3923 SELRPN: 695 atoms have been selected out of 3923 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 3923 atoms have been selected out of 3923 SELRPN: 3923 atoms have been selected out of 3923 SELRPN: 3923 atoms have been selected out of 3923 SELRPN: 3923 atoms have been selected out of 3923 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 3923 SELRPN: 7 atoms have been selected out of 3923 SELRPN: 7 atoms have been selected out of 3923 SELRPN: 7 atoms have been selected out of 3923 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 3923 SELRPN: 8 atoms have been selected out of 3923 SELRPN: 8 atoms have been selected out of 3923 SELRPN: 8 atoms have been selected out of 3923 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 3923 SELRPN: 10 atoms have been selected out of 3923 SELRPN: 10 atoms have been selected out of 3923 SELRPN: 10 atoms have been selected out of 3923 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 3923 SELRPN: 3 atoms have been selected out of 3923 SELRPN: 3 atoms have been selected out of 3923 SELRPN: 3 atoms have been selected out of 3923 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 81 atoms have been selected out of 3923 SELRPN: 90 atoms have been selected out of 3923 SELRPN: 90 atoms have been selected out of 3923 SELRPN: 81 atoms have been selected out of 3923 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 89 atoms have been selected out of 3923 SELRPN: 90 atoms have been selected out of 3923 SELRPN: 90 atoms have been selected out of 3923 SELRPN: 90 atoms have been selected out of 3923 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 87 atoms have been selected out of 3923 SELRPN: 90 atoms have been selected out of 3923 SELRPN: 90 atoms have been selected out of 3923 SELRPN: 90 atoms have been selected out of 3923 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 90 atoms have been selected out of 3923 SELRPN: 90 atoms have been selected out of 3923 SELRPN: 90 atoms have been selected out of 3923 SELRPN: 90 atoms have been selected out of 3923 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 21 atoms have been selected out of 3923 SELRPN: 90 atoms have been selected out of 3923 SELRPN: 90 atoms have been selected out of 3923 SELRPN: 90 atoms have been selected out of 3923 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 3923 atoms have been selected out of 3923 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 3923 atoms have been selected out of 3923 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 3923 atoms have been selected out of 3923 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= 11769 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 11.90859 -19.00519 -6.76421 velocity [A/ps] : 0.00326 -0.01722 0.00030 ang. mom. [amu A/ps] : 33555.77453 66114.34311 5002.86845 kin. ener. [Kcal/mol] : 0.07199 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 11.90859 -19.00519 -6.76421 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)=-9151.501 E(kin)=2315.762 temperature=198.036 | | Etotal =-11467.263 grad(E)=23.880 E(BOND)=1082.025 E(ANGL)=842.255 | | E(DIHE)=1992.513 E(IMPR)=200.509 E(VDW )=866.853 E(ELEC)=-16512.965 | | E(HARM)=0.000 E(CDIH)=3.722 E(NCS )=0.000 E(NOE )=57.826 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 506017 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 506244 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-9482.769 E(kin)=2391.612 temperature=204.523 | | Etotal =-11874.381 grad(E)=22.518 E(BOND)=1064.220 E(ANGL)=723.650 | | E(DIHE)=1990.263 E(IMPR)=161.365 E(VDW )=843.077 E(ELEC)=-16719.696 | | E(HARM)=0.000 E(CDIH)=3.395 E(NCS )=0.000 E(NOE )=59.347 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9350.069 E(kin)=2380.827 temperature=203.600 | | Etotal =-11730.897 grad(E)=22.908 E(BOND)=1035.059 E(ANGL)=758.877 | | E(DIHE)=1992.726 E(IMPR)=164.549 E(VDW )=833.623 E(ELEC)=-16575.417 | | E(HARM)=0.000 E(CDIH)=6.228 E(NCS )=0.000 E(NOE )=53.458 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=106.112 E(kin)=29.232 temperature=2.500 | | Etotal =95.976 grad(E)=0.357 E(BOND)=29.345 E(ANGL)=20.620 | | E(DIHE)=5.605 E(IMPR)=10.317 E(VDW )=23.306 E(ELEC)=59.763 | | E(HARM)=0.000 E(CDIH)=1.653 E(NCS )=0.000 E(NOE )=3.359 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 506463 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 506494 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 506645 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-9589.898 E(kin)=2365.945 temperature=202.328 | | Etotal =-11955.843 grad(E)=21.840 E(BOND)=1055.272 E(ANGL)=732.675 | | E(DIHE)=2001.709 E(IMPR)=151.408 E(VDW )=872.403 E(ELEC)=-16831.038 | | E(HARM)=0.000 E(CDIH)=4.701 E(NCS )=0.000 E(NOE )=57.026 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9550.005 E(kin)=2350.206 temperature=200.982 | | Etotal =-11900.211 grad(E)=22.445 E(BOND)=1015.142 E(ANGL)=734.496 | | E(DIHE)=1997.536 E(IMPR)=159.042 E(VDW )=909.587 E(ELEC)=-16774.185 | | E(HARM)=0.000 E(CDIH)=5.097 E(NCS )=0.000 E(NOE )=53.074 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=21.038 E(kin)=22.875 temperature=1.956 | | Etotal =26.240 grad(E)=0.290 E(BOND)=30.724 E(ANGL)=14.432 | | E(DIHE)=4.771 E(IMPR)=7.908 E(VDW )=39.279 E(ELEC)=53.029 | | E(HARM)=0.000 E(CDIH)=1.414 E(NCS )=0.000 E(NOE )=5.908 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-9450.037 E(kin)=2365.517 temperature=202.291 | | Etotal =-11815.554 grad(E)=22.677 E(BOND)=1025.100 E(ANGL)=746.687 | | E(DIHE)=1995.131 E(IMPR)=161.796 E(VDW )=871.605 E(ELEC)=-16674.801 | | E(HARM)=0.000 E(CDIH)=5.662 E(NCS )=0.000 E(NOE )=53.266 | | 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 100 steps ----------------------- | E(kin)+E(total)=125.876 E(kin)=30.386 temperature=2.598 | | Etotal =110.077 grad(E)=0.399 E(BOND)=31.650 E(ANGL)=21.571 | | E(DIHE)=5.733 E(IMPR)=9.595 E(VDW )=49.856 E(ELEC)=114.320 | | E(HARM)=0.000 E(CDIH)=1.639 E(NCS )=0.000 E(NOE )=4.809 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 506710 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 507029 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 507450 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-9602.487 E(kin)=2328.877 temperature=199.158 | | Etotal =-11931.365 grad(E)=22.364 E(BOND)=1041.845 E(ANGL)=725.964 | | E(DIHE)=2016.678 E(IMPR)=174.437 E(VDW )=871.254 E(ELEC)=-16831.546 | | E(HARM)=0.000 E(CDIH)=6.511 E(NCS )=0.000 E(NOE )=63.491 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9594.169 E(kin)=2340.118 temperature=200.119 | | Etotal =-11934.287 grad(E)=22.341 E(BOND)=1010.076 E(ANGL)=731.544 | | E(DIHE)=2011.254 E(IMPR)=156.101 E(VDW )=869.663 E(ELEC)=-16775.523 | | E(HARM)=0.000 E(CDIH)=6.699 E(NCS )=0.000 E(NOE )=55.899 | | 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)=7.650 E(kin)=17.549 temperature=1.501 | | Etotal =18.482 grad(E)=0.229 E(BOND)=28.533 E(ANGL)=17.875 | | E(DIHE)=3.869 E(IMPR)=9.165 E(VDW )=11.613 E(ELEC)=29.938 | | E(HARM)=0.000 E(CDIH)=1.741 E(NCS )=0.000 E(NOE )=4.103 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-9498.081 E(kin)=2357.051 temperature=201.567 | | Etotal =-11855.132 grad(E)=22.565 E(BOND)=1020.092 E(ANGL)=741.639 | | E(DIHE)=2000.505 E(IMPR)=159.897 E(VDW )=870.958 E(ELEC)=-16708.375 | | E(HARM)=0.000 E(CDIH)=6.008 E(NCS )=0.000 E(NOE )=54.144 | | 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 150 steps ----------------------- | E(kin)+E(total)=123.285 E(kin)=29.352 temperature=2.510 | | Etotal =106.417 grad(E)=0.386 E(BOND)=31.454 E(ANGL)=21.626 | | E(DIHE)=9.201 E(IMPR)=9.828 E(VDW )=41.266 E(ELEC)=106.141 | | E(HARM)=0.000 E(CDIH)=1.743 E(NCS )=0.000 E(NOE )=4.751 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 508120 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 508888 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-9642.370 E(kin)=2323.918 temperature=198.734 | | Etotal =-11966.288 grad(E)=22.438 E(BOND)=1043.973 E(ANGL)=745.830 | | E(DIHE)=1994.994 E(IMPR)=164.023 E(VDW )=922.421 E(ELEC)=-16893.522 | | E(HARM)=0.000 E(CDIH)=4.655 E(NCS )=0.000 E(NOE )=51.339 | | 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)=-9637.423 E(kin)=2343.917 temperature=200.444 | | Etotal =-11981.340 grad(E)=22.221 E(BOND)=1008.320 E(ANGL)=725.055 | | E(DIHE)=2002.091 E(IMPR)=161.592 E(VDW )=898.307 E(ELEC)=-16836.257 | | E(HARM)=0.000 E(CDIH)=5.095 E(NCS )=0.000 E(NOE )=54.457 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=22.977 E(kin)=19.563 temperature=1.673 | | Etotal =26.230 grad(E)=0.240 E(BOND)=26.624 E(ANGL)=16.025 | | E(DIHE)=8.215 E(IMPR)=4.944 E(VDW )=18.198 E(ELEC)=38.674 | | E(HARM)=0.000 E(CDIH)=1.620 E(NCS )=0.000 E(NOE )=4.617 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-9532.917 E(kin)=2353.767 temperature=201.286 | | Etotal =-11886.684 grad(E)=22.479 E(BOND)=1017.149 E(ANGL)=737.493 | | E(DIHE)=2000.902 E(IMPR)=160.321 E(VDW )=877.795 E(ELEC)=-16740.346 | | E(HARM)=0.000 E(CDIH)=5.780 E(NCS )=0.000 E(NOE )=54.222 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=123.174 E(kin)=27.824 temperature=2.379 | | Etotal =107.945 grad(E)=0.385 E(BOND)=30.744 E(ANGL)=21.599 | | E(DIHE)=8.991 E(IMPR)=8.893 E(VDW )=38.732 E(ELEC)=109.040 | | E(HARM)=0.000 E(CDIH)=1.758 E(NCS )=0.000 E(NOE )=4.720 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 11.90859 -19.00519 -6.76421 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 3923 SELRPN: 695 atoms have been selected out of 3923 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 3923 SELRPN: 695 atoms have been selected out of 3923 SELRPN: 695 atoms have been selected out of 3923 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 3923 atoms have been selected out of 3923 SELRPN: 3923 atoms have been selected out of 3923 SELRPN: 3923 atoms have been selected out of 3923 SELRPN: 3923 atoms have been selected out of 3923 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 3923 SELRPN: 7 atoms have been selected out of 3923 SELRPN: 7 atoms have been selected out of 3923 SELRPN: 7 atoms have been selected out of 3923 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 3923 SELRPN: 8 atoms have been selected out of 3923 SELRPN: 8 atoms have been selected out of 3923 SELRPN: 8 atoms have been selected out of 3923 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 3923 SELRPN: 10 atoms have been selected out of 3923 SELRPN: 10 atoms have been selected out of 3923 SELRPN: 10 atoms have been selected out of 3923 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 3923 SELRPN: 3 atoms have been selected out of 3923 SELRPN: 3 atoms have been selected out of 3923 SELRPN: 3 atoms have been selected out of 3923 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 81 atoms have been selected out of 3923 SELRPN: 90 atoms have been selected out of 3923 SELRPN: 90 atoms have been selected out of 3923 SELRPN: 81 atoms have been selected out of 3923 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 89 atoms have been selected out of 3923 SELRPN: 90 atoms have been selected out of 3923 SELRPN: 90 atoms have been selected out of 3923 SELRPN: 90 atoms have been selected out of 3923 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 87 atoms have been selected out of 3923 SELRPN: 90 atoms have been selected out of 3923 SELRPN: 90 atoms have been selected out of 3923 SELRPN: 90 atoms have been selected out of 3923 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 90 atoms have been selected out of 3923 SELRPN: 90 atoms have been selected out of 3923 SELRPN: 90 atoms have been selected out of 3923 SELRPN: 90 atoms have been selected out of 3923 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 21 atoms have been selected out of 3923 SELRPN: 90 atoms have been selected out of 3923 SELRPN: 90 atoms have been selected out of 3923 SELRPN: 90 atoms have been selected out of 3923 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 3923 atoms have been selected out of 3923 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 3923 atoms have been selected out of 3923 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 3923 atoms have been selected out of 3923 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= 11769 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 11.90859 -19.00519 -6.76421 velocity [A/ps] : 0.05323 0.04581 0.01318 ang. mom. [amu A/ps] : -34638.69065-129808.57646 21708.22030 kin. ener. [Kcal/mol] : 1.19679 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 11.90859 -19.00519 -6.76421 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)=-9922.893 E(kin)=2026.613 temperature=173.309 | | Etotal =-11949.505 grad(E)=22.502 E(BOND)=1027.754 E(ANGL)=772.055 | | E(DIHE)=1994.994 E(IMPR)=170.798 E(VDW )=922.421 E(ELEC)=-16893.522 | | E(HARM)=0.000 E(CDIH)=4.655 E(NCS )=0.000 E(NOE )=51.339 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 509697 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 509433 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 509575 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-10191.124 E(kin)=2072.407 temperature=177.225 | | Etotal =-12263.532 grad(E)=20.913 E(BOND)=971.431 E(ANGL)=672.770 | | E(DIHE)=2009.742 E(IMPR)=142.875 E(VDW )=893.009 E(ELEC)=-17017.299 | | E(HARM)=0.000 E(CDIH)=6.343 E(NCS )=0.000 E(NOE )=57.597 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10092.836 E(kin)=2079.468 temperature=177.829 | | Etotal =-12172.304 grad(E)=21.365 E(BOND)=970.164 E(ANGL)=693.613 | | E(DIHE)=1999.275 E(IMPR)=156.292 E(VDW )=919.856 E(ELEC)=-16970.479 | | E(HARM)=0.000 E(CDIH)=5.758 E(NCS )=0.000 E(NOE )=53.217 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=80.579 E(kin)=26.766 temperature=2.289 | | Etotal =68.223 grad(E)=0.363 E(BOND)=30.038 E(ANGL)=23.506 | | E(DIHE)=6.113 E(IMPR)=10.823 E(VDW )=14.911 E(ELEC)=49.829 | | E(HARM)=0.000 E(CDIH)=1.785 E(NCS )=0.000 E(NOE )=4.720 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 509841 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 509977 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-10243.068 E(kin)=2037.697 temperature=174.257 | | Etotal =-12280.766 grad(E)=20.913 E(BOND)=986.433 E(ANGL)=663.558 | | E(DIHE)=2016.303 E(IMPR)=144.031 E(VDW )=956.206 E(ELEC)=-17104.323 | | E(HARM)=0.000 E(CDIH)=4.216 E(NCS )=0.000 E(NOE )=52.810 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-10223.067 E(kin)=2051.993 temperature=175.480 | | Etotal =-12275.060 grad(E)=21.064 E(BOND)=956.924 E(ANGL)=678.741 | | E(DIHE)=2004.410 E(IMPR)=144.540 E(VDW )=935.972 E(ELEC)=-17056.272 | | E(HARM)=0.000 E(CDIH)=5.715 E(NCS )=0.000 E(NOE )=54.910 | | 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)=20.306 E(kin)=16.348 temperature=1.398 | | Etotal =24.391 grad(E)=0.252 E(BOND)=25.464 E(ANGL)=14.913 | | E(DIHE)=7.544 E(IMPR)=5.835 E(VDW )=16.607 E(ELEC)=42.216 | | E(HARM)=0.000 E(CDIH)=1.639 E(NCS )=0.000 E(NOE )=3.572 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-10157.951 E(kin)=2065.731 temperature=176.654 | | Etotal =-12223.682 grad(E)=21.214 E(BOND)=963.544 E(ANGL)=686.177 | | E(DIHE)=2001.843 E(IMPR)=150.416 E(VDW )=927.914 E(ELEC)=-17013.375 | | E(HARM)=0.000 E(CDIH)=5.736 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 100 steps ----------------------- | E(kin)+E(total)=87.708 E(kin)=26.088 temperature=2.231 | | Etotal =72.556 grad(E)=0.347 E(BOND)=28.621 E(ANGL)=21.042 | | E(DIHE)=7.330 E(IMPR)=10.494 E(VDW )=17.720 E(ELEC)=63.029 | | E(HARM)=0.000 E(CDIH)=1.714 E(NCS )=0.000 E(NOE )=4.270 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 510496 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 510926 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 511202 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-10265.935 E(kin)=2078.856 temperature=177.777 | | Etotal =-12344.791 grad(E)=20.576 E(BOND)=945.005 E(ANGL)=649.935 | | E(DIHE)=2012.311 E(IMPR)=139.703 E(VDW )=919.147 E(ELEC)=-17063.101 | | E(HARM)=0.000 E(CDIH)=4.190 E(NCS )=0.000 E(NOE )=48.019 | | 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)=-10270.212 E(kin)=2050.013 temperature=175.310 | | Etotal =-12320.225 grad(E)=20.933 E(BOND)=948.454 E(ANGL)=658.410 | | E(DIHE)=2006.697 E(IMPR)=152.086 E(VDW )=952.406 E(ELEC)=-17092.207 | | E(HARM)=0.000 E(CDIH)=5.959 E(NCS )=0.000 E(NOE )=47.970 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=18.237 E(kin)=17.205 temperature=1.471 | | Etotal =21.492 grad(E)=0.188 E(BOND)=24.668 E(ANGL)=12.654 | | E(DIHE)=4.280 E(IMPR)=5.339 E(VDW )=15.082 E(ELEC)=26.098 | | E(HARM)=0.000 E(CDIH)=1.605 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)=-10195.371 E(kin)=2060.491 temperature=176.206 | | Etotal =-12255.863 grad(E)=21.121 E(BOND)=958.514 E(ANGL)=676.921 | | E(DIHE)=2003.461 E(IMPR)=150.973 E(VDW )=936.078 E(ELEC)=-17039.653 | | E(HARM)=0.000 E(CDIH)=5.811 E(NCS )=0.000 E(NOE )=52.032 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=89.665 E(kin)=24.643 temperature=2.107 | | Etotal =75.728 grad(E)=0.331 E(BOND)=28.277 E(ANGL)=22.801 | | E(DIHE)=6.868 E(IMPR)=9.140 E(VDW )=20.456 E(ELEC)=65.242 | | E(HARM)=0.000 E(CDIH)=1.682 E(NCS )=0.000 E(NOE )=4.628 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 511518 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 511853 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 512495 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-10294.534 E(kin)=2029.015 temperature=173.515 | | Etotal =-12323.549 grad(E)=21.035 E(BOND)=952.089 E(ANGL)=663.100 | | E(DIHE)=1988.027 E(IMPR)=161.614 E(VDW )=954.632 E(ELEC)=-17102.972 | | E(HARM)=0.000 E(CDIH)=2.696 E(NCS )=0.000 E(NOE )=57.266 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10284.749 E(kin)=2049.109 temperature=175.233 | | Etotal =-12333.858 grad(E)=20.873 E(BOND)=944.352 E(ANGL)=659.295 | | E(DIHE)=1996.363 E(IMPR)=149.624 E(VDW )=938.415 E(ELEC)=-17079.092 | | E(HARM)=0.000 E(CDIH)=5.040 E(NCS )=0.000 E(NOE )=52.145 | | 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)=7.476 E(kin)=13.757 temperature=1.176 | | Etotal =14.332 grad(E)=0.204 E(BOND)=23.875 E(ANGL)=12.092 | | E(DIHE)=4.363 E(IMPR)=7.280 E(VDW )=19.545 E(ELEC)=35.194 | | E(HARM)=0.000 E(CDIH)=1.140 E(NCS )=0.000 E(NOE )=2.691 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-10217.716 E(kin)=2057.646 temperature=175.963 | | Etotal =-12275.362 grad(E)=21.059 E(BOND)=954.974 E(ANGL)=672.515 | | E(DIHE)=2001.686 E(IMPR)=150.636 E(VDW )=936.662 E(ELEC)=-17049.513 | | E(HARM)=0.000 E(CDIH)=5.618 E(NCS )=0.000 E(NOE )=52.060 | | 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 200 steps ----------------------- | E(kin)+E(total)=86.843 