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 18:22:27 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_19.pdb" ) EVALUATE: symbol $PDB.IN.FILE.1 set to "INPUTCOORDINATES:analyzed_19.pdb" (string) X-PLOR> X-PLOR>{* output coordinate file(s) *} X-PLOR>evaluate ( $pdb.out.file.1 = "OUTPUTCOORDINATES:refined_19.pdb" ) EVALUATE: symbol $PDB.OUT.FILE.1 set to "OUTPUTCOORDINATES:refined_19.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_19" COOR>REMARK Structure NOT ACCEPTED COOR>REMARK E-overall: 3714.9 COOR>REMARK E-NOE_restraints: 40.6315 COOR>REMARK E-CDIH_restraints: 1.21536 COOR>REMARK E-COUP_restraints: 0 COOR>REMARK E-SANI_restraints: 0 COOR>REMARK E-VEAN_restraints: 0 COOR>REMARK RMS-NOE_restraints: 2.166069E-02 COOR>REMARK RMS-CDIH_restraints: 0.418319 COOR>REMARK RMS-COUP_restraints: 0 COOR>REMARK RMS-SANI_restraints: 0 COOR>REMARK RMS-VEAN_restraints: 0 COOR>REMARK NOE Acceptance criterium: 0.5 COOR>REMARK NOE violations > 0.5: 1 COOR>REMARK All NOE viol. (>0.5,0.4,0.3,0.2,0.1A): 1 1 1 2 15 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 18:02:04 created by user: COOR>ATOM 1 HA MET 1 1.731 0.824 -1.852 1.00 0.00 COOR>ATOM 2 CB MET 1 3.563 0.181 -0.946 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: waterrefine19.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($dyncount)) X-PLOR> X-PLOR>!-------------------------------------------------- X-PLOR>! read in the same box of water several times, and move it around X-PLOR>! so as to cover all the space around the site of interest. X-PLOR>! take into account box offset X-PLOR> X-PLOR>vector show max (x) ((not resn tip3) and not resn ani) VECTOR: maximum of selected elements = 28.805000 X-PLOR>evaluate ($xmax = $result) X-PLOR>vector show min (x) ((not resn tip3) and not resn ani) VECTOR: minimum of selected elements = -4.107000 X-PLOR>evaluate ($xmin = $result) X-PLOR> X-PLOR>vector show max (y) ((not resn tip3) and not resn ani) VECTOR: maximum of selected elements = 3.680000 X-PLOR>evaluate ($ymax = $result) X-PLOR>vector show min (y) ((not resn tip3) and not resn ani) VECTOR: minimum of selected elements = -32.035000 X-PLOR>evaluate ($ymin = $result) X-PLOR> X-PLOR>vector show max (z) ((not resn tip3) and not resn ani) VECTOR: maximum of selected elements = 3.024000 X-PLOR>evaluate ($zmax = $result) X-PLOR>vector show min (z) ((not resn tip3) and not resn ani) VECTOR: minimum of selected elements = -32.888000 X-PLOR>evaluate ($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= 1439(MAXA= 36000) NBOND= 1428(MAXB= 36000) NTHETA= 2544(MAXT= 36000) NGRP= 110(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= 2087(MAXA= 36000) NBOND= 1860(MAXB= 36000) NTHETA= 2760(MAXT= 36000) NGRP= 326(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= 1565(MAXA= 36000) NBOND= 1512(MAXB= 36000) NTHETA= 2586(MAXT= 36000) NGRP= 152(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= 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) XPLOR: current counts (number in parenthesis is maximum) NATOM= 1568(MAXA= 36000) NBOND= 1514(MAXB= 36000) NTHETA= 2587(MAXT= 36000) NGRP= 153(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= 2216(MAXA= 36000) NBOND= 1946(MAXB= 36000) NTHETA= 2803(MAXT= 36000) NGRP= 369(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= 1568(MAXA= 36000) NBOND= 1514(MAXB= 36000) NTHETA= 2587(MAXT= 36000) NGRP= 153(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= 2216(MAXA= 36000) NBOND= 1946(MAXB= 36000) NTHETA= 2803(MAXT= 36000) NGRP= 369(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= 1685(MAXA= 36000) NBOND= 1592(MAXB= 36000) NTHETA= 2626(MAXT= 36000) NGRP= 192(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= 2333(MAXA= 36000) NBOND= 2024(MAXB= 36000) NTHETA= 2842(MAXT= 36000) NGRP= 408(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= 1883(MAXA= 36000) NBOND= 1724(MAXB= 36000) NTHETA= 2692(MAXT= 36000) NGRP= 258(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= 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) XPLOR: current counts (number in parenthesis is maximum) NATOM= 1982(MAXA= 36000) NBOND= 1790(MAXB= 36000) NTHETA= 2725(MAXT= 36000) NGRP= 291(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= 2630(MAXA= 36000) NBOND= 2222(MAXB= 36000) NTHETA= 2941(MAXT= 36000) NGRP= 507(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= 1982(MAXA= 36000) NBOND= 1790(MAXB= 36000) NTHETA= 2725(MAXT= 36000) NGRP= 291(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= 2630(MAXA= 36000) NBOND= 2222(MAXB= 36000) NTHETA= 2941(MAXT= 36000) NGRP= 507(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= 2051(MAXA= 36000) NBOND= 1836(MAXB= 36000) NTHETA= 2748(MAXT= 36000) NGRP= 314(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= 2699(MAXA= 36000) NBOND= 2268(MAXB= 36000) NTHETA= 2964(MAXT= 36000) NGRP= 530(MAXGRP= 36000) NPHI= 2186(MAXP= 60000) NIMPHI= 682(MAXIMP= 24000) NDON= 155(MAXPAD= 10000) NACC= 146(MAXPAD= 10000) NNB= 522(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2192(MAXA= 36000) NBOND= 1930(MAXB= 36000) NTHETA= 2795(MAXT= 36000) NGRP= 361(MAXGRP= 36000) NPHI= 2186(MAXP= 60000) NIMPHI= 682(MAXIMP= 24000) NDON= 155(MAXPAD= 10000) NACC= 146(MAXPAD= 10000) NNB= 522(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2840(MAXA= 36000) NBOND= 2362(MAXB= 36000) NTHETA= 3011(MAXT= 36000) NGRP= 577(MAXGRP= 36000) NPHI= 2186(MAXP= 60000) NIMPHI= 682(MAXIMP= 24000) NDON= 155(MAXPAD= 10000) NACC= 146(MAXPAD= 10000) NNB= 522(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2300(MAXA= 36000) NBOND= 2002(MAXB= 36000) NTHETA= 2831(MAXT= 36000) NGRP= 397(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= 2948(MAXA= 36000) NBOND= 2434(MAXB= 36000) NTHETA= 3047(MAXT= 36000) NGRP= 613(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= 2300(MAXA= 36000) NBOND= 2002(MAXB= 36000) NTHETA= 2831(MAXT= 36000) NGRP= 397(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= 2948(MAXA= 36000) NBOND= 2434(MAXB= 36000) NTHETA= 3047(MAXT= 36000) NGRP= 613(MAXGRP= 36000) NPHI= 2186(MAXP= 60000) NIMPHI= 682(MAXIMP= 24000) NDON= 155(MAXPAD= 10000) NACC= 146(MAXPAD= 10000) NNB= 522(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2468(MAXA= 36000) NBOND= 2114(MAXB= 36000) NTHETA= 2887(MAXT= 36000) NGRP= 453(MAXGRP= 36000) NPHI= 2186(MAXP= 60000) NIMPHI= 682(MAXIMP= 24000) NDON= 155(MAXPAD= 10000) NACC= 146(MAXPAD= 10000) NNB= 522(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3116(MAXA= 36000) NBOND= 2546(MAXB= 36000) NTHETA= 3103(MAXT= 36000) NGRP= 669(MAXGRP= 36000) NPHI= 2186(MAXP= 60000) NIMPHI= 682(MAXIMP= 24000) NDON= 155(MAXPAD= 10000) NACC= 146(MAXPAD= 10000) NNB= 522(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2654(MAXA= 36000) NBOND= 2238(MAXB= 36000) NTHETA= 2949(MAXT= 36000) NGRP= 515(MAXGRP= 36000) NPHI= 2186(MAXP= 60000) NIMPHI= 682(MAXIMP= 24000) NDON= 155(MAXPAD= 10000) NACC= 146(MAXPAD= 10000) NNB= 522(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3302(MAXA= 36000) NBOND= 2670(MAXB= 36000) NTHETA= 3165(MAXT= 36000) NGRP= 731(MAXGRP= 36000) NPHI= 2186(MAXP= 60000) NIMPHI= 682(MAXIMP= 24000) NDON= 155(MAXPAD= 10000) NACC= 146(MAXPAD= 10000) NNB= 522(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2708(MAXA= 36000) NBOND= 2274(MAXB= 36000) NTHETA= 2967(MAXT= 36000) NGRP= 533(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= 3356(MAXA= 36000) NBOND= 2706(MAXB= 36000) NTHETA= 3183(MAXT= 36000) NGRP= 749(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= 2708(MAXA= 36000) NBOND= 2274(MAXB= 36000) NTHETA= 2967(MAXT= 36000) NGRP= 533(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= 3356(MAXA= 36000) NBOND= 2706(MAXB= 36000) NTHETA= 3183(MAXT= 36000) NGRP= 749(MAXGRP= 36000) NPHI= 2186(MAXP= 60000) NIMPHI= 682(MAXIMP= 24000) NDON= 155(MAXPAD= 10000) NACC= 146(MAXPAD= 10000) NNB= 522(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2921(MAXA= 36000) NBOND= 2416(MAXB= 36000) NTHETA= 3038(MAXT= 36000) NGRP= 604(MAXGRP= 36000) NPHI= 2186(MAXP= 60000) NIMPHI= 682(MAXIMP= 24000) NDON= 155(MAXPAD= 10000) NACC= 146(MAXPAD= 10000) NNB= 522(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3569(MAXA= 36000) NBOND= 2848(MAXB= 36000) NTHETA= 3254(MAXT= 36000) NGRP= 820(MAXGRP= 36000) NPHI= 2186(MAXP= 60000) NIMPHI= 682(MAXIMP= 24000) NDON= 155(MAXPAD= 10000) NACC= 146(MAXPAD= 10000) NNB= 522(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2936(MAXA= 36000) NBOND= 2426(MAXB= 36000) NTHETA= 3043(MAXT= 36000) NGRP= 609(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= 3584(MAXA= 36000) NBOND= 2858(MAXB= 36000) NTHETA= 3259(MAXT= 36000) NGRP= 825(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= 3104(MAXA= 36000) NBOND= 2538(MAXB= 36000) NTHETA= 3099(MAXT= 36000) NGRP= 665(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= 3752(MAXA= 36000) NBOND= 2970(MAXB= 36000) NTHETA= 3315(MAXT= 36000) NGRP= 881(MAXGRP= 36000) NPHI= 2186(MAXP= 60000) NIMPHI= 682(MAXIMP= 24000) NDON= 155(MAXPAD= 10000) NACC= 146(MAXPAD= 10000) NNB= 522(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3104(MAXA= 36000) NBOND= 2538(MAXB= 36000) NTHETA= 3099(MAXT= 36000) NGRP= 665(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= 3752(MAXA= 36000) NBOND= 2970(MAXB= 36000) NTHETA= 3315(MAXT= 36000) NGRP= 881(MAXGRP= 36000) NPHI= 2186(MAXP= 60000) NIMPHI= 682(MAXIMP= 24000) NDON= 155(MAXPAD= 10000) NACC= 146(MAXPAD= 10000) NNB= 522(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3215(MAXA= 36000) NBOND= 2612(MAXB= 36000) NTHETA= 3136(MAXT= 36000) NGRP= 702(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= 3863(MAXA= 36000) NBOND= 3044(MAXB= 36000) NTHETA= 3352(MAXT= 36000) NGRP= 918(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= 3401(MAXA= 36000) NBOND= 2736(MAXB= 36000) NTHETA= 3198(MAXT= 36000) NGRP= 764(MAXGRP= 36000) NPHI= 2186(MAXP= 60000) NIMPHI= 682(MAXIMP= 24000) NDON= 155(MAXPAD= 10000) NACC= 146(MAXPAD= 10000) NNB= 522(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4049(MAXA= 36000) NBOND= 3168(MAXB= 36000) NTHETA= 3414(MAXT= 36000) NGRP= 980(MAXGRP= 36000) NPHI= 2186(MAXP= 60000) NIMPHI= 682(MAXIMP= 24000) NDON= 155(MAXPAD= 10000) NACC= 146(MAXPAD= 10000) NNB= 522(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3521(MAXA= 36000) NBOND= 2816(MAXB= 36000) NTHETA= 3238(MAXT= 36000) NGRP= 804(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= 