E(kin)=22.958 temperature=1.963 | | Etotal =74.115 grad(E)=0.323 E(BOND)=27.925 E(ANGL)=22.016 | | E(DIHE)=7.041 E(IMPR)=8.732 E(VDW )=20.257 E(ELEC)=61.593 | | E(HARM)=0.000 E(CDIH)=1.599 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 11.90859 -19.00519 -6.76421 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 3923 SELRPN: 695 atoms have been selected out of 3923 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 3923 SELRPN: 695 atoms have been selected out of 3923 SELRPN: 695 atoms have been selected out of 3923 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 3923 atoms have been selected out of 3923 SELRPN: 3923 atoms have been selected out of 3923 SELRPN: 3923 atoms have been selected out of 3923 SELRPN: 3923 atoms have been selected out of 3923 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 3923 SELRPN: 7 atoms have been selected out of 3923 SELRPN: 7 atoms have been selected out of 3923 SELRPN: 7 atoms have been selected out of 3923 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 3923 SELRPN: 8 atoms have been selected out of 3923 SELRPN: 8 atoms have been selected out of 3923 SELRPN: 8 atoms have been selected out of 3923 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 3923 SELRPN: 10 atoms have been selected out of 3923 SELRPN: 10 atoms have been selected out of 3923 SELRPN: 10 atoms have been selected out of 3923 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 3923 SELRPN: 3 atoms have been selected out of 3923 SELRPN: 3 atoms have been selected out of 3923 SELRPN: 3 atoms have been selected out of 3923 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 81 atoms have been selected out of 3923 SELRPN: 90 atoms have been selected out of 3923 SELRPN: 90 atoms have been selected out of 3923 SELRPN: 81 atoms have been selected out of 3923 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 89 atoms have been selected out of 3923 SELRPN: 90 atoms have been selected out of 3923 SELRPN: 90 atoms have been selected out of 3923 SELRPN: 90 atoms have been selected out of 3923 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 87 atoms have been selected out of 3923 SELRPN: 90 atoms have been selected out of 3923 SELRPN: 90 atoms have been selected out of 3923 SELRPN: 90 atoms have been selected out of 3923 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 90 atoms have been selected out of 3923 SELRPN: 90 atoms have been selected out of 3923 SELRPN: 90 atoms have been selected out of 3923 SELRPN: 90 atoms have been selected out of 3923 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 21 atoms have been selected out of 3923 SELRPN: 90 atoms have been selected out of 3923 SELRPN: 90 atoms have been selected out of 3923 SELRPN: 90 atoms have been selected out of 3923 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 3923 atoms have been selected out of 3923 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 3923 atoms have been selected out of 3923 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 3923 atoms have been selected out of 3923 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= 11769 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 11.90859 -19.00519 -6.76421 velocity [A/ps] : -0.01337 -0.00880 0.01846 ang. mom. [amu A/ps] : 2719.03432 108795.20772 -77718.94847 kin. ener. [Kcal/mol] : 0.13994 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 11.90859 -19.00519 -6.76421 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)=-10543.473 E(kin)=1757.066 temperature=150.258 | | Etotal =-12300.539 grad(E)=21.187 E(BOND)=944.520 E(ANGL)=686.374 | | E(DIHE)=1988.027 E(IMPR)=168.918 E(VDW )=954.632 E(ELEC)=-17102.972 | | E(HARM)=0.000 E(CDIH)=2.696 E(NCS )=0.000 E(NOE )=57.266 | | 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 512579 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 512701 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-10862.728 E(kin)=1765.195 temperature=150.954 | | Etotal =-12627.923 grad(E)=19.903 E(BOND)=917.318 E(ANGL)=589.402 | | E(DIHE)=1993.035 E(IMPR)=146.917 E(VDW )=931.981 E(ELEC)=-17260.500 | | E(HARM)=0.000 E(CDIH)=4.711 E(NCS )=0.000 E(NOE )=49.214 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10756.854 E(kin)=1792.950 temperature=153.327 | | Etotal =-12549.804 grad(E)=20.074 E(BOND)=907.048 E(ANGL)=609.765 | | E(DIHE)=1988.908 E(IMPR)=140.037 E(VDW )=919.708 E(ELEC)=-17173.108 | | E(HARM)=0.000 E(CDIH)=5.024 E(NCS )=0.000 E(NOE )=52.815 | | 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)=98.836 E(kin)=31.438 temperature=2.688 | | Etotal =78.692 grad(E)=0.306 E(BOND)=23.787 E(ANGL)=21.349 | | E(DIHE)=4.405 E(IMPR)=6.458 E(VDW )=13.113 E(ELEC)=36.318 | | E(HARM)=0.000 E(CDIH)=1.489 E(NCS )=0.000 E(NOE )=4.187 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 512906 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 513178 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-10911.487 E(kin)=1742.312 temperature=148.997 | | Etotal =-12653.799 grad(E)=19.580 E(BOND)=913.734 E(ANGL)=593.838 | | E(DIHE)=1999.665 E(IMPR)=130.767 E(VDW )=1034.336 E(ELEC)=-17380.267 | | E(HARM)=0.000 E(CDIH)=5.731 E(NCS )=0.000 E(NOE )=48.395 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10914.442 E(kin)=1759.096 temperature=150.432 | | Etotal =-12673.538 grad(E)=19.670 E(BOND)=889.314 E(ANGL)=590.174 | | E(DIHE)=1995.014 E(IMPR)=133.786 E(VDW )=982.789 E(ELEC)=-17317.531 | | E(HARM)=0.000 E(CDIH)=5.335 E(NCS )=0.000 E(NOE )=47.581 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=20.593 E(kin)=18.707 temperature=1.600 | | Etotal =20.519 grad(E)=0.207 E(BOND)=15.990 E(ANGL)=12.935 | | E(DIHE)=3.606 E(IMPR)=8.606 E(VDW )=28.051 E(ELEC)=37.892 | | E(HARM)=0.000 E(CDIH)=0.947 E(NCS )=0.000 E(NOE )=1.624 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-10835.648 E(kin)=1776.023 temperature=151.880 | | Etotal =-12611.671 grad(E)=19.872 E(BOND)=898.181 E(ANGL)=599.969 | | E(DIHE)=1991.961 E(IMPR)=136.911 E(VDW )=951.248 E(ELEC)=-17245.319 | | E(HARM)=0.000 E(CDIH)=5.180 E(NCS )=0.000 E(NOE )=50.198 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=106.324 E(kin)=30.914 temperature=2.644 | | Etotal =84.465 grad(E)=0.330 E(BOND)=22.122 E(ANGL)=20.187 | | E(DIHE)=5.052 E(IMPR)=8.225 E(VDW )=38.396 E(ELEC)=81.190 | | E(HARM)=0.000 E(CDIH)=1.258 E(NCS )=0.000 E(NOE )=4.115 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 513464 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 513772 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 514441 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-10942.587 E(kin)=1777.763 temperature=152.028 | | Etotal =-12720.350 grad(E)=19.294 E(BOND)=875.940 E(ANGL)=562.709 | | E(DIHE)=2001.132 E(IMPR)=141.663 E(VDW )=989.597 E(ELEC)=-17353.208 | | E(HARM)=0.000 E(CDIH)=6.993 E(NCS )=0.000 E(NOE )=54.823 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10921.379 E(kin)=1758.653 temperature=150.394 | | Etotal =-12680.032 grad(E)=19.647 E(BOND)=888.018 E(ANGL)=589.128 | | E(DIHE)=1994.469 E(IMPR)=136.164 E(VDW )=1019.990 E(ELEC)=-17367.672 | | E(HARM)=0.000 E(CDIH)=5.344 E(NCS )=0.000 E(NOE )=54.527 | | 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)=10.278 E(kin)=16.001 temperature=1.368 | | Etotal =19.426 grad(E)=0.243 E(BOND)=15.736 E(ANGL)=12.741 | | E(DIHE)=4.526 E(IMPR)=5.077 E(VDW )=17.259 E(ELEC)=14.217 | | E(HARM)=0.000 E(CDIH)=1.278 E(NCS )=0.000 E(NOE )=2.320 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-10864.225 E(kin)=1770.233 temperature=151.384 | | Etotal =-12634.458 grad(E)=19.797 E(BOND)=894.794 E(ANGL)=596.356 | | E(DIHE)=1992.797 E(IMPR)=136.662 E(VDW )=974.162 E(ELEC)=-17286.104 | | E(HARM)=0.000 E(CDIH)=5.234 E(NCS )=0.000 E(NOE )=51.641 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=95.943 E(kin)=28.098 temperature=2.403 | | Etotal =76.945 grad(E)=0.322 E(BOND)=20.778 E(ANGL)=18.759 | | E(DIHE)=5.024 E(IMPR)=7.336 E(VDW )=46.176 E(ELEC)=88.253 | | E(HARM)=0.000 E(CDIH)=1.267 E(NCS )=0.000 E(NOE )=4.153 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 515072 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 515712 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-10946.487 E(kin)=1760.859 temperature=150.583 | | Etotal =-12707.346 grad(E)=19.363 E(BOND)=897.447 E(ANGL)=587.080 | | E(DIHE)=1990.806 E(IMPR)=139.812 E(VDW )=1043.440 E(ELEC)=-17415.046 | | E(HARM)=0.000 E(CDIH)=3.398 E(NCS )=0.000 E(NOE )=45.717 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10940.137 E(kin)=1754.474 temperature=150.037 | | Etotal =-12694.612 grad(E)=19.563 E(BOND)=888.646 E(ANGL)=592.031 | | E(DIHE)=1987.785 E(IMPR)=140.378 E(VDW )=1011.883 E(ELEC)=-17368.742 | | E(HARM)=0.000 E(CDIH)=4.873 E(NCS )=0.000 E(NOE )=48.534 | | 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)=6.493 E(kin)=16.042 temperature=1.372 | | Etotal =16.810 grad(E)=0.240 E(BOND)=17.771 E(ANGL)=11.620 | | E(DIHE)=4.665 E(IMPR)=5.119 E(VDW )=17.855 E(ELEC)=20.727 | | E(HARM)=0.000 E(CDIH)=1.704 E(NCS )=0.000 E(NOE )=2.338 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-10883.203 E(kin)=1766.293 temperature=151.048 | | Etotal =-12649.496 grad(E)=19.739 E(BOND)=893.257 E(ANGL)=595.275 | | E(DIHE)=1991.544 E(IMPR)=137.591 E(VDW )=983.592 E(ELEC)=-17306.763 | | E(HARM)=0.000 E(CDIH)=5.144 E(NCS )=0.000 E(NOE )=50.864 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=89.414 E(kin)=26.515 temperature=2.267 | | Etotal =72.038 grad(E)=0.320 E(BOND)=20.245 E(ANGL)=17.355 | | E(DIHE)=5.393 E(IMPR)=7.036 E(VDW )=44.109 E(ELEC)=85.026 | | E(HARM)=0.000 E(CDIH)=1.398 E(NCS )=0.000 E(NOE )=4.014 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 11.90859 -19.00519 -6.76421 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 3923 SELRPN: 695 atoms have been selected out of 3923 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 3923 SELRPN: 695 atoms have been selected out of 3923 SELRPN: 695 atoms have been selected out of 3923 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 3923 atoms have been selected out of 3923 SELRPN: 3923 atoms have been selected out of 3923 SELRPN: 3923 atoms have been selected out of 3923 SELRPN: 3923 atoms have been selected out of 3923 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 3923 SELRPN: 7 atoms have been selected out of 3923 SELRPN: 7 atoms have been selected out of 3923 SELRPN: 7 atoms have been selected out of 3923 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 3923 SELRPN: 8 atoms have been selected out of 3923 SELRPN: 8 atoms have been selected out of 3923 SELRPN: 8 atoms have been selected out of 3923 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 3923 SELRPN: 10 atoms have been selected out of 3923 SELRPN: 10 atoms have been selected out of 3923 SELRPN: 10 atoms have been selected out of 3923 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 3923 SELRPN: 3 atoms have been selected out of 3923 SELRPN: 3 atoms have been selected out of 3923 SELRPN: 3 atoms have been selected out of 3923 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 81 atoms have been selected out of 3923 SELRPN: 90 atoms have been selected out of 3923 SELRPN: 90 atoms have been selected out of 3923 SELRPN: 81 atoms have been selected out of 3923 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 89 atoms have been selected out of 3923 SELRPN: 90 atoms have been selected out of 3923 SELRPN: 90 atoms have been selected out of 3923 SELRPN: 90 atoms have been selected out of 3923 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 87 atoms have been selected out of 3923 SELRPN: 90 atoms have been selected out of 3923 SELRPN: 90 atoms have been selected out of 3923 SELRPN: 90 atoms have been selected out of 3923 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 90 atoms have been selected out of 3923 SELRPN: 90 atoms have been selected out of 3923 SELRPN: 90 atoms have been selected out of 3923 SELRPN: 90 atoms have been selected out of 3923 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 21 atoms have been selected out of 3923 SELRPN: 90 atoms have been selected out of 3923 SELRPN: 90 atoms have been selected out of 3923 SELRPN: 90 atoms have been selected out of 3923 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 3923 atoms have been selected out of 3923 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 3923 atoms have been selected out of 3923 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 3923 atoms have been selected out of 3923 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= 11769 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 11.90859 -19.00519 -6.76421 velocity [A/ps] : -0.00154 0.00278 -0.01356 ang. mom. [amu A/ps] : -82628.07903 29030.64906 6870.07643 kin. ener. [Kcal/mol] : 0.04550 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 11.90859 -19.00519 -6.76421 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)=-11204.308 E(kin)=1477.876 temperature=126.383 | | Etotal =-12682.183 grad(E)=19.555 E(BOND)=897.447 E(ANGL)=608.387 | | E(DIHE)=1990.806 E(IMPR)=143.667 E(VDW )=1043.440 E(ELEC)=-17415.046 | | E(HARM)=0.000 E(CDIH)=3.398 E(NCS )=0.000 E(NOE )=45.717 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 516124 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 516253 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-11564.822 E(kin)=1485.460 temperature=127.032 | | Etotal =-13050.282 grad(E)=17.828 E(BOND)=797.070 E(ANGL)=519.608 | | E(DIHE)=1987.498 E(IMPR)=126.135 E(VDW )=1018.750 E(ELEC)=-17555.297 | | E(HARM)=0.000 E(CDIH)=3.354 E(NCS )=0.000 E(NOE )=52.599 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11428.326 E(kin)=1505.778 temperature=128.769 | | Etotal =-12934.104 grad(E)=18.146 E(BOND)=825.553 E(ANGL)=537.252 | | E(DIHE)=1988.205 E(IMPR)=128.897 E(VDW )=1003.193 E(ELEC)=-17470.385 | | E(HARM)=0.000 E(CDIH)=4.227 E(NCS )=0.000 E(NOE )=48.954 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=106.697 E(kin)=22.626 temperature=1.935 | | Etotal =89.443 grad(E)=0.365 E(BOND)=18.214 E(ANGL)=17.062 | | E(DIHE)=2.896 E(IMPR)=7.880 E(VDW )=17.959 E(ELEC)=46.767 | | E(HARM)=0.000 E(CDIH)=1.337 E(NCS )=0.000 E(NOE )=3.098 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 516586 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 516986 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-11582.001 E(kin)=1481.064 temperature=126.656 | | Etotal =-13063.065 grad(E)=17.598 E(BOND)=825.280 E(ANGL)=509.029 | | E(DIHE)=2000.888 E(IMPR)=116.500 E(VDW )=1073.898 E(ELEC)=-17638.176 | | E(HARM)=0.000 E(CDIH)=2.781 E(NCS )=0.000 E(NOE )=46.736 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11576.079 E(kin)=1463.307 temperature=125.137 | | Etotal =-13039.386 grad(E)=17.722 E(BOND)=810.226 E(ANGL)=516.137 | | E(DIHE)=1993.464 E(IMPR)=119.454 E(VDW )=1064.120 E(ELEC)=-17599.154 | | E(HARM)=0.000 E(CDIH)=3.841 E(NCS )=0.000 E(NOE )=52.526 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=5.744 E(kin)=12.557 temperature=1.074 | | Etotal =13.388 grad(E)=0.179 E(BOND)=13.686 E(ANGL)=11.719 | | E(DIHE)=4.378 E(IMPR)=4.282 E(VDW )=31.065 E(ELEC)=36.046 | | E(HARM)=0.000 E(CDIH)=0.837 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-11502.203 E(kin)=1484.542 temperature=126.953 | | Etotal =-12986.745 grad(E)=17.934 E(BOND)=817.890 E(ANGL)=526.695 | | E(DIHE)=1990.834 E(IMPR)=124.176 E(VDW )=1033.657 E(ELEC)=-17534.770 | | E(HARM)=0.000 E(CDIH)=4.034 E(NCS )=0.000 E(NOE )=50.740 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=105.671 E(kin)=28.032 temperature=2.397 | | Etotal =82.829 grad(E)=0.357 E(BOND)=17.840 E(ANGL)=18.047 | | E(DIHE)=4.549 E(IMPR)=7.906 E(VDW )=39.646 E(ELEC)=76.737 | | E(HARM)=0.000 E(CDIH)=1.132 E(NCS )=0.000 E(NOE )=3.901 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 517735 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 518462 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-11600.962 E(kin)=1482.768 temperature=126.801 | | Etotal =-13083.731 grad(E)=17.554 E(BOND)=823.052 E(ANGL)=512.732 | | E(DIHE)=1983.250 E(IMPR)=125.014 E(VDW )=1056.978 E(ELEC)=-17635.886 | | E(HARM)=0.000 E(CDIH)=5.029 E(NCS )=0.000 E(NOE )=46.099 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11600.379 E(kin)=1464.178 temperature=125.212 | | Etotal =-13064.558 grad(E)=17.659 E(BOND)=807.765 E(ANGL)=515.048 | | E(DIHE)=1990.815 E(IMPR)=121.435 E(VDW )=1050.233 E(ELEC)=-17601.199 | | E(HARM)=0.000 E(CDIH)=5.261 E(NCS )=0.000 E(NOE )=46.085 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=7.165 E(kin)=12.072 temperature=1.032 | | Etotal =12.041 grad(E)=0.170 E(BOND)=11.030 E(ANGL)=10.835 | | E(DIHE)=5.418 E(IMPR)=5.667 E(VDW )=9.718 E(ELEC)=13.765 | | E(HARM)=0.000 E(CDIH)=1.132 E(NCS )=0.000 E(NOE )=2.226 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-11534.928 E(kin)=1477.754 temperature=126.373 | | Etotal =-13012.683 grad(E)=17.842 E(BOND)=814.515 E(ANGL)=522.813 | | E(DIHE)=1990.828 E(IMPR)=123.262 E(VDW )=1039.182 E(ELEC)=-17556.913 | | E(HARM)=0.000 E(CDIH)=4.443 E(NCS )=0.000 E(NOE )=49.188 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=97.997 E(kin)=25.779 temperature=2.205 | | Etotal =77.251 grad(E)=0.334 E(BOND)=16.599 E(ANGL)=16.923 | | E(DIHE)=4.856 E(IMPR)=7.352 E(VDW )=33.770 E(ELEC)=70.495 | | E(HARM)=0.000 E(CDIH)=1.271 E(NCS )=0.000 E(NOE )=4.076 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 519280 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 519818 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-11614.472 E(kin)=1458.235 temperature=124.703 | | Etotal =-13072.708 grad(E)=17.676 E(BOND)=827.206 E(ANGL)=503.164 | | E(DIHE)=1977.621 E(IMPR)=125.326 E(VDW )=1099.619 E(ELEC)=-17660.393 | | E(HARM)=0.000 E(CDIH)=3.457 E(NCS )=0.000 E(NOE )=51.292 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11610.015 E(kin)=1462.780 temperature=125.092 | | Etotal =-13072.795 grad(E)=17.682 E(BOND)=810.876 E(ANGL)=510.624 | | E(DIHE)=1980.857 E(IMPR)=123.412 E(VDW )=1079.398 E(ELEC)=-17631.477 | | E(HARM)=0.000 E(CDIH)=4.205 E(NCS )=0.000 E(NOE )=49.309 | | 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)=3.115 E(kin)=7.943 temperature=0.679 | | Etotal =8.165 grad(E)=0.144 E(BOND)=14.167 E(ANGL)=10.441 | | E(DIHE)=2.213 E(IMPR)=5.447 E(VDW )=15.359 E(ELEC)=17.851 | | E(HARM)=0.000 E(CDIH)=0.979 E(NCS )=0.000 E(NOE )=3.187 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-11553.700 E(kin)=1474.011 temperature=126.053 | | Etotal =-13027.711 grad(E)=17.802 E(BOND)=813.605 E(ANGL)=519.766 | | E(DIHE)=1988.335 E(IMPR)=123.299 E(VDW )=1049.236 E(ELEC)=-17575.554 | | E(HARM)=0.000 E(CDIH)=4.384 E(NCS )=0.000 E(NOE )=49.218 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=90.896 E(kin)=23.585 temperature=2.017 | | Etotal =71.902 grad(E)=0.306 E(BOND)=16.103 E(ANGL)=16.429 | | E(DIHE)=6.128 E(IMPR)=6.925 E(VDW )=34.893 E(ELEC)=69.637 | | E(HARM)=0.000 E(CDIH)=1.209 E(NCS )=0.000 E(NOE )=3.873 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 11.90859 -19.00519 -6.76421 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 3923 SELRPN: 695 atoms have been selected out of 3923 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 3923 SELRPN: 695 atoms have been selected out of 3923 SELRPN: 695 atoms have been selected out of 3923 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 3923 atoms have been selected out of 3923 SELRPN: 3923 atoms have been selected out of 3923 SELRPN: 3923 atoms have been selected out of 3923 SELRPN: 3923 atoms have been selected out of 3923 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 3923 SELRPN: 7 atoms have been selected out of 3923 SELRPN: 7 atoms have been selected out of 3923 SELRPN: 7 atoms have been selected out of 3923 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 3923 SELRPN: 8 atoms have been selected out of 3923 SELRPN: 8 atoms have been selected out of 3923 SELRPN: 8 atoms have been selected out of 3923 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 3923 SELRPN: 10 atoms have been selected out of 3923 SELRPN: 10 atoms have been selected out of 3923 SELRPN: 10 atoms have been selected out of 3923 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 3923 SELRPN: 3 atoms have been selected out of 3923 SELRPN: 3 atoms have been selected out of 3923 SELRPN: 3 atoms have been selected out of 3923 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 81 atoms have been selected out of 3923 SELRPN: 90 atoms have been selected out of 3923 SELRPN: 90 atoms have been selected out of 3923 SELRPN: 81 atoms have been selected out of 3923 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 89 atoms have been selected out of 3923 SELRPN: 90 atoms have been selected out of 3923 SELRPN: 90 atoms have been selected out of 3923 SELRPN: 90 atoms have been selected out of 3923 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 87 atoms have been selected out of 3923 SELRPN: 90 atoms have been selected out of 3923 SELRPN: 90 atoms have been selected out of 3923 SELRPN: 90 atoms have been selected out of 3923 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 90 atoms have been selected out of 3923 SELRPN: 90 atoms have been selected out of 3923 SELRPN: 90 atoms have been selected out of 3923 SELRPN: 90 atoms have been selected out of 3923 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 21 atoms have been selected out of 3923 SELRPN: 90 atoms have been selected out of 3923 SELRPN: 90 atoms have been selected out of 3923 SELRPN: 90 atoms have been selected out of 3923 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 3923 atoms have been selected out of 3923 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 3923 atoms have been selected out of 3923 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 3923 atoms have been selected out of 3923 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= 11769 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 11.90859 -19.00519 -6.76421 velocity [A/ps] : 0.00323 -0.00676 -0.00772 ang. mom. [amu A/ps] : -98960.00520 -10876.58266 -43273.92505 kin. ener. [Kcal/mol] : 0.02714 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 11.90859 -19.00519 -6.76421 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)=-11891.743 E(kin)=1163.990 temperature=99.541 | | Etotal =-13055.734 grad(E)=17.796 E(BOND)=827.206 E(ANGL)=520.138 | | E(DIHE)=1977.621 E(IMPR)=125.326 E(VDW )=1099.619 E(ELEC)=-17660.393 | | E(HARM)=0.000 E(CDIH)=3.457 E(NCS )=0.000 E(NOE )=51.292 | | 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 520251 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 520155 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-12189.377 E(kin)=1177.565 temperature=100.701 | | Etotal =-13366.942 grad(E)=15.998 E(BOND)=752.122 E(ANGL)=452.231 | | E(DIHE)=1976.494 E(IMPR)=116.640 E(VDW )=1108.425 E(ELEC)=-17825.911 | | E(HARM)=0.000 E(CDIH)=5.426 E(NCS )=0.000 E(NOE )=47.632 | | 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)=-12075.957 E(kin)=1205.518 temperature=103.092 | | Etotal =-13281.474 grad(E)=16.352 E(BOND)=754.715 E(ANGL)=461.431 | | E(DIHE)=1981.746 E(IMPR)=114.934 E(VDW )=1071.640 E(ELEC)=-17717.275 | | E(HARM)=0.000 E(CDIH)=3.982 E(NCS )=0.000 E(NOE )=47.352 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=88.713 E(kin)=22.549 temperature=1.928 | | Etotal =74.477 grad(E)=0.346 E(BOND)=17.616 E(ANGL)=14.301 | | E(DIHE)=2.956 E(IMPR)=2.955 E(VDW )=15.925 E(ELEC)=50.904 | | E(HARM)=0.000 E(CDIH)=0.876 E(NCS )=0.000 E(NOE )=3.329 | | 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 520052 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 519882 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-12254.208 E(kin)=1165.331 temperature=99.655 | | Etotal =-13419.539 grad(E)=15.498 E(BOND)=743.876 E(ANGL)=448.947 | | E(DIHE)=1995.790 E(IMPR)=106.929 E(VDW )=1145.546 E(ELEC)=-17911.127 | | E(HARM)=0.000 E(CDIH)=2.557 E(NCS )=0.000 E(NOE )=47.942 | | 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)=-12228.188 E(kin)=1176.739 temperature=100.631 | | Etotal =-13404.927 grad(E)=15.845 E(BOND)=741.678 E(ANGL)=445.525 | | E(DIHE)=1993.599 E(IMPR)=111.835 E(VDW )=1141.173 E(ELEC)=-17890.466 | | E(HARM)=0.000 E(CDIH)=4.758 E(NCS )=0.000 E(NOE )=46.970 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=20.864 E(kin)=13.753 temperature=1.176 | | Etotal =22.434 grad(E)=0.303 E(BOND)=13.453 E(ANGL)=8.705 | | E(DIHE)=5.365 E(IMPR)=6.854 E(VDW )=13.950 E(ELEC)=29.643 | | E(HARM)=0.000 E(CDIH)=1.082 E(NCS )=0.000 E(NOE )=2.336 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-12152.072 E(kin)=1191.128 temperature=101.861 | | Etotal =-13343.201 grad(E)=16.098 E(BOND)=748.197 E(ANGL)=453.478 | | E(DIHE)=1987.672 E(IMPR)=113.384 E(VDW )=1106.407 E(ELEC)=-17803.870 | | E(HARM)=0.000 E(CDIH)=4.370 E(NCS )=0.000 E(NOE )=47.161 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=99.731 E(kin)=23.577 temperature=2.016 | | Etotal =82.675 grad(E)=0.412 E(BOND)=16.975 E(ANGL)=14.262 | | E(DIHE)=7.341 E(IMPR)=5.501 E(VDW )=37.853 E(ELEC)=96.092 | | E(HARM)=0.000 E(CDIH)=1.058 E(NCS )=0.000 E(NOE )=2.882 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 519802 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 520180 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-12252.471 E(kin)=1165.388 temperature=99.660 | | Etotal =-13417.859 grad(E)=15.979 E(BOND)=754.115 E(ANGL)=446.299 | | E(DIHE)=1987.091 E(IMPR)=111.934 E(VDW )=1137.019 E(ELEC)=-17904.050 | | E(HARM)=0.000 E(CDIH)=4.073 E(NCS )=0.000 E(NOE )=45.661 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12252.165 E(kin)=1169.609 temperature=100.021 | | Etotal =-13421.773 grad(E)=15.746 E(BOND)=738.143 E(ANGL)=439.715 | | E(DIHE)=1987.505 E(IMPR)=109.861 E(VDW )=1127.691 E(ELEC)=-17877.581 | | E(HARM)=0.000 E(CDIH)=3.492 E(NCS )=0.000 E(NOE )=49.401 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=7.156 E(kin)=9.940 temperature=0.850 | | Etotal =11.714 grad(E)=0.168 E(BOND)=10.685 E(ANGL)=7.027 | | E(DIHE)=6.437 E(IMPR)=4.568 E(VDW )=8.116 E(ELEC)=12.475 | | E(HARM)=0.000 E(CDIH)=0.643 E(NCS )=0.000 E(NOE )=2.534 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-12185.436 E(kin)=1183.955 temperature=101.248 | | Etotal =-13369.391 grad(E)=15.981 E(BOND)=744.846 E(ANGL)=448.891 | | E(DIHE)=1987.617 E(IMPR)=112.210 E(VDW )=1113.501 E(ELEC)=-17828.440 | | E(HARM)=0.000 E(CDIH)=4.077 E(NCS )=0.000 E(NOE )=47.908 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=94.203 E(kin)=22.504 temperature=1.924 | | Etotal =77.294 grad(E)=0.388 E(BOND)=15.894 E(ANGL)=13.934 | | E(DIHE)=7.053 E(IMPR)=5.467 E(VDW )=32.830 E(ELEC)=86.111 | | E(HARM)=0.000 E(CDIH)=1.028 E(NCS )=0.000 E(NOE )=2.965 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 520526 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 520983 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-12244.675 E(kin)=1174.240 temperature=100.417 | | Etotal =-13418.915 grad(E)=15.898 E(BOND)=769.944 E(ANGL)=445.089 | | E(DIHE)=1985.895 E(IMPR)=104.555 E(VDW )=1121.031 E(ELEC)=-17892.928 | | E(HARM)=0.000 E(CDIH)=3.818 E(NCS )=0.000 E(NOE )=43.681 | | 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)=-12250.734 E(kin)=1168.769 temperature=99.949 | | Etotal =-13419.504 grad(E)=15.748 E(BOND)=740.659 E(ANGL)=445.524 | | E(DIHE)=1981.738 E(IMPR)=111.831 E(VDW )=1119.667 E(ELEC)=-17869.644 | | E(HARM)=0.000 E(CDIH)=4.244 E(NCS )=0.000 E(NOE )=46.477 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=7.963 E(kin)=9.843 temperature=0.842 | | Etotal =12.356 grad(E)=0.198 E(BOND)=12.838 E(ANGL)=7.558 | | E(DIHE)=3.292 E(IMPR)=4.758 E(VDW )=8.580 E(ELEC)=21.969 | | E(HARM)=0.000 E(CDIH)=0.920 E(NCS )=0.000 E(NOE )=3.078 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-12201.761 E(kin)=1180.159 temperature=100.923 | | Etotal =-13381.920 grad(E)=15.923 E(BOND)=743.799 E(ANGL)=448.049 | | E(DIHE)=1986.147 E(IMPR)=112.115 E(VDW )=1115.043 E(ELEC)=-17838.741 | | E(HARM)=0.000 E(CDIH)=4.119 E(NCS )=0.000 E(NOE )=47.550 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=86.435 E(kin)=21.149 temperature=1.809 | | Etotal =70.639 grad(E)=0.364 E(BOND)=15.295 E(ANGL)=12.729 | | E(DIHE)=6.819 E(IMPR)=5.301 E(VDW )=28.878 E(ELEC)=77.462 | | E(HARM)=0.000 E(CDIH)=1.004 E(NCS )=0.000 E(NOE )=3.057 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 11.90859 -19.00519 -6.76421 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 3923 SELRPN: 695 atoms have been selected out of 3923 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 3923 SELRPN: 695 atoms have been selected out of 3923 SELRPN: 695 atoms have been selected out of 3923 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 3923 atoms have been selected out of 3923 SELRPN: 3923 atoms have been selected out of 3923 SELRPN: 3923 atoms have been selected out of 3923 SELRPN: 3923 atoms have been selected out of 3923 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 3923 SELRPN: 7 atoms have been selected out of 3923 SELRPN: 7 atoms have been selected out of 3923 SELRPN: 7 atoms have been selected out of 3923 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 3923 SELRPN: 8 atoms have been selected out of 3923 SELRPN: 8 atoms have been selected out of 3923 SELRPN: 8 atoms have been selected out of 3923 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 3923 SELRPN: 10 atoms have been selected out of 3923 SELRPN: 10 atoms have been selected out of 3923 SELRPN: 10 atoms have been selected out of 3923 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 3923 SELRPN: 3 atoms have been selected out of 3923 SELRPN: 3 atoms have been selected out of 3923 SELRPN: 3 atoms have been selected out of 3923 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 81 atoms have been selected out of 3923 SELRPN: 90 atoms have been selected out of 3923 SELRPN: 90 atoms have been selected out of 3923 SELRPN: 81 atoms have been selected out of 3923 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 89 atoms have been selected out of 3923 SELRPN: 90 atoms have been selected out of 3923 SELRPN: 90 atoms have been selected out of 3923 SELRPN: 90 atoms have been selected out of 3923 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 87 atoms have been selected out of 3923 SELRPN: 90 atoms have been selected out of 3923 SELRPN: 90 atoms have been selected out of 3923 SELRPN: 90 atoms have been selected out of 3923 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 90 atoms have been selected out of 3923 SELRPN: 90 atoms have been selected out of 3923 SELRPN: 90 atoms have been selected out of 3923 SELRPN: 90 atoms have been selected out of 3923 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 21 atoms have been selected out of 3923 SELRPN: 90 atoms have been selected out of 3923 SELRPN: 90 atoms have been selected out of 3923 SELRPN: 90 atoms have been selected out of 3923 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 3923 atoms have been selected out of 3923 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 3923 atoms have been selected out of 3923 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 3923 atoms have been selected out of 3923 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= 11769 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 11.90859 -19.00519 -6.76421 velocity [A/ps] : 0.01631 0.00350 0.02024 ang. mom. [amu A/ps] : 65487.09218 32795.07251 -5741.72367 kin. ener. [Kcal/mol] : 0.16127 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 11.90859 -19.00519 -6.76421 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)=-12553.728 E(kin)=865.187 temperature=73.988 | | Etotal =-13418.915 grad(E)=15.898 E(BOND)=769.944 E(ANGL)=445.089 | | E(DIHE)=1985.895 E(IMPR)=104.555 E(VDW )=1121.031 E(ELEC)=-17892.928 | | E(HARM)=0.000 E(CDIH)=3.818 E(NCS )=0.000 E(NOE )=43.681 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 520932 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-12849.086 E(kin)=889.689 temperature=76.083 | | Etotal =-13738.774 grad(E)=13.851 E(BOND)=684.623 E(ANGL)=380.609 | | E(DIHE)=1984.097 E(IMPR)=97.482 E(VDW )=1123.607 E(ELEC)=-18057.229 | | E(HARM)=0.000 E(CDIH)=5.126 E(NCS )=0.000 E(NOE )=42.910 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12734.806 E(kin)=913.256 temperature=78.099 | | Etotal =-13648.063 grad(E)=14.249 E(BOND)=690.248 E(ANGL)=397.182 | | E(DIHE)=1982.731 E(IMPR)=98.649 E(VDW )=1098.126 E(ELEC)=-17965.571 | | E(HARM)=0.000 E(CDIH)=3.799 E(NCS )=0.000 E(NOE )=46.772 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=92.704 E(kin)=20.013 temperature=1.711 | | Etotal =79.800 grad(E)=0.480 E(BOND)=16.251 E(ANGL)=18.518 | | E(DIHE)=2.517 E(IMPR)=3.104 E(VDW )=18.892 E(ELEC)=66.815 | | E(HARM)=0.000 E(CDIH)=0.816 E(NCS )=0.000 E(NOE )=2.484 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 521378 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-12894.612 E(kin)=878.517 temperature=75.128 | | Etotal =-13773.129 grad(E)=13.446 E(BOND)=683.676 E(ANGL)=375.197 | | E(DIHE)=1985.340 E(IMPR)=89.280 E(VDW )=1201.561 E(ELEC)=-18158.175 | | E(HARM)=0.000 E(CDIH)=2.565 E(NCS )=0.000 E(NOE )=47.426 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12872.844 E(kin)=882.099 temperature=75.434 | | Etotal =-13754.943 grad(E)=13.734 E(BOND)=676.734 E(ANGL)=379.070 | | E(DIHE)=1982.138 E(IMPR)=96.045 E(VDW )=1157.730 E(ELEC)=-18096.268 | | E(HARM)=0.000 E(CDIH)=3.363 E(NCS )=0.000 E(NOE )=46.245 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=12.222 E(kin)=8.762 temperature=0.749 | | Etotal =15.014 grad(E)=0.252 E(BOND)=12.979 E(ANGL)=7.908 | | E(DIHE)=3.029 E(IMPR)=4.149 E(VDW )=25.760 E(ELEC)=39.368 | | E(HARM)=0.000 E(CDIH)=0.643 E(NCS )=0.000 E(NOE )=2.111 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-12803.825 E(kin)=897.678 temperature=76.766 | | Etotal =-13701.503 grad(E)=13.992 E(BOND)=683.491 E(ANGL)=388.126 | | E(DIHE)=1982.435 E(IMPR)=97.347 E(VDW )=1127.928 E(ELEC)=-18030.920 | | E(HARM)=0.000 E(CDIH)=3.581 E(NCS )=0.000 E(NOE )=46.508 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=95.579 E(kin)=21.940 temperature=1.876 | | Etotal =78.438 grad(E)=0.462 E(BOND)=16.184 E(ANGL)=16.874 | | E(DIHE)=2.800 E(IMPR)=3.888 E(VDW )=37.395 E(ELEC)=85.308 | | E(HARM)=0.000 E(CDIH)=0.766 E(NCS )=0.000 E(NOE )=2.321 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 522429 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 523172 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-12889.497 E(kin)=884.314 temperature=75.624 | | Etotal =-13773.811 grad(E)=13.512 E(BOND)=679.035 E(ANGL)=373.235 | | E(DIHE)=1984.594 E(IMPR)=97.084 E(VDW )=1186.966 E(ELEC)=-18144.420 | | E(HARM)=0.000 E(CDIH)=2.120 E(NCS )=0.000 E(NOE )=47.576 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12898.093 E(kin)=876.597 temperature=74.964 | | Etotal =-13774.690 grad(E)=13.660 E(BOND)=674.326 E(ANGL)=375.163 | | E(DIHE)=1990.164 E(IMPR)=95.221 E(VDW )=1200.559 E(ELEC)=-18161.318 | | E(HARM)=0.000 E(CDIH)=4.150 E(NCS )=0.000 E(NOE )=47.046 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=5.664 E(kin)=9.372 temperature=0.801 | | Etotal =11.032 grad(E)=0.213 E(BOND)=13.107 E(ANGL)=7.616 | | E(DIHE)=2.858 E(IMPR)=5.535 E(VDW )=5.299 E(ELEC)=15.101 | | E(HARM)=0.000 E(CDIH)=0.901 E(NCS )=0.000 E(NOE )=2.357 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-12835.248 E(kin)=890.651 temperature=76.165 | | Etotal =-13725.899 grad(E)=13.881 E(BOND)=680.436 E(ANGL)=383.805 | | E(DIHE)=1985.011 E(IMPR)=96.638 E(VDW )=1152.138 E(ELEC)=-18074.386 | | E(HARM)=0.000 E(CDIH)=3.771 E(NCS )=0.000 E(NOE )=46.687 | | 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 150 steps ----------------------- | E(kin)+E(total)=89.865 E(kin)=21.188 temperature=1.812 | | Etotal =73.025 grad(E)=0.427 E(BOND)=15.829 E(ANGL)=15.700 | | E(DIHE)=4.607 E(IMPR)=4.615 E(VDW )=45.977 E(ELEC)=93.308 | | E(HARM)=0.000 E(CDIH)=0.857 E(NCS )=0.000 E(NOE )=2.347 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 523961 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 524477 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-12880.135 E(kin)=858.355 temperature=73.404 | | Etotal =-13738.490 grad(E)=13.858 E(BOND)=708.568 E(ANGL)=386.764 | | E(DIHE)=1975.494 E(IMPR)=95.934 E(VDW )=1169.534 E(ELEC)=-18125.468 | | E(HARM)=0.000 E(CDIH)=3.384 E(NCS )=0.000 E(NOE )=47.298 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12881.653 E(kin)=875.439 temperature=74.865 | | Etotal =-13757.092 grad(E)=13.714 E(BOND)=674.750 E(ANGL)=380.487 | | E(DIHE)=1978.469 E(IMPR)=94.606 E(VDW )=1173.984 E(ELEC)=-18109.818 | | E(HARM)=0.000 E(CDIH)=3.522 E(NCS )=0.000 E(NOE )=46.907 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=3.433 E(kin)=7.437 temperature=0.636 | | Etotal =7.197 grad(E)=0.095 E(BOND)=13.923 E(ANGL)=6.189 | | E(DIHE)=1.981 E(IMPR)=4.319 E(VDW )=11.214 E(ELEC)=14.090 | | E(HARM)=0.000 E(CDIH)=0.917 E(NCS )=0.000 E(NOE )=1.696 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-12846.849 E(kin)=886.848 temperature=75.840 | | Etotal =-13733.697 grad(E)=13.839 E(BOND)=679.015 E(ANGL)=382.976 | | E(DIHE)=1983.376 E(IMPR)=96.130 E(VDW )=1157.600 E(ELEC)=-18083.244 | | E(HARM)=0.000 E(CDIH)=3.709 E(NCS )=0.000 E(NOE )=46.742 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=80.396 