4169(MAXA= 36000) NBOND= 3248(MAXB= 36000) NTHETA= 3454(MAXT= 36000) NGRP= 1020(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= 3521(MAXA= 36000) NBOND= 2816(MAXB= 36000) NTHETA= 3238(MAXT= 36000) NGRP= 804(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= 4169(MAXA= 36000) NBOND= 3248(MAXB= 36000) NTHETA= 3454(MAXT= 36000) NGRP= 1020(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= 3560(MAXA= 36000) NBOND= 2842(MAXB= 36000) NTHETA= 3251(MAXT= 36000) NGRP= 817(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= 4208(MAXA= 36000) NBOND= 3274(MAXB= 36000) NTHETA= 3467(MAXT= 36000) NGRP= 1033(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= 3629(MAXA= 36000) NBOND= 2888(MAXB= 36000) NTHETA= 3274(MAXT= 36000) NGRP= 840(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= 4277(MAXA= 36000) NBOND= 3320(MAXB= 36000) NTHETA= 3490(MAXT= 36000) NGRP= 1056(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= 3629(MAXA= 36000) NBOND= 2888(MAXB= 36000) NTHETA= 3274(MAXT= 36000) NGRP= 840(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= 4277(MAXA= 36000) NBOND= 3320(MAXB= 36000) NTHETA= 3490(MAXT= 36000) NGRP= 1056(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= 3629(MAXA= 36000) NBOND= 2888(MAXB= 36000) NTHETA= 3274(MAXT= 36000) NGRP= 840(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= 4277(MAXA= 36000) NBOND= 3320(MAXB= 36000) NTHETA= 3490(MAXT= 36000) NGRP= 1056(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= 3695(MAXA= 36000) NBOND= 2932(MAXB= 36000) NTHETA= 3296(MAXT= 36000) NGRP= 862(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= 4343(MAXA= 36000) NBOND= 3364(MAXB= 36000) NTHETA= 3512(MAXT= 36000) NGRP= 1078(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= 3881(MAXA= 36000) NBOND= 3056(MAXB= 36000) NTHETA= 3358(MAXT= 36000) NGRP= 924(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= 4529(MAXA= 36000) NBOND= 3488(MAXB= 36000) NTHETA= 3574(MAXT= 36000) NGRP= 1140(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= 3911(MAXA= 36000) NBOND= 3076(MAXB= 36000) NTHETA= 3368(MAXT= 36000) NGRP= 934(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= 4559(MAXA= 36000) NBOND= 3508(MAXB= 36000) NTHETA= 3584(MAXT= 36000) NGRP= 1150(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= 3911(MAXA= 36000) NBOND= 3076(MAXB= 36000) NTHETA= 3368(MAXT= 36000) NGRP= 934(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= 4559(MAXA= 36000) NBOND= 3508(MAXB= 36000) NTHETA= 3584(MAXT= 36000) NGRP= 1150(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= 3911(MAXA= 36000) NBOND= 3076(MAXB= 36000) NTHETA= 3368(MAXT= 36000) NGRP= 934(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= 4559(MAXA= 36000) NBOND= 3508(MAXB= 36000) NTHETA= 3584(MAXT= 36000) NGRP= 1150(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= 3947(MAXA= 36000) NBOND= 3100(MAXB= 36000) NTHETA= 3380(MAXT= 36000) NGRP= 946(MAXGRP= 36000) NPHI= 2186(MAXP= 60000) NIMPHI= 682(MAXIMP= 24000) NDON= 155(MAXPAD= 10000) NACC= 146(MAXPAD= 10000) NNB= 522(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4595(MAXA= 36000) NBOND= 3532(MAXB= 36000) NTHETA= 3596(MAXT= 36000) NGRP= 1162(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= 3947(MAXA= 36000) NBOND= 3100(MAXB= 36000) NTHETA= 3380(MAXT= 36000) NGRP= 946(MAXGRP= 36000) NPHI= 2186(MAXP= 60000) NIMPHI= 682(MAXIMP= 24000) NDON= 155(MAXPAD= 10000) NACC= 146(MAXPAD= 10000) NNB= 522(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4595(MAXA= 36000) NBOND= 3532(MAXB= 36000) NTHETA= 3596(MAXT= 36000) NGRP= 1162(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= 3947(MAXA= 36000) NBOND= 3100(MAXB= 36000) NTHETA= 3380(MAXT= 36000) NGRP= 946(MAXGRP= 36000) NPHI= 2186(MAXP= 60000) NIMPHI= 682(MAXIMP= 24000) NDON= 155(MAXPAD= 10000) NACC= 146(MAXPAD= 10000) NNB= 522(MAXNB= 30000) VECTOR: minimum of selected elements = 1386.000000 SCRATC-warning: STORe selections erased. XPLOR: current counts (number in parenthesis is maximum) NATOM= 3947(MAXA= 36000) NBOND= 3100(MAXB= 36000) NTHETA= 3380(MAXT= 36000) NGRP= 946(MAXGRP= 36000) NPHI= 2186(MAXP= 60000) NIMPHI= 682(MAXIMP= 24000) NDON= 155(MAXPAD= 10000) NACC= 146(MAXPAD= 10000) NNB= 522(MAXNB= 30000) X-PLOR>vector do (segid = " ") (segid "PROT") SELRPN: 1385 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 2 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 2 atoms have been selected out of 3947 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 3947 SELRPN: 2 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 2 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 2 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 2 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 2 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 2 atoms have been selected out of 3947 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 3947 SELRPN: 2 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 2 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 2 atoms have been selected out of 3947 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 3947 SELRPN: 2 atoms have been selected out of 3947 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 3947 SELRPN: 2 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 2 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 2 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 2 atoms have been selected out of 3947 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 3947 SELRPN: 2 atoms have been selected out of 3947 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 3947 SELRPN: 2 atoms have been selected out of 3947 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 3947 SELRPN: 2 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 2 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 2 atoms have been selected out of 3947 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 3947 SELRPN: 2 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 2 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 2 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 2 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 2 atoms have been selected out of 3947 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 3947 SELRPN: 2 atoms have been selected out of 3947 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 3947 SELRPN: 2 atoms have been selected out of 3947 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 3947 SELRPN: 2 atoms have been selected out of 3947 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 3947 SELRPN: 2 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 2 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 2 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 2 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 2 atoms have been selected out of 3947 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 3947 SELRPN: 2 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 2 atoms have been selected out of 3947 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 3947 SELRPN: 2 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 2 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 2 atoms have been selected out of 3947 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 3947 SELRPN: 2 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 2 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 2 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 2 atoms have been selected out of 3947 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 3947 SELRPN: 2 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 3 atoms have been selected out of 3947 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 3947 SELRPN: 3 atoms have been selected out of 3947 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 3947 SELRPN: 3 atoms have been selected out of 3947 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 3947 SELRPN: 3 atoms have been selected out of 3947 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 3947 SELRPN: 3 atoms have been selected out of 3947 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 3947 SELRPN: 3 atoms have been selected out of 3947 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 3947 SELRPN: 3 atoms have been selected out of 3947 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 3947 SELRPN: 3 atoms have been selected out of 3947 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 3947 SELRPN: 3 atoms have been selected out of 3947 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 3947 SELRPN: 3 atoms have been selected out of 3947 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 3947 SELRPN: 3 atoms have been selected out of 3947 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 3947 SELRPN: 3 atoms have been selected out of 3947 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 3947 SELRPN: 3 atoms have been selected out of 3947 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 3947 SELRPN: 3 atoms have been selected out of 3947 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 3947 SELRPN: 3 atoms have been selected out of 3947 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 3947 SELRPN: 3 atoms have been selected out of 3947 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 3947 SELRPN: 3 atoms have been selected out of 3947 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 3947 SELRPN: 3 atoms have been selected out of 3947 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 3947 SELRPN: 3 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 2 atoms have been selected out of 3947 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 3947 SELRPN: 3 atoms have been selected out of 3947 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 3947 SELRPN: 3 atoms have been selected out of 3947 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 3947 SELRPN: 3 atoms have been selected out of 3947 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 3947 SELRPN: 3 atoms have been selected out of 3947 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 3947 SELRPN: 3 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 3 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 2 atoms have been selected out of 3947 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 3947 SELRPN: 2 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 3 atoms have been selected out of 3947 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 3947 SELRPN: 3 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 3 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 2 atoms have been selected out of 3947 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 3947 SELRPN: 2 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 2 atoms have been selected out of 3947 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 3947 SELRPN: 3 atoms have been selected out of 3947 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 3947 SELRPN: 3 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 3 atoms have been selected out of 3947 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 3947 SELRPN: 3 atoms have been selected out of 3947 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 3947 SELRPN: 3 atoms have been selected out of 3947 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 3947 SELRPN: 3 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 3 atoms have been selected out of 3947 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 3947 SELRPN: 3 atoms have been selected out of 3947 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 3947 SELRPN: 3 atoms have been selected out of 3947 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 3947 SELRPN: 3 atoms have been selected out of 3947 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 3947 SELRPN: 3 atoms have been selected out of 3947 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 3947 SELRPN: 3 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 3 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 3 atoms have been selected out of 3947 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 3947 SELRPN: 3 atoms have been selected out of 3947 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 3947 SELRPN: 3 atoms have been selected out of 3947 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 3947 SELRPN: 3 atoms have been selected out of 3947 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 3947 SELRPN: 3 atoms have been selected out of 3947 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 3947 SELRPN: 3 atoms have been selected out of 3947 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 3947 SELRPN: 3 atoms have been selected out of 3947 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 3947 SELRPN: 3 atoms have been selected out of 3947 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 3947 SELRPN: 3 atoms have been selected out of 3947 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 3947 SELRPN: 3 atoms have been selected out of 3947 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 3947 SELRPN: 3 atoms have been selected out of 3947 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 3947 SELRPN: 3 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 3 atoms have been selected out of 3947 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 3947 SELRPN: 3 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 3 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 3 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 3 atoms have been selected out of 3947 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 3947 SELRPN: 3 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 3 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 3 atoms have been selected out of 3947 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 3947 SELRPN: 3 atoms have been selected out of 3947 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 3947 SELRPN: 3 atoms have been selected out of 3947 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 3947 SELRPN: 3 atoms have been selected out of 3947 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 3947 SELRPN: 3 atoms have been selected out of 3947 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 3947 SELRPN: 3 atoms have been selected out of 3947 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 3947 SELRPN: 3 atoms have been selected out of 3947 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 3947 SELRPN: 3 atoms have been selected out of 3947 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 3947 SELRPN: 3 atoms have been selected out of 3947 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 3947 SELRPN: 3 atoms have been selected out of 3947 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 3947 SELRPN: 3 atoms have been selected out of 3947 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 3947 SELRPN: 3 atoms have been selected out of 3947 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 3947 SELRPN: 3 atoms have been selected out of 3947 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 3947 SELRPN: 3 atoms have been selected out of 3947 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 3947 SELRPN: 3 atoms have been selected out of 3947 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 3947 SELRPN: 3 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 3 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 3 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 3 atoms have been selected out of 3947 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 3947 SELRPN: 3 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 3 atoms have been selected out of 3947 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 3947 SELRPN: 3 atoms have been selected out of 3947 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 3947 SELRPN: 3 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 3 atoms have been selected out of 3947 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 3947 SELRPN: 3 atoms have been selected out of 3947 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 3947 SELRPN: 3 atoms have been selected out of 3947 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 3947 SELRPN: 3 atoms have been selected out of 3947 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 3947 SELRPN: 3 atoms have been selected out of 3947 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 3947 SELRPN: 3 atoms have been selected out of 3947 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 3947 SELRPN: 3 atoms have been selected out of 3947 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 3947 SELRPN: 3 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 3 atoms have been selected out of 3947 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 3947 SELRPN: 3 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 3 atoms have been selected out of 3947 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 3947 SELRPN: 3 atoms have been selected out of 3947 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 3947 SELRPN: 3 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 3 atoms have been selected out of 3947 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 3947 SELRPN: 3 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 3 atoms have been selected out of 3947 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 3947 SELRPN: 3 atoms have been selected out of 3947 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 3947 SELRPN: 3 atoms have been selected out of 3947 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 3947 SELRPN: 3 atoms have been selected out of 3947 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 3947 SELRPN: 3 atoms have been selected out of 3947 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 3947 SELRPN: 3 atoms have been selected out of 3947 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 3947 SELRPN: 3 atoms have been selected out of 3947 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 3947 SELRPN: 3 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 3 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 3 atoms have been selected out of 3947 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 3947 SELRPN: 3 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 3 atoms have been selected out of 3947 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 3947 SELRPN: 3 atoms have been selected out of 3947 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 3947 SELRPN: 3 atoms have been selected out of 3947 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 3947 SELRPN: 3 atoms have been selected out of 3947 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 3947 SELRPN: 3 atoms have been selected out of 3947 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 3947 SELRPN: 3 atoms have been selected out of 3947 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 3947 SELRPN: 3 atoms have been selected out of 3947 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 3947 SELRPN: 3 atoms have been selected out of 3947 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 3947 SELRPN: 3 atoms have been selected out of 3947 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 3947 SELRPN: 3 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 3 atoms have been selected out of 3947 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 3947 SELRPN: 3 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 2 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 2 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 2 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 2 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 2 atoms have been selected out of 3947 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 3947 SELRPN: 2 atoms have been selected out of 3947 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 3947 SELRPN: 2 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 2 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 2 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 2 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 2 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 2 atoms have been selected out of 3947 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 3947 SELRPN: 2 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 2 atoms have been selected out of 3947 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 3947 SELRPN: 2 atoms have been selected out of 3947 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 3947 SELRPN: 2 atoms have been selected out of 3947 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 