E(kin)=19.847 temperature=1.697 | | Etotal =64.768 grad(E)=0.379 E(BOND)=15.570 E(ANGL)=14.018 | | E(DIHE)=4.993 E(IMPR)=4.627 E(VDW )=41.308 E(ELEC)=82.552 | | E(HARM)=0.000 E(CDIH)=0.879 E(NCS )=0.000 E(NOE )=2.204 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 11.90859 -19.00519 -6.76421 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 3923 SELRPN: 695 atoms have been selected out of 3923 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 3923 SELRPN: 695 atoms have been selected out of 3923 SELRPN: 695 atoms have been selected out of 3923 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 3923 atoms have been selected out of 3923 SELRPN: 3923 atoms have been selected out of 3923 SELRPN: 3923 atoms have been selected out of 3923 SELRPN: 3923 atoms have been selected out of 3923 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 3923 SELRPN: 7 atoms have been selected out of 3923 SELRPN: 7 atoms have been selected out of 3923 SELRPN: 7 atoms have been selected out of 3923 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 3923 SELRPN: 8 atoms have been selected out of 3923 SELRPN: 8 atoms have been selected out of 3923 SELRPN: 8 atoms have been selected out of 3923 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 3923 SELRPN: 10 atoms have been selected out of 3923 SELRPN: 10 atoms have been selected out of 3923 SELRPN: 10 atoms have been selected out of 3923 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 3923 SELRPN: 3 atoms have been selected out of 3923 SELRPN: 3 atoms have been selected out of 3923 SELRPN: 3 atoms have been selected out of 3923 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 81 atoms have been selected out of 3923 SELRPN: 90 atoms have been selected out of 3923 SELRPN: 90 atoms have been selected out of 3923 SELRPN: 81 atoms have been selected out of 3923 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 89 atoms have been selected out of 3923 SELRPN: 90 atoms have been selected out of 3923 SELRPN: 90 atoms have been selected out of 3923 SELRPN: 90 atoms have been selected out of 3923 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 87 atoms have been selected out of 3923 SELRPN: 90 atoms have been selected out of 3923 SELRPN: 90 atoms have been selected out of 3923 SELRPN: 90 atoms have been selected out of 3923 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 90 atoms have been selected out of 3923 SELRPN: 90 atoms have been selected out of 3923 SELRPN: 90 atoms have been selected out of 3923 SELRPN: 90 atoms have been selected out of 3923 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 21 atoms have been selected out of 3923 SELRPN: 90 atoms have been selected out of 3923 SELRPN: 90 atoms have been selected out of 3923 SELRPN: 90 atoms have been selected out of 3923 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 3923 atoms have been selected out of 3923 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 3923 atoms have been selected out of 3923 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 3923 atoms have been selected out of 3923 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= 11769 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 11.90859 -19.00519 -6.76421 velocity [A/ps] : -0.01017 -0.00566 0.00893 ang. mom. [amu A/ps] : -5623.08096 35513.79130 -39887.63187 kin. ener. [Kcal/mol] : 0.05043 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 11.90859 -19.00519 -6.76421 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)=-13164.514 E(kin)=573.977 temperature=49.085 | | Etotal =-13738.490 grad(E)=13.858 E(BOND)=708.568 E(ANGL)=386.764 | | E(DIHE)=1975.494 E(IMPR)=95.934 E(VDW )=1169.534 E(ELEC)=-18125.468 | | E(HARM)=0.000 E(CDIH)=3.384 E(NCS )=0.000 E(NOE )=47.298 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 524831 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-13482.910 E(kin)=598.962 temperature=51.221 | | Etotal =-14081.871 grad(E)=11.135 E(BOND)=623.981 E(ANGL)=320.726 | | E(DIHE)=1978.449 E(IMPR)=78.768 E(VDW )=1187.972 E(ELEC)=-18320.789 | | E(HARM)=0.000 E(CDIH)=2.371 E(NCS )=0.000 E(NOE )=46.650 | | 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)=-13363.369 E(kin)=623.734 temperature=53.340 | | Etotal =-13987.103 grad(E)=11.693 E(BOND)=619.652 E(ANGL)=328.106 | | E(DIHE)=1977.979 E(IMPR)=84.945 E(VDW )=1157.787 E(ELEC)=-18204.418 | | E(HARM)=0.000 E(CDIH)=2.847 E(NCS )=0.000 E(NOE )=45.998 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=99.854 E(kin)=22.349 temperature=1.911 | | Etotal =84.530 grad(E)=0.593 E(BOND)=17.623 E(ANGL)=16.874 | | E(DIHE)=1.866 E(IMPR)=4.038 E(VDW )=19.184 E(ELEC)=72.337 | | E(HARM)=0.000 E(CDIH)=0.562 E(NCS )=0.000 E(NOE )=1.045 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 525339 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-13520.977 E(kin)=587.044 temperature=50.202 | | Etotal =-14108.021 grad(E)=10.793 E(BOND)=628.601 E(ANGL)=310.224 | | E(DIHE)=1979.750 E(IMPR)=76.400 E(VDW )=1243.727 E(ELEC)=-18393.396 | | E(HARM)=0.000 E(CDIH)=3.954 E(NCS )=0.000 E(NOE )=42.720 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13504.738 E(kin)=588.880 temperature=50.359 | | Etotal =-14093.619 grad(E)=11.074 E(BOND)=609.291 E(ANGL)=312.858 | | E(DIHE)=1980.183 E(IMPR)=81.084 E(VDW )=1223.864 E(ELEC)=-18348.903 | | E(HARM)=0.000 E(CDIH)=3.407 E(NCS )=0.000 E(NOE )=44.598 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=9.901 E(kin)=9.255 temperature=0.791 | | Etotal =13.028 grad(E)=0.312 E(BOND)=15.094 E(ANGL)=8.132 | | E(DIHE)=1.556 E(IMPR)=2.802 E(VDW )=17.255 E(ELEC)=29.967 | | E(HARM)=0.000 E(CDIH)=0.718 E(NCS )=0.000 E(NOE )=1.848 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-13434.054 E(kin)=606.307 temperature=51.849 | | Etotal =-14040.361 grad(E)=11.383 E(BOND)=614.472 E(ANGL)=320.482 | | E(DIHE)=1979.081 E(IMPR)=83.014 E(VDW )=1190.826 E(ELEC)=-18276.660 | | E(HARM)=0.000 E(CDIH)=3.127 E(NCS )=0.000 E(NOE )=45.298 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=100.154 E(kin)=24.419 temperature=2.088 | | Etotal =80.585 grad(E)=0.566 E(BOND)=17.206 E(ANGL)=15.282 | | E(DIHE)=2.041 E(IMPR)=3.975 E(VDW )=37.741 E(ELEC)=91.019 | | E(HARM)=0.000 E(CDIH)=0.703 E(NCS )=0.000 E(NOE )=1.657 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 525617 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-13525.684 E(kin)=590.843 temperature=50.527 | | Etotal =-14116.527 grad(E)=10.955 E(BOND)=610.701 E(ANGL)=302.446 | | E(DIHE)=1983.275 E(IMPR)=82.027 E(VDW )=1253.023 E(ELEC)=-18398.370 | | E(HARM)=0.000 E(CDIH)=4.520 E(NCS )=0.000 E(NOE )=45.851 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13521.742 E(kin)=585.550 temperature=50.074 | | Etotal =-14107.292 grad(E)=11.014 E(BOND)=609.146 E(ANGL)=313.710 | | E(DIHE)=1978.689 E(IMPR)=80.068 E(VDW )=1251.860 E(ELEC)=-18389.274 | | E(HARM)=0.000 E(CDIH)=3.309 E(NCS )=0.000 E(NOE )=45.199 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=1.758 E(kin)=6.167 temperature=0.527 | | Etotal =6.734 grad(E)=0.207 E(BOND)=14.420 E(ANGL)=7.316 | | E(DIHE)=2.722 E(IMPR)=3.049 E(VDW )=4.039 E(ELEC)=17.177 | | E(HARM)=0.000 E(CDIH)=0.578 E(NCS )=0.000 E(NOE )=1.189 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-13463.283 E(kin)=599.388 temperature=51.258 | | Etotal =-14062.671 grad(E)=11.260 E(BOND)=612.697 E(ANGL)=318.225 | | E(DIHE)=1978.950 E(IMPR)=82.032 E(VDW )=1211.170 E(ELEC)=-18314.198 | | E(HARM)=0.000 E(CDIH)=3.188 E(NCS )=0.000 E(NOE )=45.265 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=91.635 E(kin)=22.493 temperature=1.924 | | Etotal =73.075 grad(E)=0.508 E(BOND)=16.522 E(ANGL)=13.555 | | E(DIHE)=2.298 E(IMPR)=3.945 E(VDW )=42.224 E(ELEC)=91.867 | | E(HARM)=0.000 E(CDIH)=0.670 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 525926 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 526414 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-13506.853 E(kin)=578.236 temperature=49.449 | | Etotal =-14085.089 grad(E)=11.203 E(BOND)=612.598 E(ANGL)=311.461 | | E(DIHE)=1980.980 E(IMPR)=80.048 E(VDW )=1193.422 E(ELEC)=-18312.090 | | E(HARM)=0.000 E(CDIH)=4.747 E(NCS )=0.000 E(NOE )=43.745 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13517.487 E(kin)=582.135 temperature=49.782 | | Etotal =-14099.622 grad(E)=11.049 E(BOND)=607.236 E(ANGL)=310.607 | | E(DIHE)=1981.731 E(IMPR)=83.398 E(VDW )=1221.425 E(ELEC)=-18353.659 | | E(HARM)=0.000 E(CDIH)=3.300 E(NCS )=0.000 E(NOE )=46.341 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=6.074 E(kin)=5.433 temperature=0.465 | | Etotal =8.309 grad(E)=0.152 E(BOND)=14.111 E(ANGL)=6.438 | | E(DIHE)=2.741 E(IMPR)=1.888 E(VDW )=24.785 E(ELEC)=32.401 | | E(HARM)=0.000 E(CDIH)=0.738 E(NCS )=0.000 E(NOE )=2.132 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-13476.834 E(kin)=595.075 temperature=50.889 | | Etotal =-14071.909 grad(E)=11.208 E(BOND)=611.331 E(ANGL)=316.320 | | E(DIHE)=1979.645 E(IMPR)=82.374 E(VDW )=1213.734 E(ELEC)=-18324.064 | | E(HARM)=0.000 E(CDIH)=3.216 E(NCS )=0.000 E(NOE )=45.534 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=82.812 E(kin)=21.039 temperature=1.799 | | Etotal =65.408 grad(E)=0.456 E(BOND)=16.128 E(ANGL)=12.611 | | E(DIHE)=2.700 E(IMPR)=3.593 E(VDW )=38.864 E(ELEC)=82.970 | | E(HARM)=0.000 E(CDIH)=0.689 E(NCS )=0.000 E(NOE )=1.755 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 11.90859 -19.00519 -6.76421 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 3923 SELRPN: 695 atoms have been selected out of 3923 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 3923 SELRPN: 695 atoms have been selected out of 3923 SELRPN: 695 atoms have been selected out of 3923 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 3923 atoms have been selected out of 3923 SELRPN: 3923 atoms have been selected out of 3923 SELRPN: 3923 atoms have been selected out of 3923 SELRPN: 3923 atoms have been selected out of 3923 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 3923 SELRPN: 7 atoms have been selected out of 3923 SELRPN: 7 atoms have been selected out of 3923 SELRPN: 7 atoms have been selected out of 3923 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 3923 SELRPN: 8 atoms have been selected out of 3923 SELRPN: 8 atoms have been selected out of 3923 SELRPN: 8 atoms have been selected out of 3923 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 3923 SELRPN: 10 atoms have been selected out of 3923 SELRPN: 10 atoms have been selected out of 3923 SELRPN: 10 atoms have been selected out of 3923 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 3923 SELRPN: 3 atoms have been selected out of 3923 SELRPN: 3 atoms have been selected out of 3923 SELRPN: 3 atoms have been selected out of 3923 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 81 atoms have been selected out of 3923 SELRPN: 90 atoms have been selected out of 3923 SELRPN: 90 atoms have been selected out of 3923 SELRPN: 81 atoms have been selected out of 3923 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 89 atoms have been selected out of 3923 SELRPN: 90 atoms have been selected out of 3923 SELRPN: 90 atoms have been selected out of 3923 SELRPN: 90 atoms have been selected out of 3923 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 87 atoms have been selected out of 3923 SELRPN: 90 atoms have been selected out of 3923 SELRPN: 90 atoms have been selected out of 3923 SELRPN: 90 atoms have been selected out of 3923 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 90 atoms have been selected out of 3923 SELRPN: 90 atoms have been selected out of 3923 SELRPN: 90 atoms have been selected out of 3923 SELRPN: 90 atoms have been selected out of 3923 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 21 atoms have been selected out of 3923 SELRPN: 90 atoms have been selected out of 3923 SELRPN: 90 atoms have been selected out of 3923 SELRPN: 90 atoms have been selected out of 3923 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 3923 atoms have been selected out of 3923 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 3923 atoms have been selected out of 3923 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 3923 atoms have been selected out of 3923 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= 11769 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 11.90859 -19.00519 -6.76421 velocity [A/ps] : 0.00080 0.00703 0.01164 ang. mom. [amu A/ps] : 14640.33585 25233.38338 7365.51749 kin. ener. [Kcal/mol] : 0.04349 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 11.90859 -19.00519 -6.76421 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)=-13785.683 E(kin)=299.406 temperature=25.604 | | Etotal =-14085.089 grad(E)=11.203 E(BOND)=612.598 E(ANGL)=311.461 | | E(DIHE)=1980.980 E(IMPR)=80.048 E(VDW )=1193.422 E(ELEC)=-18312.090 | | E(HARM)=0.000 E(CDIH)=4.747 E(NCS )=0.000 E(NOE )=43.745 | | 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 | ------------------------------------------------------------------------------- --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-14106.401 E(kin)=304.293 temperature=26.022 | | Etotal =-14410.694 grad(E)=7.848 E(BOND)=536.272 E(ANGL)=248.036 | | E(DIHE)=1978.325 E(IMPR)=70.710 E(VDW )=1221.792 E(ELEC)=-18515.463 | | E(HARM)=0.000 E(CDIH)=4.972 E(NCS )=0.000 E(NOE )=44.663 | | 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)=-13991.108 E(kin)=331.352 temperature=28.336 | | Etotal =-14322.460 grad(E)=8.606 E(BOND)=546.648 E(ANGL)=265.126 | | E(DIHE)=1978.492 E(IMPR)=73.066 E(VDW )=1189.560 E(ELEC)=-18423.499 | | E(HARM)=0.000 E(CDIH)=3.205 E(NCS )=0.000 E(NOE )=44.942 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=97.244 E(kin)=22.278 temperature=1.905 | | Etotal =79.092 grad(E)=0.715 E(BOND)=14.828 E(ANGL)=15.679 | | E(DIHE)=1.494 E(IMPR)=2.402 E(VDW )=15.543 E(ELEC)=63.839 | | E(HARM)=0.000 E(CDIH)=0.802 E(NCS )=0.000 E(NOE )=2.241 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 526663 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-14143.729 E(kin)=294.230 temperature=25.162 | | Etotal =-14437.958 grad(E)=7.510 E(BOND)=552.635 E(ANGL)=243.711 | | E(DIHE)=1974.997 E(IMPR)=66.610 E(VDW )=1297.568 E(ELEC)=-18618.023 | | E(HARM)=0.000 E(CDIH)=2.810 E(NCS )=0.000 E(NOE )=41.733 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14127.430 E(kin)=296.558 temperature=25.361 | | Etotal =-14423.989 grad(E)=7.773 E(BOND)=535.926 E(ANGL)=248.317 | | E(DIHE)=1974.694 E(IMPR)=67.215 E(VDW )=1280.848 E(ELEC)=-18577.869 | | E(HARM)=0.000 E(CDIH)=3.076 E(NCS )=0.000 E(NOE )=43.805 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=9.743 E(kin)=6.018 temperature=0.515 | | Etotal =10.732 grad(E)=0.250 E(BOND)=8.218 E(ANGL)=4.939 | | E(DIHE)=1.718 E(IMPR)=1.834 E(VDW )=23.142 E(ELEC)=30.246 | | E(HARM)=0.000 E(CDIH)=0.490 E(NCS )=0.000 E(NOE )=1.081 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-14059.269 E(kin)=313.955 temperature=26.848 | | Etotal =-14373.224 grad(E)=8.189 E(BOND)=541.287 E(ANGL)=256.721 | | E(DIHE)=1976.593 E(IMPR)=70.140 E(VDW )=1235.204 E(ELEC)=-18500.684 | | E(HARM)=0.000 E(CDIH)=3.141 E(NCS )=0.000 E(NOE )=44.374 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=97.065 E(kin)=23.852 temperature=2.040 | | Etotal =75.911 grad(E)=0.679 E(BOND)=13.132 E(ANGL)=14.344 | | E(DIHE)=2.490 E(IMPR)=3.623 E(VDW )=49.718 E(ELEC)=91.938 | | E(HARM)=0.000 E(CDIH)=0.667 E(NCS )=0.000 E(NOE )=1.849 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 526837 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 527048 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-14145.799 E(kin)=298.456 temperature=25.523 | | Etotal =-14444.255 grad(E)=7.497 E(BOND)=543.521 E(ANGL)=247.300 | | E(DIHE)=1970.324 E(IMPR)=64.652 E(VDW )=1281.874 E(ELEC)=-18598.556 | | E(HARM)=0.000 E(CDIH)=2.418 E(NCS )=0.000 E(NOE )=44.213 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14146.286 E(kin)=292.748 temperature=25.035 | | Etotal =-14439.033 grad(E)=7.644 E(BOND)=534.945 E(ANGL)=246.840 | | E(DIHE)=1973.081 E(IMPR)=67.501 E(VDW )=1293.297 E(ELEC)=-18600.665 | | E(HARM)=0.000 E(CDIH)=2.920 E(NCS )=0.000 E(NOE )=43.047 | | 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)=1.656 E(kin)=4.183 temperature=0.358 | | Etotal =4.328 grad(E)=0.179 E(BOND)=7.660 E(ANGL)=4.773 | | E(DIHE)=1.045 E(IMPR)=1.845 E(VDW )=3.508 E(ELEC)=9.448 | | E(HARM)=0.000 E(CDIH)=0.515 E(NCS )=0.000 E(NOE )=0.785 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-14088.275 E(kin)=306.886 temperature=26.244 | | Etotal =-14395.161 grad(E)=8.008 E(BOND)=539.173 E(ANGL)=253.428 | | E(DIHE)=1975.422 E(IMPR)=69.260 E(VDW )=1254.568 E(ELEC)=-18534.011 | | E(HARM)=0.000 E(CDIH)=3.067 E(NCS )=0.000 E(NOE )=43.932 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=89.245 E(kin)=22.024 temperature=1.883 | | Etotal =69.356 grad(E)=0.619 E(BOND)=11.977 E(ANGL)=12.902 | | E(DIHE)=2.690 E(IMPR)=3.381 E(VDW )=49.010 E(ELEC)=88.805 | | E(HARM)=0.000 E(CDIH)=0.630 E(NCS )=0.000 E(NOE )=1.696 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 527317 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-14124.371 E(kin)=281.360 temperature=24.061 | | Etotal =-14405.731 grad(E)=8.122 E(BOND)=554.318 E(ANGL)=250.130 | | E(DIHE)=1969.787 E(IMPR)=69.349 E(VDW )=1239.991 E(ELEC)=-18535.809 | | E(HARM)=0.000 E(CDIH)=2.179 E(NCS )=0.000 E(NOE )=44.323 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14139.002 E(kin)=289.507 temperature=24.758 | | Etotal =-14428.509 grad(E)=7.695 E(BOND)=533.694 E(ANGL)=244.864 | | E(DIHE)=1970.568 E(IMPR)=68.007 E(VDW )=1245.132 E(ELEC)=-18537.393 | | E(HARM)=0.000 E(CDIH)=2.491 E(NCS )=0.000 E(NOE )=44.128 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=6.204 E(kin)=4.272 temperature=0.365 | | Etotal =8.901 grad(E)=0.191 E(BOND)=9.153 E(ANGL)=4.444 | | E(DIHE)=1.919 E(IMPR)=1.462 E(VDW )=13.919 E(ELEC)=21.139 | | E(HARM)=0.000 E(CDIH)=0.449 E(NCS )=0.000 E(NOE )=1.086 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-14100.957 E(kin)=302.541 temperature=25.872 | | Etotal =-14403.498 grad(E)=7.930 E(BOND)=537.803 E(ANGL)=251.287 | | E(DIHE)=1974.209 E(IMPR)=68.947 E(VDW )=1252.209 E(ELEC)=-18534.856 | | E(HARM)=0.000 E(CDIH)=2.923 E(NCS )=0.000 E(NOE )=43.981 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=80.409 E(kin)=20.615 temperature=1.763 | | Etotal =61.936 grad(E)=0.561 E(BOND)=11.583 E(ANGL)=11.981 | | E(DIHE)=3.281 E(IMPR)=3.067 E(VDW )=43.205 E(ELEC)=77.644 | | E(HARM)=0.000 E(CDIH)=0.640 E(NCS )=0.000 E(NOE )=1.568 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 11.90859 -19.00519 -6.76421 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= 