3947 SELRPN: 2 atoms have been selected out of 3947 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 3947 SELRPN: 2 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 2 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 2 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 2 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 3 atoms have been selected out of 3947 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 3947 SELRPN: 3 atoms have been selected out of 3947 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 3947 SELRPN: 3 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 3 atoms have been selected out of 3947 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 3947 SELRPN: 3 atoms have been selected out of 3947 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 3947 SELRPN: 3 atoms have been selected out of 3947 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 3947 SELRPN: 3 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 3 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 3 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 3 atoms have been selected out of 3947 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 3947 SELRPN: 3 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 3 atoms have been selected out of 3947 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 3947 SELRPN: 3 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 3 atoms have been selected out of 3947 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 3947 SELRPN: 3 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 3 atoms have been selected out of 3947 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 3947 SELRPN: 3 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 3 atoms have been selected out of 3947 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 3947 SELRPN: 3 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 3 atoms have been selected out of 3947 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 3947 SELRPN: 3 atoms have been selected out of 3947 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 3947 SELRPN: 3 atoms have been selected out of 3947 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 3947 SELRPN: 3 atoms have been selected out of 3947 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 3947 SELRPN: 3 atoms have been selected out of 3947 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 3947 SELRPN: 3 atoms have been selected out of 3947 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 3947 SELRPN: 3 atoms have been selected out of 3947 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 3947 SELRPN: 3 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 3 atoms have been selected out of 3947 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 3947 SELRPN: 3 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 3 atoms have been selected out of 3947 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 3947 SELRPN: 3 atoms have been selected out of 3947 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 3947 SELRPN: 3 atoms have been selected out of 3947 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 3947 SELRPN: 3 atoms have been selected out of 3947 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 3947 SELRPN: 3 atoms have been selected out of 3947 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 3947 SELRPN: 3 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 3 atoms have been selected out of 3947 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 3947 SELRPN: 3 atoms have been selected out of 3947 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 3947 SELRPN: 3 atoms have been selected out of 3947 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 3947 SELRPN: 3 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 2 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 2 atoms have been selected out of 3947 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 3947 SELRPN: 2 atoms have been selected out of 3947 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 3947 SELRPN: 2 atoms have been selected out of 3947 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 3947 SELRPN: 2 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 2 atoms have been selected out of 3947 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 3947 SELRPN: 2 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 2 atoms have been selected out of 3947 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 3947 SELRPN: 2 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 2 atoms have been selected out of 3947 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 3947 SELRPN: 2 atoms have been selected out of 3947 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 3947 SELRPN: 2 atoms have been selected out of 3947 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 3947 SELRPN: 2 atoms have been selected out of 3947 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 3947 SELRPN: 2 atoms have been selected out of 3947 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 3947 SELRPN: 2 atoms have been selected out of 3947 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 3947 SELRPN: 2 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 2 atoms have been selected out of 3947 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 3947 SELRPN: 2 atoms have been selected out of 3947 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 3947 SELRPN: 2 atoms have been selected out of 3947 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 3947 SELRPN: 2 atoms have been selected out of 3947 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 3947 SELRPN: 2 atoms have been selected out of 3947 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 3947 SELRPN: 2 atoms have been selected out of 3947 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 3947 SELRPN: 2 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 2 atoms have been selected out of 3947 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 3947 SELRPN: 2 atoms have been selected out of 3947 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 3947 SELRPN: 3 atoms have been selected out of 3947 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 3947 SELRPN: 3 atoms have been selected out of 3947 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 3947 SELRPN: 2 atoms have been selected out of 3947 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 3947 SELRPN: 3 atoms have been selected out of 3947 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 3947 SELRPN: 3 atoms have been selected out of 3947 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 3947 SELRPN: 2 atoms have been selected out of 3947 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 3947 SELRPN: 2 atoms have been selected out of 3947 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 3947 SELRPN: 6 atoms have been selected out of 3947 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 3947 SELRPN: 6 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 6 atoms have been selected out of 3947 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 3947 SELRPN: 2 atoms have been selected out of 3947 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 3947 SELRPN: 2 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 2 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 2 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 2 atoms have been selected out of 3947 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 3947 SELRPN: 2 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 2 atoms have been selected out of 3947 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 3947 SELRPN: 2 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 2 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 2 atoms have been selected out of 3947 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 3947 SELRPN: 2 atoms have been selected out of 3947 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 3947 SELRPN: 6 atoms have been selected out of 3947 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 3947 SELRPN: 6 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 6 atoms have been selected out of 3947 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 3947 SELRPN: 6 atoms have been selected out of 3947 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 3947 SELRPN: 2 atoms have been selected out of 3947 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 3947 SELRPN: 6 atoms have been selected out of 3947 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 3947 SELRPN: 6 atoms have been selected out of 3947 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 3947 SELRPN: 2 atoms have been selected out of 3947 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 3947 SELRPN: 2 atoms have been selected out of 3947 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 3947 SELRPN: 6 atoms have been selected out of 3947 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 3947 SELRPN: 6 atoms have been selected out of 3947 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 3947 SELRPN: 2 atoms have been selected out of 3947 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 3947 SELRPN: 2 atoms have been selected out of 3947 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 3947 SELRPN: 6 atoms have been selected out of 3947 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 3947 SELRPN: 2 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 2 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 2 atoms have been selected out of 3947 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 3947 SELRPN: 2 atoms have been selected out of 3947 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 3947 SELRPN: 2 atoms have been selected out of 3947 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 3947 SELRPN: 2 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 2 atoms have been selected out of 3947 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 3947 SELRPN: 2 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 2 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 2 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 2 atoms have been selected out of 3947 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 3947 SELRPN: 2 atoms have been selected out of 3947 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 3947 SELRPN: 2 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 2 atoms have been selected out of 3947 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 3947 SELRPN: 2 atoms have been selected out of 3947 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 3947 SELRPN: 2 atoms have been selected out of 3947 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 3947 SELRPN: 2 atoms have been selected out of 3947 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 3947 SELRPN: 2 atoms have been selected out of 3947 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 3947 SELRPN: 6 atoms have been selected out of 3947 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 3947 SELRPN: 6 atoms have been selected out of 3947 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 3947 SELRPN: 2 atoms have been selected out of 3947 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 3947 SELRPN: 6 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 6 atoms have been selected out of 3947 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 3947 SELRPN: 3 atoms have been selected out of 3947 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 3947 SELRPN: 3 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 6 atoms have been selected out of 3947 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 3947 SELRPN: 3 atoms have been selected out of 3947 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 3947 SELRPN: 3 atoms have been selected out of 3947 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 3947 SELRPN: 2 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 2 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 6 atoms have been selected out of 3947 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 3947 SELRPN: 2 atoms have been selected out of 3947 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 3947 SELRPN: 2 atoms have been selected out of 3947 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 3947 SELRPN: 2 atoms have been selected out of 3947 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 3947 SELRPN: 2 atoms have been selected out of 3947 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 3947 SELRPN: 2 atoms have been selected out of 3947 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 3947 SELRPN: 2 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 2 atoms have been selected out of 3947 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 3947 SELRPN: 2 atoms have been selected out of 3947 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 3947 SELRPN: 2 atoms have been selected out of 3947 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 3947 SELRPN: 2 atoms have been selected out of 3947 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 3947 SELRPN: 2 atoms have been selected out of 3947 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 3947 SELRPN: 2 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 2 atoms have been selected out of 3947 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 3947 SELRPN: 2 atoms have been selected out of 3947 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 3947 SELRPN: 2 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 2 atoms have been selected out of 3947 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 3947 SELRPN: 2 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 2 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 2 atoms have been selected out of 3947 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 3947 SELRPN: 2 atoms have been selected out of 3947 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 3947 SELRPN: 2 atoms have been selected out of 3947 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 3947 SELRPN: 2 atoms have been selected out of 3947 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 3947 SELRPN: 6 atoms have been selected out of 3947 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 3947 SELRPN: 3 atoms have been selected out of 3947 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 3947 SELRPN: 3 atoms have been selected out of 3947 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 3947 SELRPN: 2 atoms have been selected out of 3947 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 3947 SELRPN: 6 atoms have been selected out of 3947 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 3947 SELRPN: 6 atoms have been selected out of 3947 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 3947 SELRPN: 2 atoms have been selected out of 3947 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 3947 SELRPN: 2 atoms have been selected out of 3947 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 3947 SELRPN: 2 atoms have been selected out of 3947 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 3947 SELRPN: 6 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 2 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 2 atoms have been selected out of 3947 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 3947 SELRPN: 2 atoms have been selected out of 3947 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 3947 SELRPN: 6 atoms have been selected out of 3947 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 3947 SELRPN: 2 atoms have been selected out of 3947 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 3947 SELRPN: 6 atoms have been selected out of 3947 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 3947 SELRPN: 2 atoms have been selected out of 3947 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 3947 SELRPN: 2 atoms have been selected out of 3947 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 3947 SELRPN: 2 atoms have been selected out of 3947 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 3947 SELRPN: 2 atoms have been selected out of 3947 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 3947 SELRPN: 6 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 2 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 2 atoms have been selected out of 3947 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 3947 SELRPN: 2 atoms have been selected out of 3947 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 3947 SELRPN: 2 atoms have been selected out of 3947 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 3947 SELRPN: 6 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 6 atoms have been selected out of 3947 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 3947 SELRPN: 3 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 6 atoms have been selected out of 3947 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 3947 SELRPN: 3 atoms have been selected out of 3947 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 3947 SELRPN: 3 atoms have been selected out of 3947 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 3947 SELRPN: 2 atoms have been selected out of 3947 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 3947 SELRPN: 2 atoms have been selected out of 3947 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 3947 SELRPN: 6 atoms have been selected out of 3947 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 3947 SELRPN: 2 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 2 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 2 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 2 atoms have been selected out of 3947 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 3947 SELRPN: 6 atoms have been selected out of 3947 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 3947 SELRPN: 2 atoms have been selected out of 3947 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 3947 SELRPN: 2 atoms have been selected out of 3947 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 3947 SELRPN: 6 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 2 atoms have been selected out of 3947 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 3947 SELRPN: 2 atoms have been selected out of 3947 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 3947 SELRPN: 6 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 2 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 2 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 2 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 2 atoms have been selected out of 3947 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 3947 SELRPN: 6 atoms have been selected out of 3947 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 3947 SELRPN: 2 atoms have been selected out of 3947 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 3947 SELRPN: 2 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 2 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 2 atoms have been selected out of 3947 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 3947 SELRPN: 2 atoms have been selected out of 3947 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 3947 SELRPN: 2 atoms have been selected out of 3947 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 3947 SELRPN: 2 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 2 atoms have been selected out of 3947 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 3947 SELRPN: 6 atoms have been selected out of 3947 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 3947 SELRPN: 2 atoms have been selected out of 3947 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 3947 SELRPN: 6 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 2 atoms have been selected out of 3947 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 3947 SELRPN: 2 atoms have been selected out of 3947 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 3947 SELRPN: 6 atoms have been selected out of 3947 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 3947 SELRPN: 2 atoms have been selected out of 3947 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 3947 SELRPN: 6 atoms have been selected out of 3947 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 3947 SELRPN: 6 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 2 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 2 atoms have been selected out of 3947 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 3947 SELRPN: 2 atoms have been selected out of 3947 