11769 --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-14405.731 grad(E)=8.122 E(BOND)=554.318 E(ANGL)=250.130 | | E(DIHE)=1969.787 E(IMPR)=69.349 E(VDW )=1239.991 E(ELEC)=-18535.809 | | E(HARM)=0.000 E(CDIH)=2.179 E(NCS )=0.000 E(NOE )=44.323 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.0000 ----------------------- | Etotal =-14413.673 grad(E)=7.766 E(BOND)=550.306 E(ANGL)=246.746 | | E(DIHE)=1969.798 E(IMPR)=68.728 E(VDW )=1239.888 E(ELEC)=-18535.636 | | E(HARM)=0.000 E(CDIH)=2.169 E(NCS )=0.000 E(NOE )=44.327 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 3 ------ stepsize= 0.0001 ----------------------- | Etotal =-14468.989 grad(E)=4.945 E(BOND)=520.411 E(ANGL)=223.991 | | E(DIHE)=1969.960 E(IMPR)=65.160 E(VDW )=1239.082 E(ELEC)=-18534.075 | | E(HARM)=0.000 E(CDIH)=2.109 E(NCS )=0.000 E(NOE )=44.372 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0001 ----------------------- | Etotal =-14497.552 grad(E)=4.483 E(BOND)=497.355 E(ANGL)=215.433 | | E(DIHE)=1970.374 E(IMPR)=66.277 E(VDW )=1238.331 E(ELEC)=-18531.879 | | E(HARM)=0.000 E(CDIH)=2.099 E(NCS )=0.000 E(NOE )=44.456 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0002 ----------------------- | Etotal =-14513.070 grad(E)=6.411 E(BOND)=479.113 E(ANGL)=210.973 | | E(DIHE)=1970.527 E(IMPR)=73.420 E(VDW )=1236.662 E(ELEC)=-18530.167 | | E(HARM)=0.000 E(CDIH)=1.964 E(NCS )=0.000 E(NOE )=44.438 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= -0.0001 ----------------------- | Etotal =-14516.903 grad(E)=4.218 E(BOND)=483.274 E(ANGL)=211.901 | | E(DIHE)=1970.459 E(IMPR)=64.585 E(VDW )=1237.142 E(ELEC)=-18530.696 | | E(HARM)=0.000 E(CDIH)=1.993 E(NCS )=0.000 E(NOE )=44.440 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0002 ----------------------- | Etotal =-14539.622 grad(E)=2.302 E(BOND)=472.181 E(ANGL)=205.903 | | E(DIHE)=1970.369 E(IMPR)=60.116 E(VDW )=1235.498 E(ELEC)=-18529.979 | | E(HARM)=0.000 E(CDIH)=1.924 E(NCS )=0.000 E(NOE )=44.366 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= 0.0001 ----------------------- | Etotal =-14542.322 grad(E)=2.741 E(BOND)=470.533 E(ANGL)=204.793 | | E(DIHE)=1970.362 E(IMPR)=60.568 E(VDW )=1234.793 E(ELEC)=-18529.637 | | E(HARM)=0.000 E(CDIH)=1.923 E(NCS )=0.000 E(NOE )=44.343 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= 0.0002 ----------------------- | Etotal =-14549.813 grad(E)=3.595 E(BOND)=466.511 E(ANGL)=202.479 | | E(DIHE)=1970.678 E(IMPR)=61.941 E(VDW )=1232.858 E(ELEC)=-18530.363 | | E(HARM)=0.000 E(CDIH)=1.884 E(NCS )=0.000 E(NOE )=44.199 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 10 ------ stepsize= -0.0001 ----------------------- | Etotal =-14550.564 grad(E)=2.688 E(BOND)=467.105 E(ANGL)=202.804 | | E(DIHE)=1970.589 E(IMPR)=59.729 E(VDW )=1233.291 E(ELEC)=-18530.194 | | E(HARM)=0.000 E(CDIH)=1.883 E(NCS )=0.000 E(NOE )=44.229 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= 0.0002 ----------------------- | Etotal =-14561.552 grad(E)=1.938 E(BOND)=463.404 E(ANGL)=200.561 | | E(DIHE)=1970.442 E(IMPR)=58.242 E(VDW )=1231.452 E(ELEC)=-18531.674 | | E(HARM)=0.000 E(CDIH)=1.960 E(NCS )=0.000 E(NOE )=44.061 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= 0.0001 ----------------------- | Etotal =-14563.473 grad(E)=2.664 E(BOND)=462.676 E(ANGL)=200.077 | | E(DIHE)=1970.388 E(IMPR)=59.573 E(VDW )=1230.379 E(ELEC)=-18532.600 | | E(HARM)=0.000 E(CDIH)=2.060 E(NCS )=0.000 E(NOE )=43.973 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= 0.0003 ----------------------- | Etotal =-14575.127 grad(E)=2.596 E(BOND)=460.745 E(ANGL)=198.433 | | E(DIHE)=1970.301 E(IMPR)=58.346 E(VDW )=1227.415 E(ELEC)=-18536.194 | | E(HARM)=0.000 E(CDIH)=2.041 E(NCS )=0.000 E(NOE )=43.786 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= 0.0000 ----------------------- | Etotal =-14575.204 grad(E)=2.393 E(BOND)=460.646 E(ANGL)=198.385 | | E(DIHE)=1970.294 E(IMPR)=57.949 E(VDW )=1227.615 E(ELEC)=-18535.926 | | E(HARM)=0.000 E(CDIH)=2.036 E(NCS )=0.000 E(NOE )=43.796 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 15 ------ stepsize= 0.0003 ----------------------- | Etotal =-14582.884 grad(E)=3.366 E(BOND)=460.287 E(ANGL)=196.606 | | E(DIHE)=1970.103 E(IMPR)=59.885 E(VDW )=1225.389 E(ELEC)=-18540.950 | | E(HARM)=0.000 E(CDIH)=1.994 E(NCS )=0.000 E(NOE )=43.802 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 16 ------ stepsize= 0.0000 ----------------------- | Etotal =-14583.167 grad(E)=2.806 E(BOND)=460.021 E(ANGL)=196.716 | | E(DIHE)=1970.125 E(IMPR)=58.624 E(VDW )=1225.713 E(ELEC)=-18540.155 | | E(HARM)=0.000 E(CDIH)=1.993 E(NCS )=0.000 E(NOE )=43.796 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 17 ------ stepsize= 0.0002 ----------------------- | Etotal =-14592.985 grad(E)=1.998 E(BOND)=461.039 E(ANGL)=195.369 | | E(DIHE)=1970.055 E(IMPR)=57.162 E(VDW )=1223.774 E(ELEC)=-18546.173 | | E(HARM)=0.000 E(CDIH)=1.913 E(NCS )=0.000 E(NOE )=43.876 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 18 ------ stepsize= 0.0001 ----------------------- | Etotal =-14593.549 grad(E)=2.462 E(BOND)=461.952 E(ANGL)=195.330 | | E(DIHE)=1970.062 E(IMPR)=58.039 E(VDW )=1223.257 E(ELEC)=-18547.994 | | E(HARM)=0.000 E(CDIH)=1.893 E(NCS )=0.000 E(NOE )=43.912 | | 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= 19 ------ stepsize= 0.0002 ----------------------- | Etotal =-14604.358 grad(E)=1.720 E(BOND)=462.830 E(ANGL)=194.407 | | E(DIHE)=1970.063 E(IMPR)=56.518 E(VDW )=1221.648 E(ELEC)=-18555.711 | | E(HARM)=0.000 E(CDIH)=1.907 E(NCS )=0.000 E(NOE )=43.978 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 20 ------ stepsize= 0.0001 ----------------------- | Etotal =-14605.901 grad(E)=2.294 E(BOND)=464.712 E(ANGL)=194.889 | | E(DIHE)=1970.100 E(IMPR)=57.371 E(VDW )=1220.948 E(ELEC)=-18559.917 | | E(HARM)=0.000 E(CDIH)=1.957 E(NCS )=0.000 E(NOE )=44.039 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 21 ------ stepsize= 0.0003 ----------------------- | Etotal =-14614.644 grad(E)=2.811 E(BOND)=468.245 E(ANGL)=193.481 | | E(DIHE)=1969.786 E(IMPR)=58.192 E(VDW )=1219.393 E(ELEC)=-18569.686 | | E(HARM)=0.000 E(CDIH)=2.004 E(NCS )=0.000 E(NOE )=43.941 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 22 ------ stepsize= -0.0001 ----------------------- | Etotal =-14614.952 grad(E)=2.346 E(BOND)=467.183 E(ANGL)=193.477 | | E(DIHE)=1969.828 E(IMPR)=57.215 E(VDW )=1219.579 E(ELEC)=-18568.168 | | E(HARM)=0.000 E(CDIH)=1.983 E(NCS )=0.000 E(NOE )=43.951 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 23 ------ stepsize= 0.0003 ----------------------- | Etotal =-14618.660 grad(E)=2.955 E(BOND)=471.002 E(ANGL)=192.606 | | E(DIHE)=1969.497 E(IMPR)=58.741 E(VDW )=1218.775 E(ELEC)=-18575.109 | | E(HARM)=0.000 E(CDIH)=2.014 E(NCS )=0.000 E(NOE )=43.814 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 24 ------ stepsize= -0.0001 ----------------------- | Etotal =-14620.642 grad(E)=1.643 E(BOND)=468.806 E(ANGL)=192.491 | | E(DIHE)=1969.604 E(IMPR)=56.152 E(VDW )=1218.994 E(ELEC)=-18572.536 | | E(HARM)=0.000 E(CDIH)=1.987 E(NCS )=0.000 E(NOE )=43.859 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 25 ------ stepsize= 0.0002 ----------------------- | Etotal =-14624.860 grad(E)=1.230 E(BOND)=467.809 E(ANGL)=191.982 | | E(DIHE)=1969.490 E(IMPR)=55.380 E(VDW )=1218.706 E(ELEC)=-18573.952 | | E(HARM)=0.000 E(CDIH)=1.908 E(NCS )=0.000 E(NOE )=43.817 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 26 ------ stepsize= 0.0002 ----------------------- | Etotal =-14626.352 grad(E)=1.839 E(BOND)=467.702 E(ANGL)=191.995 | | E(DIHE)=1969.390 E(IMPR)=55.866 E(VDW )=1218.486 E(ELEC)=-18575.429 | | E(HARM)=0.000 E(CDIH)=1.857 E(NCS )=0.000 E(NOE )=43.781 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 27 ------ stepsize= 0.0003 ----------------------- | Etotal =-14631.766 grad(E)=2.424 E(BOND)=465.959 E(ANGL)=192.267 | | E(DIHE)=1969.480 E(IMPR)=56.275 E(VDW )=1217.820 E(ELEC)=-18579.195 | | E(HARM)=0.000 E(CDIH)=1.928 E(NCS )=0.000 E(NOE )=43.701 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 28 ------ stepsize= 0.0000 ----------------------- | Etotal =-14631.781 grad(E)=2.303 E(BOND)=465.993 E(ANGL)=192.217 | | E(DIHE)=1969.474 E(IMPR)=56.075 E(VDW )=1217.844 E(ELEC)=-18579.010 | | E(HARM)=0.000 E(CDIH)=1.923 E(NCS )=0.000 E(NOE )=43.704 | | 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= 29 ------ stepsize= 0.0002 ----------------------- | Etotal =-14638.042 grad(E)=1.553 E(BOND)=464.923 E(ANGL)=192.500 | | E(DIHE)=1969.347 E(IMPR)=55.271 E(VDW )=1217.502 E(ELEC)=-18583.208 | | E(HARM)=0.000 E(CDIH)=2.042 E(NCS )=0.000 E(NOE )=43.580 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 30 ------ stepsize= 0.0000 ----------------------- | Etotal =-14638.193 grad(E)=1.786 E(BOND)=464.967 E(ANGL)=192.708 | | E(DIHE)=1969.330 E(IMPR)=55.660 E(VDW )=1217.477 E(ELEC)=-18583.967 | | E(HARM)=0.000 E(CDIH)=2.070 E(NCS )=0.000 E(NOE )=43.562 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 31 ------ stepsize= 0.0002 ----------------------- | Etotal =-14643.058 grad(E)=1.146 E(BOND)=464.330 E(ANGL)=191.592 | | E(DIHE)=1969.326 E(IMPR)=55.084 E(VDW )=1217.583 E(ELEC)=-18586.409 | | E(HARM)=0.000 E(CDIH)=2.053 E(NCS )=0.000 E(NOE )=43.382 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 32 ------ stepsize= 0.0001 ----------------------- | Etotal =-14643.415 grad(E)=1.416 E(BOND)=464.542 E(ANGL)=191.416 | | E(DIHE)=1969.337 E(IMPR)=55.519 E(VDW )=1217.664 E(ELEC)=-18587.271 | | E(HARM)=0.000 E(CDIH)=2.055 E(NCS )=0.000 E(NOE )=43.323 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 33 ------ stepsize= 0.0003 ----------------------- | Etotal =-14647.151 grad(E)=1.345 E(BOND)=463.927 E(ANGL)=190.054 | | E(DIHE)=1969.277 E(IMPR)=55.473 E(VDW )=1218.038 E(ELEC)=-18589.058 | | E(HARM)=0.000 E(CDIH)=1.999 E(NCS )=0.000 E(NOE )=43.139 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 34 ------ stepsize= 0.0000 ----------------------- | Etotal =-14647.222 grad(E)=1.542 E(BOND)=463.974 E(ANGL)=189.936 | | E(DIHE)=1969.271 E(IMPR)=55.719 E(VDW )=1218.110 E(ELEC)=-18589.340 | | E(HARM)=0.000 E(CDIH)=1.997 E(NCS )=0.000 E(NOE )=43.111 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 35 ------ stepsize= 0.0003 ----------------------- | Etotal =-14650.248 grad(E)=2.103 E(BOND)=463.498 E(ANGL)=189.061 | | E(DIHE)=1968.940 E(IMPR)=56.574 E(VDW )=1219.016 E(ELEC)=-18592.377 | | E(HARM)=0.000 E(CDIH)=2.060 E(NCS )=0.000 E(NOE )=42.981 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 36 ------ stepsize= 0.0000 ----------------------- | Etotal =-14650.381 grad(E)=1.726 E(BOND)=463.482 E(ANGL)=189.132 | | E(DIHE)=1968.993 E(IMPR)=55.979 E(VDW )=1218.847 E(ELEC)=-18591.862 | | E(HARM)=0.000 E(CDIH)=2.048 E(NCS )=0.000 E(NOE )=43.001 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 37 ------ stepsize= 0.0002 ----------------------- | Etotal =-14654.760 grad(E)=1.162 E(BOND)=462.997 E(ANGL)=188.860 | | E(DIHE)=1968.968 E(IMPR)=55.028 E(VDW )=1219.913 E(ELEC)=-18595.585 | | E(HARM)=0.000 E(CDIH)=2.093 E(NCS )=0.000 E(NOE )=42.967 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 38 ------ stepsize= 0.0001 ----------------------- | Etotal =-14655.528 grad(E)=1.549 E(BOND)=463.304 E(ANGL)=189.094 | | E(DIHE)=1968.972 E(IMPR)=55.263 E(VDW )=1220.662 E(ELEC)=-18597.918 | | E(HARM)=0.000 E(CDIH)=2.140 E(NCS )=0.000 E(NOE )=42.955 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 39 ------ stepsize= 0.0003 ----------------------- | Etotal =-14658.706 grad(E)=2.131 E(BOND)=464.253 E(ANGL)=189.152 | | E(DIHE)=1969.193 E(IMPR)=56.309 E(VDW )=1222.479 E(ELEC)=-18604.969 | | E(HARM)=0.000 E(CDIH)=1.985 E(NCS )=0.000 E(NOE )=42.892 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 40 ------ stepsize= -0.0001 ----------------------- | Etotal =-14658.889 grad(E)=1.703 E(BOND)=463.927 E(ANGL)=189.047 | | E(DIHE)=1969.147 E(IMPR)=55.604 E(VDW )=1222.114 E(ELEC)=-18603.638 | | E(HARM)=0.000 E(CDIH)=2.011 E(NCS )=0.000 E(NOE )=42.902 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 41 ------ stepsize= 0.0002 ----------------------- | Etotal =-14662.753 grad(E)=1.137 E(BOND)=465.341 E(ANGL)=188.907 | | E(DIHE)=1969.063 E(IMPR)=55.003 E(VDW )=1223.838 E(ELEC)=-18609.627 | | E(HARM)=0.000 E(CDIH)=1.924 E(NCS )=0.000 E(NOE )=42.797 | | 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= 42 ------ stepsize= 0.0000 ----------------------- | Etotal =-14662.841 grad(E)=1.303 E(BOND)=465.766 E(ANGL)=188.993 | | E(DIHE)=1969.053 E(IMPR)=55.167 E(VDW )=1224.161 E(ELEC)=-18610.675 | | E(HARM)=0.000 E(CDIH)=1.913 E(NCS )=0.000 E(NOE )=42.781 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 43 ------ stepsize= 0.0002 ----------------------- | Etotal =-14666.084 grad(E)=0.977 E(BOND)=465.834 E(ANGL)=188.185 | | E(DIHE)=1969.050 E(IMPR)=54.808 E(VDW )=1225.427 E(ELEC)=-18614.147 | | E(HARM)=0.000 E(CDIH)=2.100 E(NCS )=0.000 E(NOE )=42.659 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 44 ------ stepsize= 0.0002 ----------------------- | Etotal =-14666.707 grad(E)=1.380 E(BOND)=466.410 E(ANGL)=187.956 | | E(DIHE)=1969.066 E(IMPR)=55.163 E(VDW )=1226.334 E(ELEC)=-18616.469 | | E(HARM)=0.000 E(CDIH)=2.251 E(NCS )=0.000 E(NOE )=42.582 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 45 ------ stepsize= 0.0003 ----------------------- | Etotal =-14668.514 grad(E)=2.357 E(BOND)=467.217 E(ANGL)=187.342 | | E(DIHE)=1969.145 E(IMPR)=56.547 E(VDW )=1228.717 E(ELEC)=-18622.181 | | E(HARM)=0.000 E(CDIH)=2.234 E(NCS )=0.000 E(NOE )=42.465 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 46 ------ stepsize= -0.0001 ----------------------- | Etotal =-14669.231 grad(E)=1.462 E(BOND)=466.659 E(ANGL)=187.396 | | E(DIHE)=1969.109 E(IMPR)=55.216 E(VDW )=1227.855 E(ELEC)=-18620.202 | | E(HARM)=0.000 E(CDIH)=2.234 E(NCS )=0.000 E(NOE )=42.503 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 47 ------ stepsize= 0.0002 ----------------------- | Etotal =-14671.515 grad(E)=1.316 E(BOND)=466.944 E(ANGL)=187.229 | | E(DIHE)=1969.283 E(IMPR)=55.225 E(VDW )=1229.408 E(ELEC)=-18624.142 | | E(HARM)=0.000 E(CDIH)=2.046 E(NCS )=0.000 E(NOE )=42.493 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 48 ------ stepsize= 0.0000 ----------------------- | Etotal =-14671.536 grad(E)=1.196 E(BOND)=466.873 E(ANGL)=187.215 | | E(DIHE)=1969.266 E(IMPR)=55.091 E(VDW )=1229.269 E(ELEC)=-18623.804 | | E(HARM)=0.000 E(CDIH)=2.060 E(NCS )=0.000 E(NOE )=42.493 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 49 ------ stepsize= 0.0002 ----------------------- | Etotal =-14673.857 grad(E)=0.835 E(BOND)=466.881 E(ANGL)=187.080 | | E(DIHE)=1969.240 E(IMPR)=54.666 E(VDW )=1230.233 E(ELEC)=-18626.496 | | E(HARM)=0.000 E(CDIH)=2.014 E(NCS )=0.000 E(NOE )=42.525 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 50 ------ stepsize= 0.0002 ----------------------- | Etotal =-14674.660 grad(E)=1.163 E(BOND)=467.388 E(ANGL)=187.288 | | E(DIHE)=1969.241 E(IMPR)=54.863 E(VDW )=1231.280 E(ELEC)=-18629.256 | | E(HARM)=0.000 E(CDIH)=1.973 E(NCS )=0.000 E(NOE )=42.563 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 51 ------ stepsize= 0.0004 ----------------------- | Etotal =-14678.038 grad(E)=1.033 E(BOND)=466.794 E(ANGL)=186.701 | | E(DIHE)=1969.052 E(IMPR)=54.743 E(VDW )=1233.114 E(ELEC)=-18633.333 | | E(HARM)=0.000 E(CDIH)=2.226 E(NCS )=0.000 E(NOE )=42.665 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 52 ------ stepsize= 0.0001 ----------------------- | Etotal =-14678.107 grad(E)=1.188 E(BOND)=466.879 E(ANGL)=186.720 | | E(DIHE)=1969.026 E(IMPR)=54.871 E(VDW )=1233.437 E(ELEC)=-18634.002 | | E(HARM)=0.000 E(CDIH)=2.279 E(NCS )=0.000 E(NOE )=42.684 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 53 ------ stepsize= 0.0004 ----------------------- | Etotal =-14678.449 grad(E)=2.657 E(BOND)=465.558 E(ANGL)=186.847 | | E(DIHE)=1968.372 E(IMPR)=57.297 E(VDW )=1236.141 E(ELEC)=-18637.432 | | E(HARM)=0.000 E(CDIH)=1.950 E(NCS )=0.000 E(NOE )=42.819 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 54 ------ stepsize= -0.0002 ----------------------- | Etotal =-14679.921 grad(E)=1.279 E(BOND)=465.894 E(ANGL)=186.581 | | E(DIHE)=1968.672 E(IMPR)=55.077 E(VDW )=1234.823 E(ELEC)=-18635.811 | | E(HARM)=0.000 E(CDIH)=2.093 E(NCS )=0.000 E(NOE )=42.750 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 55 ------ stepsize= 0.0002 ----------------------- | Etotal =-14681.839 grad(E)=0.905 E(BOND)=464.892 E(ANGL)=186.890 | | E(DIHE)=1968.333 E(IMPR)=54.778 E(VDW )=1236.305 E(ELEC)=-18637.739 | | E(HARM)=0.000 E(CDIH)=1.870 E(NCS )=0.000 E(NOE )=42.832 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 56 ------ stepsize= 0.0000 ----------------------- | Etotal =-14681.845 grad(E)=0.957 E(BOND)=464.862 E(ANGL)=186.929 | | E(DIHE)=1968.314 E(IMPR)=54.813 E(VDW )=1236.398 E(ELEC)=-18637.856 | | E(HARM)=0.000 E(CDIH)=1.859 E(NCS )=0.000 E(NOE )=42.837 | | 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= 57 ------ stepsize= 0.0002 ----------------------- | Etotal =-14683.329 grad(E)=0.752 E(BOND)=464.647 E(ANGL)=187.015 | | E(DIHE)=1968.166 E(IMPR)=54.713 E(VDW )=1237.170 E(ELEC)=-18639.915 | | E(HARM)=0.000 E(CDIH)=1.968 E(NCS )=0.000 E(NOE )=42.908 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 58 ------ stepsize= 0.0001 ----------------------- | Etotal =-14683.579 grad(E)=1.059 E(BOND)=464.705 E(ANGL)=187.190 | | E(DIHE)=1968.082 E(IMPR)=54.962 E(VDW )=1237.659 E(ELEC)=-18641.175 | | E(HARM)=0.000 E(CDIH)=2.043 E(NCS )=0.000 E(NOE )=42.955 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 59 ------ stepsize= 0.0003 ----------------------- | Etotal =-14685.049 grad(E)=1.222 E(BOND)=465.077 E(ANGL)=187.497 | | E(DIHE)=1967.757 E(IMPR)=55.122 E(VDW )=1238.922 E(ELEC)=-18644.707 | | E(HARM)=0.000 E(CDIH)=2.197 E(NCS )=0.000 E(NOE )=43.086 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 60 ------ stepsize= 0.0000 ----------------------- | Etotal =-14685.084 grad(E)=1.051 E(BOND)=464.984 E(ANGL)=187.423 | | E(DIHE)=1967.799 E(IMPR)=54.958 E(VDW )=1238.750 E(ELEC)=-18644.240 | | E(HARM)=0.000 E(CDIH)=2.175 E(NCS )=0.000 E(NOE )=43.068 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 61 ------ stepsize= 0.0002 ----------------------- | Etotal =-14686.985 grad(E)=0.773 E(BOND)=465.244 E(ANGL)=187.379 | | E(DIHE)=1967.720 E(IMPR)=54.740 E(VDW )=1239.992 E(ELEC)=-18647.230 | | E(HARM)=0.000 E(CDIH)=2.026 E(NCS )=0.000 E(NOE )=43.143 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 62 ------ stepsize= 0.0001 ----------------------- | Etotal =-14687.158 grad(E)=0.999 E(BOND)=465.521 E(ANGL)=187.479 | | E(DIHE)=1967.697 E(IMPR)=54.921 E(VDW )=1240.515 