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 3947 SELRPN: 2 atoms have been selected out of 3947 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 3947 SELRPN: 6 atoms have been selected out of 3947 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 3947 SELRPN: 2 atoms have been selected out of 3947 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 3947 SELRPN: 2 atoms have been selected out of 3947 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 3947 SELRPN: 2 atoms have been selected out of 3947 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 3947 SELRPN: 6 atoms have been selected out of 3947 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 3947 SELRPN: 2 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 6 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 2 atoms have been selected out of 3947 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 3947 SELRPN: 2 atoms have been selected out of 3947 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 3947 SELRPN: 2 atoms have been selected out of 3947 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 3947 SELRPN: 2 atoms have been selected out of 3947 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 3947 SELRPN: 2 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 2 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 2 atoms have been selected out of 3947 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 3947 SELRPN: 6 atoms have been selected out of 3947 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 3947 SELRPN: 6 atoms have been selected out of 3947 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 3947 SELRPN: 6 atoms have been selected out of 3947 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 3947 SELRPN: 6 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 6 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 2 atoms have been selected out of 3947 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 3947 SELRPN: 2 atoms have been selected out of 3947 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 3947 SELRPN: 6 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 6 atoms have been selected out of 3947 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 3947 SELRPN: 3 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 3 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 6 atoms have been selected out of 3947 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 3947 SELRPN: 3 atoms have been selected out of 3947 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 3947 SELRPN: 3 atoms have been selected out of 3947 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 3947 SELRPN: 2 atoms have been selected out of 3947 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 3947 SELRPN: 6 atoms have been selected out of 3947 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 3947 SELRPN: 6 atoms have been selected out of 3947 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 3947 SELRPN: 6 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 6 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 6 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 2 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 2 atoms have been selected out of 3947 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 3947 SELRPN: 2 atoms have been selected out of 3947 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 3947 SELRPN: 2 atoms have been selected out of 3947 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 3947 SELRPN: 2 atoms have been selected out of 3947 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 3947 SELRPN: 6 atoms have been selected out of 3947 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 3947 SELRPN: 6 atoms have been selected out of 3947 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 3947 SELRPN: 2 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 2 atoms have been selected out of 3947 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 3947 SELRPN: 2 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 2 atoms have been selected out of 3947 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 3947 SELRPN: 2 atoms have been selected out of 3947 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 3947 SELRPN: 2 atoms have been selected out of 3947 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 3947 SELRPN: 6 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 6 atoms have been selected out of 3947 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 3947 SELRPN: 3 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 3 atoms have been selected out of 3947 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 3947 SELRPN: 2 atoms have been selected out of 3947 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 3947 SELRPN: 2 atoms have been selected out of 3947 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 3947 SELRPN: 6 atoms have been selected out of 3947 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 3947 SELRPN: 6 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 3 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 6 atoms have been selected out of 3947 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 3947 SELRPN: 3 atoms have been selected out of 3947 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 3947 SELRPN: 3 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 3 atoms have been selected out of 3947 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 3947 SELRPN: 6 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 6 atoms have been selected out of 3947 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 3947 SELRPN: 2 atoms have been selected out of 3947 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 3947 SELRPN: 6 atoms have been selected out of 3947 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 3947 SELRPN: 6 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 6 atoms have been selected out of 3947 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 3947 SELRPN: 3 atoms have been selected out of 3947 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 3947 SELRPN: 3 atoms have been selected out of 3947 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 3947 SELRPN: 6 atoms have been selected out of 3947 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 3947 SELRPN: 3 atoms have been selected out of 3947 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 3947 SELRPN: 3 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 6 atoms have been selected out of 3947 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 3947 SELRPN: 6 atoms have been selected out of 3947 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 3947 SELRPN: 3 atoms have been selected out of 3947 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 3947 SELRPN: 3 atoms have been selected out of 3947 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 3947 SELRPN: 6 atoms have been selected out of 3947 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 3947 SELRPN: 3 atoms have been selected out of 3947 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 3947 SELRPN: 3 atoms have been selected out of 3947 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 3947 SELRPN: 2 atoms have been selected out of 3947 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 3947 SELRPN: 2 atoms have been selected out of 3947 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 3947 SELRPN: 2 atoms have been selected out of 3947 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 3947 SELRPN: 2 atoms have been selected out of 3947 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 3947 SELRPN: 2 atoms have been selected out of 3947 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 3947 SELRPN: 2 atoms have been selected out of 3947 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 3947 SELRPN: 6 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 6 atoms have been selected out of 3947 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 3947 SELRPN: 3 atoms have been selected out of 3947 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 3947 SELRPN: 3 atoms have been selected out of 3947 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 3947 SELRPN: 2 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 6 atoms have been selected out of 3947 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 3947 SELRPN: 3 atoms have been selected out of 3947 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 3947 SELRPN: 3 atoms have been selected out of 3947 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 3947 SELRPN: 6 atoms have been selected out of 3947 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 3947 SELRPN: 2 atoms have been selected out of 3947 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 3947 SELRPN: 6 atoms have been selected out of 3947 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 3947 SELRPN: 6 atoms have been selected out of 3947 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 3947 SELRPN: 2 atoms have been selected out of 3947 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 3947 SELRPN: 6 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 2 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 6 atoms have been selected out of 3947 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 3947 SELRPN: 2 atoms have been selected out of 3947 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 3947 SELRPN: 6 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 2 atoms have been selected out of 3947 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 3947 SELRPN: 2 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 2 atoms have been selected out of 3947 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 3947 SELRPN: 2 atoms have been selected out of 3947 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 3947 SELRPN: 2 atoms have been selected out of 3947 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 3947 SELRPN: 6 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 2 atoms have been selected out of 3947 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 3947 SELRPN: 2 atoms have been selected out of 3947 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 3947 SELRPN: 2 atoms have been