E(ELEC)=-18648.440 | | E(HARM)=0.000 E(CDIH)=1.974 E(NCS )=0.000 E(NOE )=43.176 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 63 ------ stepsize= 0.0003 ----------------------- | Etotal =-14688.859 grad(E)=1.145 E(BOND)=466.049 E(ANGL)=187.261 | | E(DIHE)=1967.583 E(IMPR)=54.992 E(VDW )=1242.493 E(ELEC)=-18652.289 | | E(HARM)=0.000 E(CDIH)=1.851 E(NCS )=0.000 E(NOE )=43.201 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 64 ------ stepsize= 0.0000 ----------------------- | Etotal =-14688.873 grad(E)=1.046 E(BOND)=465.962 E(ANGL)=187.254 | | E(DIHE)=1967.591 E(IMPR)=54.905 E(VDW )=1242.323 E(ELEC)=-18651.967 | | E(HARM)=0.000 E(CDIH)=1.861 E(NCS )=0.000 E(NOE )=43.198 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 65 ------ stepsize= 0.0003 ----------------------- | Etotal =-14689.951 grad(E)=1.449 E(BOND)=466.693 E(ANGL)=186.953 | | E(DIHE)=1967.640 E(IMPR)=55.210 E(VDW )=1244.335 E(ELEC)=-18655.936 | | E(HARM)=0.000 E(CDIH)=1.975 E(NCS )=0.000 E(NOE )=43.180 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 66 ------ stepsize= -0.0001 ----------------------- | Etotal =-14690.124 grad(E)=1.017 E(BOND)=466.400 E(ANGL)=186.982 | | E(DIHE)=1967.624 E(IMPR)=54.827 E(VDW )=1243.779 E(ELEC)=-18654.861 | | E(HARM)=0.000 E(CDIH)=1.941 E(NCS )=0.000 E(NOE )=43.183 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 67 ------ stepsize= 0.0002 ----------------------- | Etotal =-14691.629 grad(E)=0.701 E(BOND)=467.091 E(ANGL)=186.749 | | E(DIHE)=1967.709 E(IMPR)=54.548 E(VDW )=1245.238 E(ELEC)=-18658.158 | | E(HARM)=0.000 E(CDIH)=2.065 E(NCS )=0.000 E(NOE )=43.129 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 68 ------ stepsize= 0.0001 ----------------------- | Etotal =-14691.760 grad(E)=0.889 E(BOND)=467.491 E(ANGL)=186.738 | | E(DIHE)=1967.747 E(IMPR)=54.664 E(VDW )=1245.827 E(ELEC)=-18659.454 | | E(HARM)=0.000 E(CDIH)=2.118 E(NCS )=0.000 E(NOE )=43.110 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 69 ------ stepsize= 0.0003 ----------------------- | Etotal =-14693.313 grad(E)=0.749 E(BOND)=467.842 E(ANGL)=186.765 | | E(DIHE)=1967.977 E(IMPR)=54.635 E(VDW )=1247.496 E(ELEC)=-18663.036 | | E(HARM)=0.000 E(CDIH)=1.990 E(NCS )=0.000 E(NOE )=43.017 | | 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= 70 ------ stepsize= 0.0001 ----------------------- | Etotal =-14693.406 grad(E)=0.943 E(BOND)=468.075 E(ANGL)=186.850 | | E(DIHE)=1968.053 E(IMPR)=54.790 E(VDW )=1248.030 E(ELEC)=-18664.153 | | E(HARM)=0.000 E(CDIH)=1.958 E(NCS )=0.000 E(NOE )=42.990 | | 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= 71 ------ stepsize= 0.0003 ----------------------- | Etotal =-14694.305 grad(E)=1.421 E(BOND)=467.908 E(ANGL)=186.951 | | E(DIHE)=1968.141 E(IMPR)=55.329 E(VDW )=1250.375 E(ELEC)=-18667.795 | | E(HARM)=0.000 E(CDIH)=1.935 E(NCS )=0.000 E(NOE )=42.852 | | 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= 72 ------ stepsize= -0.0001 ----------------------- | Etotal =-14694.539 grad(E)=0.932 E(BOND)=467.867 E(ANGL)=186.858 | | E(DIHE)=1968.110 E(IMPR)=54.822 E(VDW )=1249.631 E(ELEC)=-18666.660 | | E(HARM)=0.000 E(CDIH)=1.940 E(NCS )=0.000 E(NOE )=42.894 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 73 ------ stepsize= 0.0002 ----------------------- | Etotal =-14695.961 grad(E)=0.663 E(BOND)=467.398 E(ANGL)=186.599 | | E(DIHE)=1967.986 E(IMPR)=54.455 E(VDW )=1251.236 E(ELEC)=-18668.485 | | E(HARM)=0.000 E(CDIH)=2.068 E(NCS )=0.000 E(NOE )=42.783 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 74 ------ stepsize= 0.0001 ----------------------- | Etotal =-14696.096 grad(E)=0.854 E(BOND)=467.350 E(ANGL)=186.588 | | E(DIHE)=1967.938 E(IMPR)=54.479 E(VDW )=1251.923 E(ELEC)=-18669.245 | | E(HARM)=0.000 E(CDIH)=2.132 E(NCS )=0.000 E(NOE )=42.739 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 75 ------ stepsize= 0.0003 ----------------------- | Etotal =-14697.153 grad(E)=1.198 E(BOND)=467.331 E(ANGL)=186.441 | | E(DIHE)=1968.068 E(IMPR)=54.723 E(VDW )=1253.831 E(ELEC)=-18672.288 | | E(HARM)=0.000 E(CDIH)=2.116 E(NCS )=0.000 E(NOE )=42.625 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 76 ------ stepsize= -0.0001 ----------------------- | Etotal =-14697.195 grad(E)=0.993 E(BOND)=467.287 E(ANGL)=186.436 | | E(DIHE)=1968.045 E(IMPR)=54.554 E(VDW )=1253.513 E(ELEC)=-18671.791 | | E(HARM)=0.000 E(CDIH)=2.117 E(NCS )=0.000 E(NOE )=42.643 | | 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= 77 ------ stepsize= 0.0002 ----------------------- | Etotal =-14698.263 grad(E)=0.771 E(BOND)=467.546 E(ANGL)=186.551 | | E(DIHE)=1968.106 E(IMPR)=54.598 E(VDW )=1255.234 E(ELEC)=-18674.905 | | E(HARM)=0.000 E(CDIH)=2.036 E(NCS )=0.000 E(NOE )=42.571 | | 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= 78 ------ stepsize= 0.0000 ----------------------- | Etotal =-14698.264 grad(E)=0.750 E(BOND)=467.531 E(ANGL)=186.543 | | E(DIHE)=1968.104 E(IMPR)=54.580 E(VDW )=1255.186 E(ELEC)=-18674.819 | | E(HARM)=0.000 E(CDIH)=2.038 E(NCS )=0.000 E(NOE )=42.573 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 79 ------ stepsize= 0.0002 ----------------------- | Etotal =-14699.183 grad(E)=0.532 E(BOND)=467.318 E(ANGL)=186.594 | | E(DIHE)=1968.096 E(IMPR)=54.552 E(VDW )=1256.241 E(ELEC)=-18676.554 | | E(HARM)=0.000 E(CDIH)=2.017 E(NCS )=0.000 E(NOE )=42.552 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 80 ------ stepsize= 0.0002 ----------------------- | Etotal =-14699.508 grad(E)=0.754 E(BOND)=467.296 E(ANGL)=186.783 | | E(DIHE)=1968.093 E(IMPR)=54.783 E(VDW )=1257.362 E(ELEC)=-18678.362 | | E(HARM)=0.000 E(CDIH)=2.002 E(NCS )=0.000 E(NOE )=42.534 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 81 ------ stepsize= 0.0004 ----------------------- | Etotal =-14700.655 grad(E)=0.843 E(BOND)=467.086 E(ANGL)=186.469 | | E(DIHE)=1968.062 E(IMPR)=55.136 E(VDW )=1259.500 E(ELEC)=-18681.453 | | E(HARM)=0.000 E(CDIH)=2.064 E(NCS )=0.000 E(NOE )=42.482 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 82 ------ stepsize= 0.0000 ----------------------- | Etotal =-14700.662 grad(E)=0.780 E(BOND)=467.077 E(ANGL)=186.475 | | E(DIHE)=1968.063 E(IMPR)=55.066 E(VDW )=1259.342 E(ELEC)=-18681.229 | | E(HARM)=0.000 E(CDIH)=2.059 E(NCS )=0.000 E(NOE )=42.485 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 83 ------ stepsize= 0.0003 ----------------------- | Etotal =-14701.599 grad(E)=1.111 E(BOND)=467.142 E(ANGL)=186.183 | | E(DIHE)=1968.168 E(IMPR)=55.297 E(VDW )=1261.367 E(ELEC)=-18684.214 | | E(HARM)=0.000 E(CDIH)=2.045 E(NCS )=0.000 E(NOE )=42.412 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 84 ------ stepsize= -0.0001 ----------------------- | Etotal =-14701.633 grad(E)=0.926 E(BOND)=467.092 E(ANGL)=186.201 | | E(DIHE)=1968.150 E(IMPR)=55.157 E(VDW )=1261.042 E(ELEC)=-18683.742 | | E(HARM)=0.000 E(CDIH)=2.045 E(NCS )=0.000 E(NOE )=42.423 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 85 ------ stepsize= 0.0002 ----------------------- | Etotal =-14702.563 grad(E)=0.767 E(BOND)=467.482 E(ANGL)=186.358 | | E(DIHE)=1968.177 E(IMPR)=54.953 E(VDW )=1262.835 E(ELEC)=-18686.763 | | E(HARM)=0.000 E(CDIH)=2.030 E(NCS )=0.000 E(NOE )=42.365 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 86 ------ stepsize= 0.0000 ----------------------- | Etotal =-14702.565 grad(E)=0.735 E(BOND)=467.458 E(ANGL)=186.346 | | E(DIHE)=1968.176 E(IMPR)=54.938 E(VDW )=1262.760 E(ELEC)=-18686.639 | | E(HARM)=0.000 E(CDIH)=2.030 E(NCS )=0.000 E(NOE )=42.367 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 87 ------ stepsize= 0.0002 ----------------------- | Etotal =-14703.401 grad(E)=0.541 E(BOND)=467.579 E(ANGL)=186.691 | | E(DIHE)=1968.151 E(IMPR)=54.786 E(VDW )=1263.857 E(ELEC)=-18688.876 | | E(HARM)=0.000 E(CDIH)=2.047 E(NCS )=0.000 E(NOE )=42.366 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 88 ------ stepsize= 0.0001 ----------------------- | Etotal =-14703.579 grad(E)=0.765 E(BOND)=467.797 E(ANGL)=187.031 | | E(DIHE)=1968.137 E(IMPR)=54.851 E(VDW )=1264.661 E(ELEC)=-18690.490 | | E(HARM)=0.000 E(CDIH)=2.068 E(NCS )=0.000 E(NOE )=42.367 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 89 ------ stepsize= 0.0003 ----------------------- | Etotal =-14704.131 grad(E)=1.114 E(BOND)=468.284 E(ANGL)=187.328 | | E(DIHE)=1967.966 E(IMPR)=55.218 E(VDW )=1266.724 E(ELEC)=-18694.186 | | E(HARM)=0.000 E(CDIH)=2.101 E(NCS )=0.000 E(NOE )=42.433 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 90 ------ stepsize= -0.0001 ----------------------- | Etotal =-14704.276 grad(E)=0.728 E(BOND)=468.073 E(ANGL)=187.202 | | E(DIHE)=1968.018 E(IMPR)=54.888 E(VDW )=1266.072 E(ELEC)=-18693.029 | | E(HARM)=0.000 E(CDIH)=2.090 E(NCS )=0.000 E(NOE )=42.411 | | 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= 91 ------ stepsize= 0.0002 ----------------------- | Etotal =-14705.155 grad(E)=0.504 E(BOND)=468.187 E(ANGL)=186.850 | | E(DIHE)=1968.056 E(IMPR)=54.867 E(VDW )=1267.344 E(ELEC)=-18695.005 | | E(HARM)=0.000 E(CDIH)=2.072 E(NCS )=0.000 E(NOE )=42.474 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 92 ------ stepsize= 0.0001 ----------------------- | Etotal =-14705.311 grad(E)=0.682 E(BOND)=468.404 E(ANGL)=186.714 | | E(DIHE)=1968.084 E(IMPR)=54.994 E(VDW )=1268.164 E(ELEC)=-18696.254 | | E(HARM)=0.000 E(CDIH)=2.069 E(NCS )=0.000 E(NOE )=42.515 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 527475 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 93 ------ stepsize= 0.0003 ----------------------- | Etotal =-14706.217 grad(E)=0.879 E(BOND)=468.524 E(ANGL)=186.275 | | E(DIHE)=1968.066 E(IMPR)=55.221 E(VDW )=1269.921 E(ELEC)=-18698.828 | | E(HARM)=0.000 E(CDIH)=2.050 E(NCS )=0.000 E(NOE )=42.554 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 94 ------ stepsize= 0.0000 ----------------------- | Etotal =-14706.217 grad(E)=0.879 E(BOND)=468.523 E(ANGL)=186.275 | | E(DIHE)=1968.066 E(IMPR)=55.220 E(VDW )=1269.920 E(ELEC)=-18698.826 | | E(HARM)=0.000 E(CDIH)=2.050 E(NCS )=0.000 E(NOE )=42.554 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 95 ------ stepsize= 0.0002 ----------------------- | Etotal =-14707.018 grad(E)=0.831 E(BOND)=468.858 E(ANGL)=186.224 | | E(DIHE)=1967.910 E(IMPR)=55.241 E(VDW )=1271.757 E(ELEC)=-18701.618 | | E(HARM)=0.000 E(CDIH)=2.037 E(NCS )=0.000 E(NOE )=42.574 | | 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= 96 ------ stepsize= 0.0000 ----------------------- | Etotal =-14707.029 grad(E)=0.740 E(BOND)=468.804 E(ANGL)=186.215 | | E(DIHE)=1967.926 E(IMPR)=55.182 E(VDW )=1271.564 E(ELEC)=-18701.329 | | E(HARM)=0.000 E(CDIH)=2.038 E(NCS )=0.000 E(NOE )=42.572 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 97 ------ stepsize= 0.0002 ----------------------- | Etotal =-14707.854 grad(E)=0.488 E(BOND)=468.823 E(ANGL)=186.350 | | E(DIHE)=1967.892 E(IMPR)=54.939 E(VDW )=1272.789 E(ELEC)=-18703.254 | | E(HARM)=0.000 E(CDIH)=2.018 E(NCS )=0.000 E(NOE )=42.590 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 98 ------ stepsize= 0.0001 ----------------------- | Etotal =-14708.025 grad(E)=0.649 E(BOND)=468.953 E(ANGL)=186.525 | | E(DIHE)=1967.876 E(IMPR)=54.950 E(VDW )=1273.668 E(ELEC)=-18704.613 | | E(HARM)=0.000 E(CDIH)=2.011 E(NCS )=0.000 E(NOE )=42.605 | | 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= 99 ------ stepsize= 0.0003 ----------------------- | Etotal =-14708.882 grad(E)=0.552 E(BOND)=468.987 E(ANGL)=186.568 | | E(DIHE)=1967.749 E(IMPR)=54.757 E(VDW )=1275.264 E(ELEC)=-18706.863 | | E(HARM)=0.000 E(CDIH)=2.038 E(NCS )=0.000 E(NOE )=42.617 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 100 ------ stepsize= 0.0000 ----------------------- | Etotal =-14708.897 grad(E)=0.626 E(BOND)=469.029 E(ANGL)=186.597 | | E(DIHE)=1967.732 E(IMPR)=54.775 E(VDW )=1275.506 E(ELEC)=-18707.200 | | E(HARM)=0.000 E(CDIH)=2.044 E(NCS )=0.000 E(NOE )=42.619 | | 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= 101 ------ stepsize= 0.0004 ----------------------- | Etotal =-14709.503 grad(E)=0.978 E(BOND)=468.691 E(ANGL)=186.214 | | E(DIHE)=1967.829 E(IMPR)=54.901 E(VDW )=1277.157 E(ELEC)=-18708.940 | | E(HARM)=0.000 E(CDIH)=2.080 E(NCS )=0.000 E(NOE )=42.563 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 102 ------ stepsize= -0.0001 ----------------------- | Etotal =-14709.543 grad(E)=0.773 E(BOND)=468.725 E(ANGL)=186.266 | | E(DIHE)=1967.809 E(IMPR)=54.781 E(VDW )=1276.824 E(ELEC)=-18708.593 | | E(HARM)=0.000 E(CDIH)=2.070 E(NCS )=0.000 E(NOE )=42.574 | | 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= 103 ------ stepsize= 0.0002 ----------------------- | Etotal =-14710.208 grad(E)=0.624 E(BOND)=468.359 E(ANGL)=186.092 | | E(DIHE)=1967.911 E(IMPR)=54.694 E(VDW )=1278.172 E(ELEC)=-18710.027 | | E(HARM)=0.000 E(CDIH)=2.079 E(NCS )=0.000 E(NOE )=42.510 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 104 ------ stepsize= 0.0000 ----------------------- | Etotal =-14710.208 grad(E)=0.642 E(BOND)=468.352 E(ANGL)=186.090 | | E(DIHE)=1967.914 E(IMPR)=54.703 E(VDW )=1278.212 E(ELEC)=-18710.068 | | E(HARM)=0.000 E(CDIH)=2.080 E(NCS )=0.000 E(NOE )=42.509 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 105 ------ stepsize= 0.0002 ----------------------- | Etotal =-14710.879 grad(E)=0.478 E(BOND)=468.176 E(ANGL)=186.146 | | E(DIHE)=1967.870 E(IMPR)=54.738 E(VDW )=1279.237 E(ELEC)=-18711.563 | | E(HARM)=0.000 E(CDIH)=2.055 E(NCS )=0.000 E(NOE )=42.463 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 106 ------ stepsize= 0.0002 ----------------------- | Etotal =-14711.084 grad(E)=0.695 E(BOND)=468.149 E(ANGL)=186.283 | | E(DIHE)=1967.833 E(IMPR)=54.936 E(VDW )=1280.208 E(ELEC)=-18712.959 | | E(HARM)=0.000 E(CDIH)=2.043 E(NCS )=0.000 E(NOE )=42.423 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 107 ------ stepsize= 0.0003 ----------------------- | Etotal =-14711.631 grad(E)=1.008 E(BOND)=468.482 E(ANGL)=186.696 | | E(DIHE)=1967.917 E(IMPR)=54.958 E(VDW )=1282.109 E(ELEC)=-18716.252 | | E(HARM)=0.000 E(CDIH)=2.096 E(NCS )=0.000 E(NOE )=42.362 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 108 ------ stepsize= -0.0001 ----------------------- | Etotal =-14711.721 grad(E)=0.710 E(BOND)=468.351 E(ANGL)=186.553 | | E(DIHE)=1967.893 E(IMPR)=54.794 E(VDW )=1281.586 E(ELEC)=-18715.356 | | E(HARM)=0.000 E(CDIH)=2.080 E(NCS )=0.000 E(NOE )=42.378 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 109 ------ stepsize= 0.0002 ----------------------- | Etotal =-14712.509 grad(E)=0.481 E(BOND)=468.704 E(ANGL)=186.695 | | E(DIHE)=1968.081 E(IMPR)=54.503 E(VDW )=1282.872 E(ELEC)=-18717.842 | | E(HARM)=0.000 E(CDIH)=2.138 E(NCS )=0.000 E(NOE )=42.340 | | 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= 110 ------ stepsize= 0.0001 ----------------------- | Etotal =-14712.557 grad(E)=0.588 E(BOND)=468.876 E(ANGL)=186.780 | | E(DIHE)=1968.141 E(IMPR)=54.493 E(VDW )=1283.279 E(ELEC)=-18718.615 | | E(HARM)=0.000 E(CDIH)=2.161 E(NCS )=0.000 E(NOE )=42.329 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 111 ------ stepsize= 0.0003 ----------------------- | Etotal =-14713.310 grad(E)=0.448 E(BOND)=468.962 E(ANGL)=186.704 | | E(DIHE)=1968.121 E(IMPR)=54.523 E(VDW )=1284.411 E(ELEC)=-18720.406 | | E(HARM)=0.000 E(CDIH)=2.089 E(NCS )=0.000 E(NOE )=42.286 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 112 ------ stepsize= 0.0001 ----------------------- | Etotal =-14713.396 grad(E)=0.595 E(BOND)=469.097 E(ANGL)=186.735 | | E(DIHE)=1968.115 E(IMPR)=54.623 E(VDW )=1284.954 E(ELEC)=-18721.249 | | E(HARM)=0.000 E(CDIH)=2.062 E(NCS )=0.000 E(NOE )=42.267 | | 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= 113 ------ stepsize= 0.0004 ----------------------- | Etotal =-14713.895 grad(E)=1.007 E(BOND)=469.662 E(ANGL)=186.761 | | E(DIHE)=1968.127 E(IMPR)=54.922 E(VDW )=1286.579 E(ELEC)=-18724.296 | | E(HARM)=0.000 E(CDIH)=2.137 E(NCS )=0.000 E(NOE )=42.214 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 114 ------ stepsize= -0.0001 ----------------------- | Etotal =-14713.994 grad(E)=0.699 E(BOND)=469.445 E(ANGL)=186.718 | | E(DIHE)=1968.120 E(IMPR)=54.694 E(VDW )=1286.105 E(ELEC)=-18723.418 | | E(HARM)=0.000 E(CDIH)=2.114 E(NCS )=0.000 E(NOE )=42.228 | | 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= 115 ------ stepsize= 0.0002 ----------------------- | Etotal =-14714.583 grad(E)=0.671 E(BOND)=469.957 E(ANGL)=186.678 | | E(DIHE)=1968.092 E(IMPR)=54.805 E(VDW )=1287.193 E(ELEC)=-18725.710 | | E(HARM)=0.000 E(CDIH)=2.199 E(NCS )=0.000 E(NOE )=42.203 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 116 ------ stepsize= 0.0000 ----------------------- | Etotal =-14714.583 grad(E)=0.662 E(BOND)=469.948 E(ANGL)=186.677 | | E(DIHE)=1968.093 E(IMPR)=54.799 E(VDW )=1287.179 E(ELEC)=-18725.680 | | E(HARM)=0.000 E(CDIH)=2.197 E(NCS )=0.000 E(NOE )=42.204 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 117 ------ stepsize= 0.0002 ----------------------- | Etotal =-14715.237 grad(E)=0.523 E(BOND)=470.343 E(ANGL)=186.593 | | E(DIHE)=1968.192 E(IMPR)=54.807 E(VDW )=1288.046 E(ELEC)=-18727.598 | | E(HARM)=0.000 E(CDIH)=2.195 E(NCS )=0.000 E(NOE )=42.184 | | 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= 118 ------ stepsize= 0.0001 ----------------------- | Etotal =-14715.282 grad(E)=0.660 E(BOND)=470.519 E(ANGL)=186.593 | | E(DIHE)=1968.228 E(IMPR)=54.905 E(VDW )=1288.344 E(ELEC)=-18728.246 | | E(HARM)=0.000 E(CDIH)=2.196 E(NCS )=0.000 E(NOE )=42.179 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 119 ------ stepsize= 0.0003 ----------------------- | Etotal =-14715.884 grad(E)=0.740 E(BOND)=470.507 E(ANGL)=186.599 | | E(DIHE)=1968.372 E(IMPR)=54.887 E(VDW )=1289.532 E(ELEC)=-18730.032 | | E(HARM)=0.000 E(CDIH)=2.106 E(NCS )=0.000 E(NOE )=42.146 | | 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= 120 ------ stepsize= 0.0000 ----------------------- | Etotal =-14715.894 grad(E)=0.654 E(BOND)=470.490 E(ANGL)=186.585 | | E(DIHE)=1968.355 E(IMPR)=54.846 E(VDW )=1289.396 E(ELEC)=-18729.831 | | E(HARM)=0.000 E(CDIH)=2.115 E(NCS )=0.000 E(NOE )=42.149 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 121 ------ stepsize= 0.0002 ----------------------- | Etotal =-14716.492 grad(E)=0.586 E(BOND)=469.865 E(ANGL)=186.739 | | E(DIHE)=1968.346 E(IMPR)=54.654 E(VDW )=1290.431 E(ELEC)=-18730.761 | | E(HARM)=0.000 E(CDIH)=2.106 E(NCS )=0.000 E(NOE )=42.129 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 122 ------ stepsize= 0.0000 ----------------------- | Etotal =-14716.492 grad(E)=0.573 E(BOND)=469.876 E(ANGL)=186.733 | | E(DIHE)=1968.346 E(IMPR)=54.651 E(VDW )=1290.407 E(ELEC)=-18730.739 | | E(HARM)=0.000 E(CDIH)=2.106 E(NCS )=0.000 E(NOE )=42.129 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 123 ------ stepsize= 0.0002 ----------------------- | Etotal =-14717.073 grad(E)=0.446 E(BOND)=469.486 E(ANGL)=186.768 | | E(DIHE)=1968.369 E(IMPR)=54.509 E(VDW )=1291.153 E(ELEC)=-18731.668 | | E(HARM)=0.000 E(CDIH)=2.184 E(NCS )=0.000 E(NOE )=42.126 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 124 ------ stepsize= 0.0001 ----------------------- | Etotal =-14717.136 grad(E)=0.585 E(BOND)=469.374 E(ANGL)=186.829 | | E(DIHE)=1968.382 E(IMPR)=54.520 E(VDW )=1291.499 E(ELEC)=-18732.090 | | E(HARM)=0.000 E(CDIH)=2.225 E(NCS )=0.000 E(NOE )=42.126 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 125 ------ stepsize= 0.0003 ----------------------- | Etotal =-14717.429 grad(E)=1.055 E(BOND)=469.393 E(ANGL)=186.786 | | E(DIHE)=1968.493 E(IMPR)=54.812 E(VDW )=1292.647 E(ELEC)=-18733.905 | | E(HARM)=0.000 E(CDIH)=2.203 E(NCS )=0.000 E(NOE )=42.143 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 126 ------ stepsize= -0.0001 ----------------------- | Etotal =-14717.553 grad(E)=0.651 E(BOND)=469.349 E(ANGL)=186.776 | | E(DIHE)=1968.453 E(IMPR)=54.551 E(VDW )=1292.238 E(ELEC)=-18733.266 | | E(HARM)=0.000 E(CDIH)=2.209 E(NCS )=0.000 E(NOE )=42.136 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 127 ------ stepsize= 0.0002 ----------------------- | Etotal =-14718.099 grad(E)=0.422 E(BOND)=469.464 E(ANGL)=186.679 | | E(DIHE)=1968.442 E(IMPR)=54.535 E(VDW )=1293.088 E(ELEC)=-18734.599 | | E(HARM)=0.000 E(CDIH)=2.145 E(NCS )=0.000 E(NOE )=42.146 | | 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= 128 ------ stepsize= 0.0001 ----------------------- | Etotal =-14718.158 grad(E)=0.528 E(BOND)=469.575 E(ANGL)=186.674 | | E(DIHE)=1968.439 E(IMPR)=54.604 E(VDW )=1293.475 E(ELEC)=-18735.195 | | E(HARM)=0.000 E(CDIH)=2.120 E(NCS )=0.000 E(NOE )=42.151 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 129 ------ stepsize= 0.0002 ----------------------- | Etotal =-14718.703 grad(E)=0.410 E(BOND)=469.154 E(ANGL)=186.654 | | E(DIHE)=1968.506 E(IMPR)=54.462 E(VDW )=1294.300 E(ELEC)=-18736.078 | | E(HARM)=0.000 E(CDIH)=2.144 E(NCS )=0.000 E(NOE )=42.155 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 130 ------ stepsize= 0.0001 ----------------------- | Etotal =-14718.788 grad(E)=0.564 E(BOND)=468.989 E(ANGL)=186.694 | | E(DIHE)=1968.548 E(IMPR)=54.461 E(VDW )=1294.783 E(ELEC)=-18736.587 | | E(HARM)=0.000 E(CDIH)=2.165 E(NCS )=0.000 E(NOE )=42.159 | | 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= 131 ------ stepsize= 0.0003 ----------------------- | Etotal =-14719.171 grad(E)=0.893 E(BOND)=468.844 E(ANGL)=186.600 | | E(DIHE)=1968.503 E(IMPR)=54.545 E(VDW )=1296.097 E(ELEC)=-18738.092 | | E(HARM)=0.000 E(CDIH)=2.173 E(NCS )=0.000 E(NOE )=42.159 | | 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= 132 ------ stepsize= -0.0001 ----------------------- | Etotal =-14719.241 grad(E)=0.624 E(BOND)=468.850 E(ANGL)=186.604 | | E(DIHE)=1968.514 E(IMPR)=54.408 E(VDW )=1295.723 E(ELEC)=-18737.669 | | E(HARM)=0.000 E(CDIH)=2.170 E(NCS )=0.000 E(NOE )=42.158 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 133 ------ stepsize= 0.0002 ----------------------- | Etotal =-14719.725 grad(E)=0.531 E(BOND)=469.213 E(ANGL)=186.470 | | E(DIHE)=1968.447 E(IMPR)=54.476 E(VDW )=1296.647 E(ELEC)=-18739.256 | | E(HARM)=0.000 E(CDIH)=2.130 E(NCS )=0.000 E(NOE )=42.149 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 134 ------ stepsize= 0.0000 ----------------------- | Etotal =-14719.728 grad(E)=0.568 E(BOND)=469.248 E(ANGL)=186.465 | | E(DIHE)=1968.442 E(IMPR)=54.500 E(VDW )=1296.716 E(ELEC)=-18739.374 | | E(HARM)=0.000 E(CDIH)=2.127 E(NCS )=0.000 E(NOE )=42.149 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 135 ------ stepsize= 0.0002 ----------------------- | Etotal =-14720.222 grad(E)=0.456 E(BOND)=469.849 E(ANGL)=186.411 | | E(DIHE)=1968.457 E(IMPR)=54.473 E(VDW )=1297.542 E(ELEC)=-18741.193 | | E(HARM)=0.000 E(CDIH)=2.107 E(NCS )=0.000 E(NOE )=42.131 | | 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= 136 ------ stepsize= 0.0001 ----------------------- | Etotal =-14720.247 grad(E)=0.560 E(BOND)=470.049 E(ANGL)=186.416 | | E(DIHE)=1968.463 E(IMPR)=54.526 E(VDW )=1297.778 E(ELEC)=-18741.708 | | E(HARM)=0.000 E(CDIH)=2.102 E(NCS )=0.000 E(NOE )=42.127 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 137 ------ stepsize= 0.0003 ----------------------- | Etotal =-14720.616 grad(E)=0.692 E(BOND)=470.591 E(ANGL)=186.370 | | E(DIHE)=1968.381 E(IMPR)=54.511 E(VDW )=1298.897 E(ELEC)=-18743.626 | | E(HARM)=0.000 E(CDIH)=2.152 E(NCS )=0.000 E(NOE )=42.108 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 138 ------ stepsize= -0.0001 ----------------------- | Etotal =-14720.642 grad(E)=0.542 E(BOND)=470.458 E(ANGL)=186.367 | | E(DIHE)=1968.397 E(IMPR)=54.452 E(VDW )=1298.667 E(ELEC)=-18743.234 | | E(HARM)=0.000 E(CDIH)=2.140 E(NCS )=0.000 E(NOE )=42.111 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 139 ------ stepsize= 0.0002 ----------------------- | Etotal =-14721.108 grad(E)=0.392 E(BOND)=470.479 E(ANGL)=186.214 | | E(DIHE)=1968.424 E(IMPR)=54.241 E(VDW )=1299.489 E(ELEC)=-18744.247 | | E(HARM)=0.000 E(CDIH)=2.179 E(NCS )=0.000 E(NOE )=42.113 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 140 ------ stepsize= 0.0001 ----------------------- | Etotal =-14721.136 grad(E)=0.483 E(BOND)=470.519 E(ANGL)=186.189 | | E(DIHE)=1968.433 E(IMPR)=54.229 E(VDW )=1299.744 E(ELEC)=-18744.557 | | E(HARM)=0.000 E(CDIH)=2.192 E(NCS )=0.000 E(NOE )=42.115 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 141 ------ stepsize= 0.0003 ----------------------- | Etotal =-14721.647 grad(E)=0.369 E(BOND)=470.582 E(ANGL)=185.954 | | E(DIHE)=1968.458 E(IMPR)=54.210 E(VDW )=1300.523 E(ELEC)=-18745.621 | | E(HARM)=0.000 E(CDIH)=2.113 E(NCS )=0.000 E(NOE )=42.135 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 142 ------ stepsize= 0.0001 ----------------------- | Etotal =-14721.714 grad(E)=0.492 E(BOND)=470.689 E(ANGL)=185.878 | | E(DIHE)=1968.473 E(IMPR)=54.254 E(VDW )=1300.930 E(ELEC)=-18746.167 | | E(HARM)=0.000 E(CDIH)=2.082 E(NCS )=0.000 E(NOE )=42.146 | | 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= 143 ------ stepsize= 0.0004 ----------------------- | Etotal =-14722.215 grad(E)=0.674 E(BOND)=470.680 E(ANGL)=186.213 | | E(DIHE)=1968.551 E(IMPR)=54.175 E(VDW )=1302.124 E(ELEC)=-18748.248 | | E(HARM)=0.000 E(CDIH)=2.087 E(NCS )=0.000 E(NOE )=42.202 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 144 ------ stepsize= 0.0000 ----------------------- | Etotal =-14722.225 grad(E)=0.593 E(BOND)=470.661 E(ANGL)=186.159 | | E(DIHE)=1968.541 E(IMPR)=54.157 E(VDW )=1301.981 E(ELEC)=-18748.003 | | E(HARM)=0.000 E(CDIH)=2.084 E(NCS )=0.000 E(NOE )=42.195 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 145 ------ stepsize= 0.0003 ----------------------- | Etotal =-14722.457 grad(E)=0.854 E(BOND)=470.581 E(ANGL)=186.501 | | E(DIHE)=1968.580 E(IMPR)=54.165 E(VDW )=1303.036 E(ELEC)=-18749.693 | | E(HARM)=0.000 E(CDIH)=2.121 E(NCS )=0.000 E(NOE )=42.252 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 146 ------ stepsize= -0.0001 ----------------------- | Etotal =-14722.555 grad(E)=0.517 E(BOND)=470.578 E(ANGL)=186.360 | | E(DIHE)=1968.565 E(IMPR)=54.040 E(VDW )=1302.661 E(ELEC)=-18749.098 | | E(HARM)=0.000 E(CDIH)=2.106 E(NCS )=0.000 E(NOE )=42.232 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 147 ------ stepsize= 0.0002 ----------------------- | Etotal =-14722.929 grad(E)=0.361 E(BOND)=470.381 E(ANGL)=186.269 | | E(DIHE)=1968.574 E(IMPR)=54.060 E(VDW )=1303.143 E(ELEC)=-18749.710 | | E(HARM)=0.000 E(CDIH)=2.095 E(NCS )=0.000 E(NOE )=42.259 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 148 ------ stepsize= 0.0002 ----------------------- | Etotal =-14723.051 grad(E)=0.489 E(BOND)=470.273 E(ANGL)=186.230 | | E(DIHE)=1968.586 E(IMPR)=54.171 E(VDW )=1303.619 E(ELEC)=-18750.306 | | E(HARM)=0.000 E(CDIH)=2.091 E(NCS )=0.000 E(NOE )=42.286 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 149 ------ stepsize= 0.0003 ----------------------- | Etotal =-14723.464 grad(E)=0.582 E(BOND)=469.988 E(ANGL)=185.854 | | E(DIHE)=1968.731 E(IMPR)=54.281 E(VDW )=1304.396 E(ELEC)=-18751.124 | | E(HARM)=0.000 E(CDIH)=2.088 E(NCS )=0.000 E(NOE )=42.323 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 150 ------ stepsize= 0.0000 ----------------------- | Etotal =-14723.467 grad(E)=0.541 E(BOND)=470.000 E(ANGL)=185.875 | | E(DIHE)=1968.721 E(IMPR)=54.256 E(VDW )=1304.340 E(ELEC)=-18751.067 | | E(HARM)=0.000 E(CDIH)=2.088 E(NCS )=0.000 E(NOE )=42.320 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 151 ------ stepsize= 0.0003 ----------------------- | Etotal =-14723.839 grad(E)=0.531 E(BOND)=469.914 E(ANGL)=185.756 | | E(DIHE)=1968.725 E(IMPR)=54.152 E(VDW )=1305.103 E(ELEC)=-18751.928 | | E(HARM)=0.000 E(CDIH)=2.107 E(NCS )=0.000 E(NOE )=42.333 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 152 ------ stepsize= 0.0000 ----------------------- | Etotal =-14723.843 grad(E)=0.479 E(BOND)=469.912 E(ANGL)=185.761 | | E(DIHE)=1968.724 E(IMPR)=54.140 E(VDW )=1305.029 E(ELEC)=-18751.845 | | E(HARM)=0.000 E(CDIH)=2.104 E(NCS )=0.000 E(NOE )=42.332 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 153 ------ stepsize= 0.0002 ----------------------- | Etotal =-14724.242 grad(E)=0.359 E(BOND)=469.866 E(ANGL)=186.021 | | E(DIHE)=1968.610 E(IMPR)=54.064 E(VDW )=1305.611 E(ELEC)=-18752.854 | | E(HARM)=0.000 E(CDIH)=2.114 E(NCS )=0.000 E(NOE )=42.326 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 154 ------ stepsize= 0.0001 ----------------------- | Etotal =-14724.288 grad(E)=0.473 E(BOND)=469.887 E(ANGL)=186.171 | | E(DIHE)=1968.557 E(IMPR)=54.094 E(VDW )=1305.892 E(ELEC)=-18753.334 | | E(HARM)=0.000 E(CDIH)=2.121 E(NCS )=0.000 E(NOE )=42.324 | | 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= 155 ------ stepsize= 0.0003 ----------------------- | Etotal =-14724.708 grad(E)=0.522 E(BOND)=470.107 E(ANGL)=186.535 | | E(DIHE)=1968.577 E(IMPR)=54.102 E(VDW )=1306.769 E(ELEC)=-18755.192 | | E(HARM)=0.000 E(CDIH)=2.095 E(NCS )=0.000 E(NOE )=42.298 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 156 ------ stepsize= 0.0000 ----------------------- | Etotal =-14724.709 grad(E)=0.513 E(BOND)=470.101 E(ANGL)=186.527 | | E(DIHE)=1968.576 E(IMPR)=54.098 E(VDW )=1306.753 E(ELEC)=-18755.158 | | E(HARM)=0.000 E(CDIH)=2.095 E(NCS )=0.000 E(NOE )=42.299 | | 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= 157 ------ stepsize= 0.0003 ----------------------- | Etotal =-14724.921 grad(E)=0.798 E(BOND)=470.449 E(ANGL)=186.571 | | E(DIHE)=1968.624 E(IMPR)=54.306 E(VDW )=1307.547 E(ELEC)=-18756.748 | | E(HARM)=0.000 E(CDIH)=2.076 E(NCS )=0.000 E(NOE )=42.255 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 158 ------ stepsize= -0.0001 ----------------------- | Etotal =-14724.990 grad(E)=0.513 E(BOND)=470.310 E(ANGL)=186.541 | | E(DIHE)=1968.607 E(IMPR)=54.142 E(VDW )=1307.282 E(ELEC)=-18756.223 | | E(HARM)=0.000 E(CDIH)=2.082 E(NCS )=0.000 E(NOE )=42.269 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 159 ------ stepsize= 0.0002 ----------------------- | Etotal =-14725.355 grad(E)=0.345 E(BOND)=470.491 E(ANGL)=186.342 | | E(DIHE)=1968.602 E(IMPR)=54.170 E(VDW )=1307.768 E(ELEC)=-18757.038 | | E(HARM)=0.000 E(CDIH)=2.080 E(NCS )=0.000 E(NOE )=42.229 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 160 ------ stepsize= 0.0001 ----------------------- | Etotal =-14725.391 grad(E)=0.433 E(BOND)=470.607 E(ANGL)=186.281 | | E(DIHE)=1968.602 E(IMPR)=54.231 E(VDW )=1307.978 E(ELEC)=-18757.384 | | E(HARM)=0.000 E(CDIH)=2.081 E(NCS )=0.000 E(NOE )=42.213 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 161 ------ stepsize= 0.0003 ----------------------- | Etotal =-14725.744 grad(E)=0.397 E(BOND)=470.684 E(ANGL)=186.281 | | E(DIHE)=1968.511 E(IMPR)=54.219 E(VDW )=1308.486 E(ELEC)=-18758.171 | | E(HARM)=0.000 E(CDIH)=2.075 E(NCS )=0.000 E(NOE )=42.172 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 162 ------ stepsize= 0.0001 ----------------------- | Etotal =-14725.766 grad(E)=0.500 E(BOND)=470.735 E(ANGL)=186.299 | | E(DIHE)=1968.483 E(IMPR)=54.255 E(VDW )=1308.649 E(ELEC)=-18758.419 | | E(HARM)=0.000 E(CDIH)=2.074 E(NCS )=0.000 E(NOE )=42.159 | | 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= 163 ------ stepsize= 0.0003 ----------------------- | Etotal =-14725.988 grad(E)=0.613 E(BOND)=471.105 E(ANGL)=186.514 | | E(DIHE)=1968.502 E(IMPR)=54.202 E(VDW )=1309.309 E(ELEC)=-18759.813 | | E(HARM)=0.000 E(CDIH)=2.089 E(NCS )=0.000 E(NOE )=42.105 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 164 ------ stepsize= -0.0001 ----------------------- | Etotal =-14726.032 grad(E)=0.422 E(BOND)=470.978 E(ANGL)=186.436 | | E(DIHE)=1968.496 E(IMPR)=54.149 E(VDW )=1309.116 E(ELEC)=-18759.411 | | E(HARM)=0.000 E(CDIH)=2.084 E(NCS )=0.000 E(NOE )=42.121 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 165 ------ stepsize= 0.0002 ----------------------- | Etotal =-14726.326 grad(E)=0.305 E(BOND)=471.051 E(ANGL)=186.486 | | E(DIHE)=1968.531 E(IMPR)=54.073 E(VDW )=1309.374 E(ELEC)=-18760.036 | | E(HARM)=0.000 E(CDIH)=2.094 E(NCS )=0.000 E(NOE )=42.100 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 166 ------ stepsize= 0.0002 ----------------------- | Etotal =-14726.429 grad(E)=0.427 E(BOND)=471.205 E(ANGL)=186.581 | | E(DIHE)=1968.568 E(IMPR)=54.061 E(VDW )=1309.644 E(ELEC)=-18760.678 | | E(HARM)=0.000 E(CDIH)=2.109 E(NCS )=0.000 E(NOE )=42.080 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 167 ------ stepsize= 0.0004 ----------------------- | Etotal =-14726.727 grad(E)=0.674 E(BOND)=470.769 E(ANGL)=186.473 | | E(DIHE)=1968.648 E(IMPR)=54.093 E(VDW )=1310.134 E(ELEC)=-18760.992 | | E(HARM)=0.000 E(CDIH)=2.104 E(NCS )=0.000 E(NOE )=42.043 | | 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= 168 ------ stepsize= -0.0001 ----------------------- | Etotal =-14726.747 grad(E)=0.537 E(BOND)=470.838 E(ANGL)=186.482 | | E(DIHE)=1968.632 E(IMPR)=54.041 E(VDW )=1310.036 E(ELEC)=-18760.931 | | E(HARM)=0.000 E(CDIH)=2.105 E(NCS )=0.000 E(NOE )=42.050 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 169 ------ stepsize= 0.0002 ----------------------- | Etotal =-14727.028 grad(E)=0.504 E(BOND)=470.395 E(ANGL)=186.415 | | E(DIHE)=1968.699 E(IMPR)=53.969 E(VDW )=1310.361 E(ELEC)=-18761.002 | | E(HARM)=0.000 E(CDIH)=2.105 E(NCS )=0.000 E(NOE )=42.031 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 170 ------ stepsize= 0.0000 ----------------------- | Etotal =-14727.032 grad(E)=0.451 E(BOND)=470.434 E(ANGL)=186.418 | | E(DIHE)=1968.691 E(IMPR)=53.956 E(VDW )=1310.327 E(ELEC)=-18760.995 | | E(HARM)=0.000 E(CDIH)=2.105 E(NCS )=0.000 E(NOE )=42.032 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 171 ------ stepsize= 0.0002 ----------------------- | Etotal =-14727.322 grad(E)=0.314 E(BOND)=470.282 E(ANGL)=186.447 | | E(DIHE)=1968.635 E(IMPR)=53.900 E(VDW )=1310.459 E(ELEC)=-18761.195 | | E(HARM)=0.000 E(CDIH)=2.115 E(NCS )=0.000 E(NOE )=42.034 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 172 ------ stepsize= 0.0002 ----------------------- | Etotal =-14727.402 grad(E)=0.416 E(BOND)=470.202 E(ANGL)=186.503 | | E(DIHE)=1968.588 E(IMPR)=53.931 E(VDW )=1310.578 E(ELEC)=-18761.366 | | E(HARM)=0.000 E(CDIH)=2.125 E(NCS )=0.000 E(NOE )=42.036 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 173 ------ stepsize= 0.0003 ----------------------- | Etotal =-14727.750 grad(E)=0.382 E(BOND)=470.418 E(ANGL)=186.678 | | E(DIHE)=1968.578 E(IMPR)=53.898 E(VDW )=1310.585 E(ELEC)=-18762.111 | | E(HARM)=0.000 E(CDIH)=2.140 E(NCS )=0.000 E(NOE )=42.064 | | 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= 174 ------ stepsize= 0.0000 ----------------------- | Etotal =-14727.755 grad(E)=0.425 E(BOND)=470.459 E(ANGL)=186.710 | | E(DIHE)=1968.577 E(IMPR)=53.910 E(VDW )=1310.586 E(ELEC)=-18762.207 | | E(HARM)=0.000 E(CDIH)=2.143 E(NCS )=0.000 E(NOE )=42.068 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 175 ------ stepsize= 0.0004 ----------------------- | Etotal =-14728.007 grad(E)=0.615 E(BOND)=470.603 E(ANGL)=186.924 | | E(DIHE)=1968.630 E(IMPR)=53.985 E(VDW )=1310.490 E(ELEC)=-18762.860 | | E(HARM)=0.000 E(CDIH)=2.133 E(NCS )=0.000 E(NOE )=42.087 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 176 ------ stepsize= -0.0001 ----------------------- | Etotal =-14728.029 grad(E)=0.475 E(BOND)=470.553 E(ANGL)=186.866 | | E(DIHE)=1968.618 E(IMPR)=53.923 E(VDW )=1310.510 E(ELEC)=-18762.716 | | E(HARM)=0.000 E(CDIH)=2.135 E(NCS )=0.000 E(NOE )=42.083 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 177 ------ stepsize= 0.0002 ----------------------- | Etotal =-14728.303 grad(E)=0.403 E(BOND)=470.538 E(ANGL)=186.955 | | E(DIHE)=1968.575 E(IMPR)=53.878 E(VDW )=1310.422 E(ELEC)=-18762.891 | | E(HARM)=0.000 E(CDIH)=2.137 E(NCS )=0.000 E(NOE )=42.084 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 178 ------ stepsize= 0.0000 ----------------------- | Etotal =-14728.303 grad(E)=0.400 E(BOND)=470.537 E(ANGL)=186.954 | | E(DIHE)=1968.576 E(IMPR)=53.877 E(VDW )=1310.422 E(ELEC)=-18762.890 | | E(HARM)=0.000 E(CDIH)=2.137 E(NCS )=0.000 E(NOE )=42.084 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 179 ------ stepsize= 0.0002 ----------------------- | Etotal =-14728.542 grad(E)=0.362 E(BOND)=470.568 E(ANGL)=186.831 | | E(DIHE)=1968.507 E(IMPR)=53.862 E(VDW )=1310.334 E(ELEC)=-18762.881 | | E(HARM)=0.000 E(CDIH)=2.154 E(NCS )=0.000 E(NOE )=42.083 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 180 ------ stepsize= 0.0001 ----------------------- | Etotal =-14728.563 grad(E)=0.472 E(BOND)=470.599 E(ANGL)=186.793 | | E(DIHE)=1968.480 E(IMPR)=53.897 E(VDW )=1310.300 E(ELEC)=-18762.877 | | E(HARM)=0.000 E(CDIH)=2.162 E(NCS )=0.000 E(NOE )=42.082 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 181 ------ stepsize= 0.0002 ----------------------- | Etotal =-14728.808 grad(E)=0.443 E(BOND)=470.861 E(ANGL)=186.664 | | E(DIHE)=1968.472 E(IMPR)=53.860 E(VDW )=1310.090 E(ELEC)=-18763.039 | | E(HARM)=0.000 E(CDIH)=2.178 E(NCS )=0.000 E(NOE )=42.105 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 182 ------ stepsize= 0.0000 ----------------------- | Etotal =-14728.809 grad(E)=0.417 E(BOND)=470.843 E(ANGL)=186.669 | | E(DIHE)=1968.472 E(IMPR)=53.852 E(VDW )=1310.102 E(ELEC)=-18763.030 | | E(HARM)=0.000 E(CDIH)=2.177 E(NCS )=0.000 E(NOE )=42.104 | | 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= 183 ------ stepsize= 0.0002 ----------------------- | Etotal =-14729.077 grad(E)=0.296 E(BOND)=471.107 E(ANGL)=186.585 | | E(DIHE)=1968.435 E(IMPR)=53.931 E(VDW )=1309.919 E(ELEC)=-18763.370 | | E(HARM)=0.000 E(CDIH)=2.163 E(NCS )=0.000 E(NOE )=42.153 | | 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= 184 ------ stepsize= 0.0001 ----------------------- | Etotal =-14729.140 grad(E)=0.393 E(BOND)=471.355 E(ANGL)=186.549 | | E(DIHE)=1968.408 E(IMPR)=54.052 E(VDW )=1309.781 E(ELEC)=-18763.630 | | E(HARM)=0.000 E(CDIH)=2.154 E(NCS )=0.000 E(NOE )=42.191 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 185 ------ stepsize= 0.0003 ----------------------- | Etotal =-14729.437 grad(E)=0.387 E(BOND)=471.341 E(ANGL)=186.426 | | E(DIHE)=1968.368 E(IMPR)=54.091 E(VDW )=1309.560 E(ELEC)=-18763.671 | | E(HARM)=0.000 E(CDIH)=2.162 E(NCS )=0.000 E(NOE )=42.286 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 186 ------ stepsize= 0.0000 ----------------------- | Etotal =-14729.437 grad(E)=0.388 E(BOND)=471.341 E(ANGL)=186.426 | | E(DIHE)=1968.368 E(IMPR)=54.092 E(VDW )=1309.559 E(ELEC)=-18763.672 | | E(HARM)=0.000 E(CDIH)=2.162 E(NCS )=0.000 E(NOE )=42.286 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 187 ------ stepsize= 0.0003 ----------------------- | Etotal =-14729.708 grad(E)=0.467 E(BOND)=470.982 E(ANGL)=186.100 | | E(DIHE)=1968.406 E(IMPR)=54.107 E(VDW )=1309.260 E(ELEC)=-18763.116 | | E(HARM)=0.000 E(CDIH)=2.193 E(NCS )=0.000 E(NOE )=42.359 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 188 ------ stepsize= 0.0000 ----------------------- | Etotal =-14729.709 grad(E)=0.447 E(BOND)=470.994 E(ANGL)=186.113 | | E(DIHE)=1968.404 E(IMPR)=54.101 E(VDW )=1309.273 E(ELEC)=-18763.141 | | E(HARM)=0.000 E(CDIH)=2.191 E(NCS )=0.000 E(NOE )=42.356 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 189 ------ stepsize= 0.0002 ----------------------- | Etotal =-14729.867 grad(E)=0.583 E(BOND)=470.744 E(ANGL)=185.869 | | E(DIHE)=1968.445 E(IMPR)=54.164 E(VDW )=1308.901 E(ELEC)=-18762.603 | | E(HARM)=0.000 E(CDIH)=2.202 E(NCS )=0.000 E(NOE )=42.410 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 190 ------ stepsize= -0.0001 ----------------------- | Etotal =-14729.901 grad(E)=0.398 E(BOND)=470.805 E(ANGL)=185.932 | | E(DIHE)=1968.433 E(IMPR)=54.089 E(VDW )=1309.009 E(ELEC)=-18762.762 | | E(HARM)=0.000 E(CDIH)=2.199 E(NCS )=0.000 E(NOE )=42.394 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 191 ------ stepsize= 0.0002 ----------------------- | Etotal =-14730.129 grad(E)=0.283 E(BOND)=470.696 E(ANGL)=185.885 | | E(DIHE)=1968.446 E(IMPR)=54.019 E(VDW )=1308.772 E(ELEC)=-18762.551 | | E(HARM)=0.000 E(CDIH)=2.191 E(NCS )=0.000 E(NOE )=42.414 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 192 ------ stepsize= 0.0002 ----------------------- | Etotal =-14730.197 grad(E)=0.385 E(BOND)=470.644 E(ANGL)=185.871 | | E(DIHE)=1968.459 E(IMPR)=54.009 E(VDW )=1308.556 E(ELEC)=-18762.355 | | E(HARM)=0.000 E(CDIH)=2.186 E(NCS )=0.000 E(NOE )=42.433 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 193 ------ stepsize= 0.0003 ----------------------- | Etotal =-14730.392 grad(E)=0.549 E(BOND)=470.474 E(ANGL)=185.935 | | E(DIHE)=1968.511 E(IMPR)=54.003 E(VDW )=1308.115 E(ELEC)=-18762.096 | | E(HARM)=0.000 E(CDIH)=2.212 E(NCS )=0.000 E(NOE )=42.454 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 194 ------ stepsize= -0.0001 ----------------------- | Etotal =-14730.407 grad(E)=0.433 E(BOND)=470.498 E(ANGL)=185.915 | | E(DIHE)=1968.500 E(IMPR)=53.970 E(VDW )=1308.206 E(ELEC)=-18762.151 | | E(HARM)=0.000 E(CDIH)=2.206 E(NCS )=0.000 E(NOE )=42.449 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 195 ------ stepsize= 0.0002 ----------------------- | Etotal =-14730.655 grad(E)=0.315 E(BOND)=470.295 E(ANGL)=185.919 | | E(DIHE)=1968.563 E(IMPR)=53.997 E(VDW )=1307.850 E(ELEC)=-18761.977 | | E(HARM)=0.000 E(CDIH)=2.231 E(NCS )=0.000 E(NOE )=42.466 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 196 ------ stepsize= 0.0000 ----------------------- | Etotal =-14730.664 grad(E)=0.370 E(BOND)=470.262 E(ANGL)=185.929 | | E(DIHE)=1968.577 E(IMPR)=54.027 E(VDW )=1307.771 E(ELEC)=-18761.937 | | E(HARM)=0.000 E(CDIH)=2.237 E(NCS )=0.000 E(NOE )=42.470 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 197 ------ stepsize= 0.0002 ----------------------- | Etotal =-14730.903 grad(E)=0.343 E(BOND)=470.141 E(ANGL)=185.785 | | E(DIHE)=1968.606 E(IMPR)=54.138 E(VDW )=1307.429 E(ELEC)=-18761.711 | | E(HARM)=0.000 E(CDIH)=2.220 E(NCS )=0.000 E(NOE )=42.489 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 198 ------ stepsize= 0.0001 ----------------------- | Etotal =-14730.929 grad(E)=0.461 E(BOND)=470.109 E(ANGL)=185.735 | | E(DIHE)=1968.620 E(IMPR)=54.227 E(VDW )=1307.275 E(ELEC)=-18761.608 | | E(HARM)=0.000 E(CDIH)=2.214 E(NCS )=0.000 E(NOE )=42.499 | | 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= 199 ------ stepsize= 0.0002 ----------------------- | Etotal =-14731.073 grad(E)=0.560 E(BOND)=470.195 E(ANGL)=185.618 | | E(DIHE)=1968.595 E(IMPR)=54.412 E(VDW )=1306.807 E(ELEC)=-18761.428 | | E(HARM)=0.000 E(CDIH)=2.205 E(NCS )=0.000 E(NOE )=42.521 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 200 ------ stepsize= -0.0001 ----------------------- | Etotal =-14731.111 grad(E)=0.373 E(BOND)=470.154 E(ANGL)=185.644 | | E(DIHE)=1968.603 E(IMPR)=54.300 E(VDW )=1306.952 E(ELEC)=-18761.485 | | E(HARM)=0.000 E(CDIH)=2.208 E(NCS )=0.000 E(NOE )=42.514 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum X-PLOR> X-PLOR> {*==========================================================================*} X-PLOR> {*======================= CHECK RESTRAINT VIOLATIONS =======================*} X-PLOR> {*==========================================================================*} X-PLOR> X-PLOR> print threshold=$accept.noe noe NOEPRI: RMS diff. = 0.022, #(violat.> 0.5)= 0 of 1732 NOEs NOEPRI: RMS diff. class NIL = 0.022, #(viol.> 0.5)= 0 of 1732 NOEs X-PLOR> evaluate ($v_noe = $violations) EVALUATE: symbol $V_NOE set to 0.000000E+00 (real) X-PLOR> print threshold=0.5 noe NOEPRI: RMS diff. = 0.022, #(violat.> 0.5)= 0 of 1732 NOEs NOEPRI: RMS diff. class NIL = 0.022, #(viol.> 0.5)= 0 of 1732 NOEs X-PLOR> evaluate ($v_noe_0.5 = $violations) EVALUATE: symbol $V_NOE_0.5 set to 0.000000E+00 (real) X-PLOR> print threshold=0.4 noe NOEPRI: RMS diff. = 0.022, #(violat.> 0.4)= 0 of 1732 NOEs NOEPRI: RMS diff. class NIL = 0.022, #(viol.> 0.4)= 0 of 1732 NOEs X-PLOR> evaluate ($v_noe_0.4 = $violations) EVALUATE: symbol $V_NOE_0.4 set to 0.000000E+00 (real) X-PLOR> print threshold=0.3 noe NOEPRI: RMS diff. = 0.022, #(violat.> 0.3)= 0 of 1732 NOEs NOEPRI: RMS diff. class NIL = 0.022, #(viol.> 0.3)= 0 of 1732 NOEs X-PLOR> evaluate ($v_noe_0.3 = $violations) EVALUATE: symbol $V_NOE_0.3 set to 0.000000E+00 (real) X-PLOR> print threshold=0.2 noe ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +++++++++++++++++++++++++++++++ CLASS NIL +++++++++++++++++++++++++++++++++++ for this class: SCALe= 50.000 AVERage=sum POTEntial=soft-square SQCOnstant= 1.000 SQEXponent= 2 SQOFfsets(+/-)= 0.000 0.000 SOEXponent= 1 RSWItch= 1.000 ASYMptote= 2.000 ========== spectrum 1 restraint 145 ========== set-i-atoms 73 VAL HA set-j-atoms 74 ARG HN R= 3.332 NOE= 0.00 (- 0.00/+ 3.11) Delta= -0.222 E(NOE)= 2.471 ========== spectrum 1 restraint 178 ========== set-i-atoms 52 ASP HB2 set-j-atoms 53 GLY HN R= 3.445 NOE= 0.00 (- 0.00/+ 3.24) Delta= -0.205 E(NOE)= 2.091 ========== spectrum 1 restraint 216 ========== set-i-atoms 3 GLU HA set-j-atoms 3 GLU HG2 R= 3.535 NOE= 0.00 (- 0.00/+ 3.33) Delta= -0.205 E(NOE)= 2.092 ========== spectrum 1 restraint 824 ========== set-i-atoms 61 LEU HA set-j-atoms 62 THR HN R= 3.222 NOE= 0.00 (- 0.00/+ 2.96) Delta= -0.262 E(NOE)= 3.435 ========== spectrum 1 restraint 1076 ========== set-i-atoms 60 GLU HN set-j-atoms 62 THR HG21 62 THR HG22 62 THR HG23 R= 6.749 NOE= 0.00 (- 0.00/+ 6.53) Delta= -0.219 E(NOE)= 2.393 NOEPRI: RMS diff. = 0.022, #(violat.> 0.2)= 5 of 1732 NOEs NOEPRI: RMS diff. class NIL = 0.022, #(viol.> 0.2)= 5 of 1732 NOEs X-PLOR> evaluate ($v_noe_0.2 = $violations) EVALUATE: symbol $V_NOE_0.2 set to 5.00000 (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 13 ========== set-i-atoms 85 THR HB set-j-atoms 86 GLY HN R= 4.035 NOE= 0.00 (- 0.00/+ 3.92) Delta= -0.115 E(NOE)= 0.660 ========== spectrum 1 restraint 20 ========== set-i-atoms 7 LEU HN set-j-atoms 7 LEU HB1 R= 3.658 NOE= 0.00 (- 0.00/+ 3.55) Delta= -0.108 E(NOE)= 0.580 ========== spectrum 1 restraint 24 ========== set-i-atoms 11 THR HB set-j-atoms 12 ASN HN R= 3.092 NOE= 0.00 (- 0.00/+ 2.90) Delta= -0.192 E(NOE)= 1.844 ========== spectrum 1 restraint 25 ========== set-i-atoms 12 ASN HN set-j-atoms 12 ASN HB2 R= 3.622 NOE= 0.00 (- 0.00/+ 3.52) Delta= -0.102 E(NOE)= 0.524 ========== spectrum 1 restraint 57 ========== set-i-atoms 28 LEU HB2 set-j-atoms 29 ASN HN R= 3.691 NOE= 0.00 (- 0.00/+ 3.55) Delta= -0.141 E(NOE)= 0.999 ========== spectrum 1 restraint 80 ========== set-i-atoms 39 VAL HA set-j-atoms 41 THR HN R= 4.304 NOE= 0.00 (- 0.00/+ 4.17) Delta= -0.134 E(NOE)= 0.893 ========== spectrum 1 restraint 91 ========== set-i-atoms 45 SER HN set-j-atoms 45 SER HB1 R= 3.423 NOE= 0.00 (- 0.00/+ 3.27) Delta= -0.153 E(NOE)= 1.163 ========== spectrum 1 restraint 134 ========== set-i-atoms 27 SER HA set-j-atoms 64 GLY HA1 R= 4.687 NOE= 0.00 (- 0.00/+ 4.57) Delta= -0.117 E(NOE)= 0.681 ========== spectrum 1 restraint 145 ========== set-i-atoms 73 VAL HA set-j-atoms 74 ARG HN R= 3.332 NOE= 0.00 (- 0.00/+ 3.11) Delta= -0.222 E(NOE)= 2.471 ========== spectrum 1 restraint 178 ========== set-i-atoms 52 ASP HB2 set-j-atoms 53 GLY HN R= 3.445 NOE= 0.00 (- 0.00/+ 3.24) Delta= -0.205 E(NOE)= 2.091 ========== spectrum 1 restraint 182 ========== set-i-atoms 70 ASP HB2 set-j-atoms 71 LEU HN R= 3.761 NOE= 0.00 (- 0.00/+ 3.64) Delta= -0.121 E(NOE)= 0.735 ========== spectrum 1 restraint 189 ========== set-i-atoms 31 LEU HA set-j-atoms 34 LYS HB1 R= 3.652 NOE= 0.00 (- 0.00/+ 3.52) Delta= -0.132 E(NOE)= 0.877 ========== spectrum 1 restraint 216 ========== set-i-atoms 3 GLU HA set-j-atoms 3 GLU HG2 R= 3.535 NOE= 0.00 (- 0.00/+ 3.33) Delta= -0.205 E(NOE)= 2.092 ========== spectrum 1 restraint 262 ========== set-i-atoms 20 LYS HA set-j-atoms 20 LYS HD1 R= 4.526 NOE= 0.00 (- 0.00/+ 4.42) Delta= -0.106 E(NOE)= 0.558 ========== spectrum 1 restraint 310 ========== set-i-atoms 33 LYS HN set-j-atoms 33 LYS HD2 R= 5.571 NOE= 0.00 (- 0.00/+ 5.38) Delta= -0.191 E(NOE)= 1.832 ========== spectrum 1 restraint 682 ========== set-i-atoms 3 GLU HN set-j-atoms 4 VAL HA R= 4.877 NOE= 0.00 (- 0.00/+ 4.76) Delta= -0.117 E(NOE)= 0.689 ========== spectrum 1 restraint 712 ========== set-i-atoms 36 GLU HN set-j-atoms 36 GLU HB1 R= 3.469 NOE= 0.00 (- 0.00/+ 3.36) Delta= -0.109 E(NOE)= 0.591 ========== spectrum 1 restraint 763 ========== set-i-atoms 34 LYS HN set-j-atoms 34 LYS HB1 R= 3.163 NOE= 0.00 (- 0.00/+ 3.02) Delta= -0.143 E(NOE)= 1.023 ========== spectrum 1 restraint 824 ========== set-i-atoms 61 LEU HA set-j-atoms 62 THR HN R= 3.222 NOE= 0.00 (- 0.00/+ 2.96) Delta= -0.262 E(NOE)= 3.435 ========== spectrum 1 restraint 833 ========== set-i-atoms 63 ASP HB2 set-j-atoms 64 GLY HN R= 4.196 NOE= 0.00 (- 0.00/+ 4.07) Delta= -0.126 E(NOE)= 0.796 ========== spectrum 1 restraint 882 ========== set-i-atoms 67 SER HN set-j-atoms 69 LYS HN R= 4.645 NOE= 0.00 (- 0.00/+ 4.51) Delta= -0.135 E(NOE)= 0.918 ========== spectrum 1 restraint 1025 ========== set-i-atoms 88 ASN HN set-j-atoms 88 ASN HD22 R= 5.612 NOE= 0.00 (- 0.00/+ 5.50) Delta= -0.112 E(NOE)= 0.630 ========== spectrum 1 restraint 1076 ========== set-i-atoms 60 GLU HN set-j-atoms 62 THR HG21 62 THR HG22 62 THR HG23 R= 6.749 NOE= 0.00 (- 0.00/+ 6.53) Delta= -0.219 E(NOE)= 2.393 ========== spectrum 1 restraint 1085 ========== set-i-atoms 10 THR HG21 10 THR HG22 10 THR HG23 set-j-atoms 12 ASN HN R= 6.674 NOE= 0.00 (- 0.00/+ 6.53) Delta= -0.144 E(NOE)= 1.035 ========== spectrum 1 restraint 1166 ========== set-i-atoms 49 GLN HA set-j-atoms 80 HIS HD2 R= 5.109 NOE= 0.00 (- 0.00/+ 4.94) Delta= -0.169 E(NOE)= 1.421 ========== spectrum 1 restraint 1721 ========== set-i-atoms 83 ASP HN set-j-atoms 88 ASN HD21 88 ASN HD22 R= 6.529 NOE= 0.00 (- 0.00/+ 6.37) Delta= -0.159 E(NOE)= 1.263 NOEPRI: RMS diff. = 0.022, #(violat.> 0.1)= 26 of 1732 NOEs NOEPRI: RMS diff. class NIL = 0.022, #(viol.> 0.1)= 26 of 1732 NOEs X-PLOR> evaluate ($v_noe_0.1 = $violations) EVALUATE: symbol $V_NOE_0.1 set to 26.0000 (real) X-PLOR> evaluate ($rms_noe = $result) EVALUATE: symbol $RMS_NOE set to 0.221568E-01 (real) X-PLOR> X-PLOR> print threshold=$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= 0.564 X-PLOR> evaluate ($rms_cdih=$result) EVALUATE: symbol $RMS_CDIH set to 0.563792 (real) X-PLOR> evaluate ($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 $V_VEAN set to 0.000000E+00 (real) X-PLOR> X-PLOR> print thres=0.05 bonds (atom-i |atom-j ) dist. equil. delta energy const. ( 3 N | 3 CA ) 1.404 1.458 -0.054 0.717 250.000 ( 10 C | 11 N ) 1.268 1.329 -0.061 0.916 250.000 ( 11 C | 12 N ) 1.248 1.329 -0.081 1.621 250.000 ( 32 C | 32 O ) 1.179 1.231 -0.052 0.685 250.000 ( 45 N | 45 CA ) 1.407 1.458 -0.051 0.645 250.000 ( 52 C | 53 N ) 1.276 1.329 -0.053 0.699 250.000 ( 60 N | 60 CA ) 1.397 1.458 -0.061 0.918 250.000 ( 67 N | 67 CA ) 1.403 1.458 -0.055 0.752 250.000 ( 67 C | 68 N ) 1.275 1.329 -0.054 0.741 250.000 ( 88 CG | 88 ND2 ) 1.263 1.328 -0.065 1.051 250.000 (atom-i |atom-j ) dist. equil. delta energy const. Number of violations greater 0.050: 10 RMS deviation= 0.019 X-PLOR> evaluate ($rms_bonds=$result) EVALUATE: symbol $RMS_BONDS set to 0.191268E-01 (real) X-PLOR> evaluate ($v_bonds = $violations) EVALUATE: symbol $V_BONDS set to 10.0000 (real) X-PLOR> print thres=5. angles (atom-i |atom-j |atom-k ) angle equil. delta energy const. ( 8 N | 8 CA | 8 C ) 105.945 111.140 -5.195 2.055 250.000 ( 11 N | 11 CA | 11 C ) 105.837 111.140 -5.302 2.141 250.000 ( 11 HB | 11 CB | 11 OG1 ) 115.509 108.693 6.816 0.708 50.000 ( 12 CG | 12 ND2 | 12 HD22) 123.358 118.185 5.172 0.407 50.000 ( 21 CE | 21 NZ | 21 HZ1 ) 114.579 109.469 5.110 0.398 50.000 ( 34 CA | 34 CB | 34 HB1 ) 115.115 109.283 5.832 0.518 50.000 ( 34 CA | 34 CB | 34 HB2 ) 102.031 109.283 -7.252 0.801 50.000 ( 34 HB1 | 34 CB | 34 HB2 ) 104.196 109.407 -5.211 0.414 50.000 ( 52 HB2 | 52 CB | 52 CG ) 103.202 108.588 -5.385 0.442 50.000 ( 53 HN | 53 N | 53 CA ) 125.476 119.730 5.747 0.503 50.000 ( 52 C | 53 N | 53 HN ) 112.443 119.249 -6.806 0.705 50.000 ( 60 HN | 60 N | 60 CA ) 113.078 119.237 -6.159 0.578 50.000 ( 61 HA | 61 CA | 61 C ) 101.830 108.991 -7.161 0.781 50.000 ( 62 HN | 62 N | 62 CA ) 125.003 119.237 5.766 0.506 50.000 ( 62 CB | 62 CA | 62 C ) 114.761 109.075 5.686 2.462 250.000 ( 61 C | 62 N | 62 HN ) 111.929 119.249 -7.320 0.816 50.000 ( 64 N | 64 CA | 64 HA1 ) 115.083 108.851 6.232 0.592 50.000 ( 73 C | 74 N | 74 HN ) 112.316 119.249 -6.933 0.732 50.000 ( 77 CZ | 77 OH | 77 HH ) 103.393 109.498 -6.106 0.568 50.000 (atom-i |atom-j |atom-k ) angle equil. delta energy const. Number of violations greater 5.000: 19 RMS deviation= 1.158 X-PLOR> evaluate ($rms_angles=$result) EVALUATE: symbol $RMS_ANGLES set to 1.15822 (real) X-PLOR> evaluate ($v_angles = $violations) EVALUATE: symbol $V_ANGLES set to 19.0000 (real) X-PLOR> print thres=5. impropers (atom-i |atom-j |atom-k |atom-L ) angle equil. delta energy const. period ( 7 CA | 7 C | 8 N | 8 CA ) 164.337 180.000 15.663 7.473 100.000 0 ( 9 CA | 9 C | 10 N | 10 CA ) 173.128 180.000 6.872 1.438 100.000 0 ( 33 CA | 33 C | 34 N | 34 CA ) 174.241 180.000 5.759 1.010 100.000 0 ( 42 CA | 42 C | 43 N | 43 CA ) -168.870 180.000 -11.130 3.773 100.000 0 ( 43 CA | 43 C | 44 N | 44 CA ) -174.886 180.000 -5.114 0.797 100.000 0 ( 50 CA | 50 C | 51 N | 51 CA ) 174.064 180.000 5.936 1.073 100.000 0 ( 55 CA | 55 C | 56 N | 56 CA ) -172.428 180.000 -7.572 1.747 100.000 0 ( 56 CA | 56 C | 57 N | 57 CA ) 174.869 180.000 5.131 0.802 100.000 0 ( 61 CA | 61 C | 62 N | 62 CA ) 170.002 180.000 9.998 3.045 100.000 0 ( 73 CA | 73 C | 74 N | 74 CA ) 174.330 180.000 5.670 0.979 100.000 0 ( 88 CA | 88 C | 89 N | 89 CA ) 170.541 180.000 9.459 2.725 100.000 0 (atom-i |atom-j |atom-k |atom-L ) angle equil. delta energy const. period Number of violations greater 5.000: 11 RMS deviation= 1.455 X-PLOR> evaluate ($rms_impropers=$result) EVALUATE: symbol $RMS_IMPROPERS set to 1.45507 (real) X-PLOR> evaluate ($v_impropers = $violations) EVALUATE: symbol $V_IMPROPERS set to 11.0000 (real) X-PLOR> X-PLOR> if ($v_noe > 0) then evaluate ( $accept=$accept + 1 ) end if NEXTCD: condition evaluated as false X-PLOR> if ($v_cdih > 0) then evaluate ( $accept=$accept + 1 ) end if NEXTCD: condition evaluated as false X-PLOR> if ($v_coup > 0) then evaluate ( $accept=$accept + 1 ) end if NEXTCD: condition evaluated as false X-PLOR> if ($v_sani > 0) then evaluate ( $accept=$accept + 1 ) end if NEXTCD: condition evaluated as false X-PLOR> if ($v_vean > 0) then evaluate ( $accept=$accept + 1 ) end if NEXTCD: condition evaluated as false X-PLOR> X-PLOR> if ($accept = 0 ) then NEXTCD: condition evaluated as true X-PLOR> evaluate ( $label = "ACCEPTED" ) EVALUATE: symbol $LABEL set to "ACCEPTED" (string) X-PLOR> exit main X-PLOR> else X-PLOR> evaluate ( $label = "NOT ACCEPTED" ) X-PLOR> evaluate ( $count = $count + 1 ) X-PLOR> end if X-PLOR> X-PLOR>end loop main X-PLOR> X-PLOR>{*==========================================================================*} X-PLOR>{*================ COMPUTE RMS DIFFERENCE BETWEEN OBSERVED =================*} X-PLOR>{*========================= AND MODEL DISTANCES. ===========================*} X-PLOR>{*==========================================================================*} X-PLOR> X-PLOR>constraints interaction SELRPN> (not resname TIP* and not resname ANI) SELRPN: 1385 atoms have been selected out of 3923 SELRPN> (not resname TIP* and not resname ANI) SELRPN: 1385 atoms have been selected out of 3923 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 148874 intra-atom interactions --------------- cycle= 1 -------------------------------------------------- | Etotal =-3407.907 grad(E)=2.834 E(BOND)=54.224 E(ANGL)=152.737 | | E(DIHE)=393.721 E(IMPR)=54.300 E(VDW )=-372.226 E(ELEC)=-3735.385 | | E(HARM)=0.000 E(CDIH)=2.208 E(NCS )=0.000 E(NOE )=42.514 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- 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 3923 ASSFIL: file /u/lytle/celegans5073/9valid/c192/refined_input/refined_16.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= 3923 current= 0 HEAP: maximum use= 2238961 current use= 822672 X-PLOR: total CPU time= 719.3200 s X-PLOR: entry time at 18:09:38 3-Mar-04 X-PLOR: exit time at 18:21:38 3-Mar-04