selected out of 3947 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 3947 SELRPN: 2 atoms have been selected out of 3947 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 3947 SELRPN: 2 atoms have been selected out of 3947 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 3947 SELRPN: 6 atoms have been selected out of 3947 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 3947 SELRPN: 2 atoms have been selected out of 3947 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 3947 SELRPN: 6 atoms have been selected out of 3947 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 3947 SELRPN: 2 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 2 atoms have been selected out of 3947 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 3947 SELRPN: 2 atoms have been selected out of 3947 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 3947 SELRPN: 2 atoms have been selected out of 3947 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 3947 SELRPN: 2 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 2 atoms have been selected out of 3947 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 3947 SELRPN: 2 atoms have been selected out of 3947 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 3947 SELRPN: 2 atoms have been selected out of 3947 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 3947 SELRPN: 2 atoms have been selected out of 3947 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 3947 SELRPN: 2 atoms have been selected out of 3947 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 3947 SELRPN: 6 atoms have been selected out of 3947 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 3947 SELRPN: 2 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 2 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 2 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 2 atoms have been selected out of 3947 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 3947 SELRPN: 2 atoms have been selected out of 3947 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 3947 SELRPN: 2 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 2 atoms have been selected out of 3947 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 3947 SELRPN: 2 atoms have been selected out of 3947 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 3947 SELRPN: 2 atoms have been selected out of 3947 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 3947 SELRPN: 6 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 3 atoms have been selected out of 3947 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 3947 SELRPN: 2 atoms have been selected out of 3947 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 3947 SELRPN: 6 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 2 atoms have been selected out of 3947 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 3947 SELRPN: 6 atoms have been selected out of 3947 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 3947 SELRPN: 2 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 6 atoms have been selected out of 3947 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 3947 SELRPN: 3 atoms have been selected out of 3947 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 3947 SELRPN: 3 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 2 atoms have been selected out of 3947 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 3947 SELRPN: 2 atoms have been selected out of 3947 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 3947 SELRPN: 6 atoms have been selected out of 3947 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 3947 SELRPN: 2 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 6 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 6 atoms have been selected out of 3947 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 3947 SELRPN: 6 atoms have been selected out of 3947 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 3947 SELRPN: 2 atoms have been selected out of 3947 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 3947 SELRPN: 6 atoms have been selected out of 3947 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 3947 SELRPN: 2 atoms have been selected out of 3947 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 3947 SELRPN: 6 atoms have been selected out of 3947 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 3947 SELRPN: 6 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 2 atoms have been selected out of 3947 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 3947 SELRPN: 6 atoms have been selected out of 3947 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 3947 SELRPN: 2 atoms have been selected out of 3947 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 3947 SELRPN: 2 atoms have been selected out of 3947 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 3947 SELRPN: 6 atoms have been selected out of 3947 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 3947 SELRPN: 2 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 6 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 2 atoms have been selected out of 3947 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 3947 SELRPN: 2 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 2 atoms have been selected out of 3947 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 3947 SELRPN: 6 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 6 atoms have been selected out of 3947 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 3947 SELRPN: 2 atoms have been selected out of 3947 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 3947 SELRPN: 6 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 6 atoms have been selected out of 3947 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 3947 SELRPN: 6 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 2 atoms have been selected out of 3947 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 3947 SELRPN: 2 atoms have been selected out of 3947 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 3947 SELRPN: 2 atoms have been selected out of 3947 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 3947 SELRPN: 2 atoms have been selected out of 3947 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 3947 SELRPN: 2 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 2 atoms have been selected out of 3947 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 3947 SELRPN: 2 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 2 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 2 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 2 atoms have been selected out of 3947 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 3947 SELRPN: 2 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 2 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 2 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 6 atoms have been selected out of 3947 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 3947 SELRPN: 6 atoms have been selected out of 3947 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 3947 SELRPN: 6 atoms have been selected out of 3947 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 3947 SELRPN: 2 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 2 atoms have been selected out of 3947 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 3947 SELRPN: 2 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 6 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 2 atoms have been selected out of 3947 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 3947 SELRPN: 2 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN> (segi " " and resi 2 and name n ) SELRPN: 1 atoms have been selected out of 3947 SELRPN> (segi " " and resi 2 and name ca ) SELRPN: 1 atoms have been selected out of 3947 SELRPN> (segi " " and resi 2 and name c ) SELRPN: 1 atoms have been selected out of 3947 force-constant= 1 -81 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 2 and name n ) SELRPN: 1 atoms have been selected out of 3947 SELRPN> (segi " " and resi 2 and name ca ) SELRPN: 1 atoms have been selected out of 3947 SELRPN> (segi " " and resi 2 and name c ) SELRPN: 1 atoms have been selected out of 3947 SELRPN> (segi " " and resi 3 and name n ) SELRPN: 1 atoms have been selected out of 3947 force-constant= 1 126 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 3 and name c ) SELRPN: 1 atoms have been selected out of 3947 SELRPN> (segi " " and resi 4 and name n ) SELRPN: 1 atoms have been selected out of 3947 SELRPN> (segi " " and resi 4 and name ca ) SELRPN: 1 atoms have been selected out of 3947 SELRPN> (segi " " and resi 4 and name c ) SELRPN: 1 atoms have been selected out of 3947 force-constant= 1 -117 25 2 DIHEDRAL>assign SELRPN> (segi " " and resi 4 and name n ) SELRPN: 1 atoms have been selected out of 3947 SELRPN> (segi " " and resi 4 and name ca ) SELRPN: 1 atoms have been selected out of 3947 SELRPN> (segi " " and resi 4 and name c ) SELRPN: 1 atoms have been selected out of 3947 SELRPN> (segi " " and resi 5 and name n ) SELRPN: 1 atoms have been selected out of 3947 force-constant= 1 142 20 2 DIHEDRAL>assign SELRPN> (segi " " and resi 4 and name c ) SELRPN: 1 atoms have been selected out of 3947 SELRPN> (segi " " and resi 5 and name n ) SELRPN: 1 atoms have been selected out of 3947 SELRPN> (segi " " and resi 5 and name ca ) SELRPN: 1 atoms have been selected out of 3947 SELRPN> (segi " " and resi 5 and name c ) SELRPN: 1 atoms have been selected out of 3947 force-constant= 1 -111 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 5 and name n ) SELRPN: 1 atoms have been selected out of 3947 SELRPN> (segi " " and resi 5 and name ca ) SELRPN: 1 atoms have been selected out of 3947 SELRPN> (segi " " and resi 5 and name c ) SELRPN: 1 atoms have been selected out of 3947 SELRPN> (segi " " and resi 6 and name n ) SELRPN: 1 atoms have been selected out of 3947 force-constant= 1 126 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 5 and name c ) SELRPN: 1 atoms have been selected out of 3947 SELRPN> (segi " " and resi 6 and name n ) SELRPN: 1 atoms have been selected out of 3947 SELRPN> (segi " " and resi 6 and name ca ) SELRPN: 1 atoms have been selected out of 3947 SELRPN> (segi " " and resi 6 and name c ) SELRPN: 1 atoms have been selected out of 3947 force-constant= 1 -92 22 2 DIHEDRAL>assign SELRPN> (segi " " and resi 6 and name n ) SELRPN: 1 atoms have been selected out of 3947 SELRPN> (segi " " and resi 6 and name ca ) SELRPN: 1 atoms have been selected out of 3947 SELRPN> (segi " " and resi 6 and name c ) SELRPN: 1 atoms have been selected out of 3947 SELRPN> (segi " " and resi 7 and name n ) SELRPN: 1 atoms have been selected out of 3947 force-constant= 1 129 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 6 and name c ) SELRPN: 1 atoms have been selected out of 3947 SELRPN> (segi " " and resi 7 and name n ) SELRPN: 1 atoms have been selected out of 3947 SELRPN> (segi " " and resi 7 and name ca ) SELRPN: 1 atoms have been selected out of 3947 SELRPN> (segi " " and resi 7 and name c ) SELRPN: 1 atoms have been selected out of 3947 force-constant= 1 -106 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 7 and name n ) SELRPN: 1 atoms have been selected out of 3947 SELRPN> (segi " " and resi 7 and name ca ) SELRPN: 1 atoms have been selected out of 3947 SELRPN> (segi " " and resi 7 and name c ) SELRPN: 1 atoms have been selected out of 3947 SELRPN> (segi " " and resi 8 and name n ) SELRPN: 1 atoms have been selected out of 3947 force-constant= 1 142 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 7 and name c ) SELRPN: 1 atoms have been selected out of 3947 SELRPN> (segi " " and resi 8 and name n ) SELRPN: 1 atoms have been selected out of 3947 SELRPN> (segi " " and resi 8 and name ca ) SELRPN: 1 atoms have been selected out of 3947 SELRPN> (segi " " and resi 8 and name c ) SELRPN: 1 atoms have been selected out of 3947 force-constant= 1 -129 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 8 and name n ) SELRPN: 1 atoms have been selected out of 3947 SELRPN> (segi " " and resi 8 and name ca ) SELRPN: 1 atoms have been selected out of 3947 SELRPN> (segi " " and resi 8 and name c ) SELRPN: 1 atoms have been selected out of 3947 SELRPN> (segi " " and resi 9 and name n ) SELRPN: 1 atoms have been selected out of 3947 force-constant= 1 133 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 8 and name c ) SELRPN: 1 atoms have been selected out of 3947 SELRPN> (segi " " and resi 9 and name n ) SELRPN: 1 atoms have been selected out of 3947 SELRPN> (segi " " and resi 9 and name ca ) SELRPN: 1 atoms have been selected out of 3947 SELRPN> (segi " " and resi 9 and name c ) SELRPN: 1 atoms have been selected out of 3947 force-constant= 1 -111 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 9 and name n ) SELRPN: 1 atoms have been selected out of 3947 SELRPN> (segi " " and resi 9 and name ca ) SELRPN: 1 atoms have been selected out of 3947 SELRPN> (segi " " and resi 9 and name c ) SELRPN: 1 atoms have been selected out of 3947 SELRPN> (segi " " and resi 10 and name n ) SELRPN: 1 atoms have been selected out of 3947 force-constant= 1 127 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 10 and name c ) SELRPN: 1 atoms have been selected out of 3947 SELRPN> (segi " " and resi 11 and name n ) SELRPN: 1 atoms have been selected out of 3947 SELRPN> (segi " " and resi 11 and name ca ) SELRPN: 1 atoms have been selected out of 3947 SELRPN> (segi " " and resi 11 and name c ) SELRPN: 1 atoms have been selected out of 3947 force-constant= 1 -131 22 2 DIHEDRAL>assign SELRPN> (segi " " and resi 11 and name n ) SELRPN: 1 atoms have been selected out of 3947 SELRPN> (segi " " and resi 11 and name ca ) SELRPN: 1 atoms have been selected out of 3947 SELRPN> (segi " " and resi 11 and name c ) SELRPN: 1 atoms have been selected out of 3947 SELRPN> (segi " " and resi 12 and name n ) SELRPN: 1 atoms have been selected out of 3947 force-constant= 1 155 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 13 and name c ) SELRPN: 1 atoms have been selected out of 3947 SELRPN> (segi " " and resi 14 and name n ) SELRPN: 1 atoms have been selected out of 3947 SELRPN> (segi " " and resi 14 and name ca ) SELRPN: 1 atoms have been selected out of 3947 SELRPN> (segi " " and resi 14 and name c ) SELRPN: 1 atoms have been selected out of 3947 force-constant= 1 -105 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 14 and name n ) SELRPN: 1 atoms have been selected out of 3947 SELRPN> (segi " " and resi 14 and name ca ) SELRPN: 1 atoms have been selected out of 3947 SELRPN> (segi " " and resi 14 and name c ) SELRPN: 1 atoms have been selected out of 3947 SELRPN> (segi " " and resi 15 and name n ) SELRPN: 1 atoms have been selected out of 3947 force-constant= 1 143 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 15 and name c ) SELRPN: 1 atoms have been selected out of 3947 SELRPN> (segi " " and resi 16 and name n ) SELRPN: 1 atoms have been selected out of 3947 SELRPN> (segi " " and resi 16 and name ca ) SELRPN: 1 atoms have been selected out of 3947 SELRPN> (segi " " and resi 16 and name c ) SELRPN: 1 atoms have been selected out of 3947 force-constant= 1 -109 24 2 DIHEDRAL>assign SELRPN> (segi " " and resi 16 and name n ) SELRPN: 1 atoms have been selected out of 3947 SELRPN> (segi " " and resi 16 and name ca ) SELRPN: 1 atoms have been selected out of 3947 SELRPN> (segi " " and resi 16 and name c ) SELRPN: 1 atoms have been selected out of 3947 SELRPN> (segi " " and resi 17 and name n ) SELRPN: 1 atoms have been selected out of 3947 force-constant= 1 125 27 2 DIHEDRAL>assign SELRPN> (segi " " and resi 17 and name n ) SELRPN: 1 atoms have been selected out of 3947 SELRPN> (segi " " and resi 17 and name ca ) SELRPN: 1 atoms have been selected out of 3947 SELRPN> (segi " " and resi 17 and name c ) SELRPN: 1 atoms have been selected out of 3947 SELRPN> (segi " " and resi 18 and name n ) SELRPN: 1 atoms have been selected out of 3947 force-constant= 1 133 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 17 and name c ) SELRPN: 1 atoms have been selected out of 3947 SELRPN> (segi " " and resi 18 and name n ) SELRPN: 1 atoms have been selected out of 3947 SELRPN> (segi " " and resi 18 and name ca ) SELRPN: 1 atoms have been selected out of 3947 SELRPN> (segi " " and resi 18 and name c ) SELRPN: 1 atoms have been selected out of 3947 force-constant= 1 -109 24 2 DIHEDRAL>assign SELRPN> (segi " " and resi 18 and name n ) SELRPN: 1 atoms have been selected out of 3947 SELRPN> (segi " " and resi 18 and name ca ) SELRPN: 1 atoms have been selected out of 3947 SELRPN> (segi " " and resi 18 and name c ) SELRPN: 1 atoms have been selected out of 3947 SELRPN> (segi " " and resi 19 and name n ) SELRPN: 1 atoms have been selected out of 3947 force-constant= 1 141 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 18 and name c ) SELRPN: 1 atoms have been selected out of 3947 SELRPN> (segi " " and resi 19 and name n ) SELRPN: 1 atoms have been selected out of 3947 SELRPN> (segi " " and resi 19 and name ca ) SELRPN: 1 atoms have been selected out of 3947 SELRPN> (segi " " and resi 19 and name c ) SELRPN: 1 atoms have been selected out of 3947 force-constant= 1 -96 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 19 and name n ) SELRPN: 1 atoms have been selected out of 3947 SELRPN> (segi " " and resi 19 and name ca ) SELRPN: 1 atoms have been selected out of 3947 SELRPN> (segi " " and resi 19 and name c ) SELRPN: 1 atoms have been selected out of 3947 SELRPN> (segi " " and resi 20 and name n ) SELRPN: 1 atoms have been selected out of 3947 force-constant= 1 133 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 19 and name c ) SELRPN: 1 atoms have been selected out of 3947 SELRPN> (segi " " and resi 20 and name n ) SELRPN: 1 atoms have been selected out of 3947 SELRPN> (segi " " and resi 20 and name ca ) SELRPN: 1 atoms have been selected out of 3947 SELRPN> (segi " " and resi 20 and name c ) SELRPN: 1 atoms have been selected out of 3947 force-constant= 1 -137 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 20 and name n ) SELRPN: 1 atoms have been selected out of 3947 SELRPN> (segi " " and resi 20 and name ca ) SELRPN: 1 atoms have been selected out of 3947 SELRPN> (segi " " and resi 20 and name c ) SELRPN: 1 atoms have been selected out of 3947 SELRPN> (segi " " and resi 21 and name n ) SELRPN: 1 atoms have been selected out of 3947 force-constant= 1 146 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 20 and name c ) SELRPN: 1 atoms have been selected out of 3947 SELRPN> (segi " " and resi 21 and name n ) SELRPN: 1 atoms have been selected out of 3947 SELRPN> (segi " " and resi 21 and name ca ) SELRPN: 1 atoms have been selected out of 3947 SELRPN> (segi " " and resi 21 and name c ) SELRPN: 1 atoms have been selected out of 3947 force-constant= 1 -105 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 21 and name n ) SELRPN: 1 atoms have been selected out of 3947 SELRPN> (segi " " and resi 21 and name ca ) SELRPN: 1 atoms have been selected out of 3947 SELRPN> (segi " " and resi 21 and name c ) SELRPN: 1 atoms have been selected out of 3947 SELRPN> (segi " " and resi 22 and name n ) SELRPN: 1 atoms have been selected out of 3947 force-constant= 1 133 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 21 and name c ) SELRPN: 1 atoms have been selected out of 3947 SELRPN> (segi " " and resi 22 and name n ) SELRPN: 1 atoms have been selected out of 3947 SELRPN> (segi " " and resi 22 and name ca ) SELRPN: 1 atoms have been selected out of 3947 SELRPN> (segi " " and resi 22 and name c ) SELRPN: 1 atoms have been selected out of 3947 force-constant= 1 -140 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 22 and name n ) SELRPN: 1 atoms have been selected out of 3947 SELRPN> (segi " " and resi 22 and name ca ) SELRPN: 1 atoms have been selected out of 3947 SELRPN> (segi " " and resi 22 and name c ) SELRPN: 1 atoms have been selected out of 3947 SELRPN> (segi " " and resi 23 and name n ) SELRPN: 1 atoms have been selected out of 3947 force-constant= 1 151 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 23 and name n ) SELRPN: 1 atoms have been selected out of 3947 SELRPN> (segi " " and resi 23 and name ca ) SELRPN: 1 atoms have been selected out of 3947 SELRPN> (segi " " and resi 23 and name c ) SELRPN: 1 atoms have been selected out of 3947 SELRPN> (segi " " and resi 24 and name n ) SELRPN: 1 atoms have been selected out of 3947 force-constant= 1 132 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 26 and name c ) SELRPN: 1 atoms have been selected out of 3947 SELRPN> (segi " " and resi 27 and name n ) SELRPN: 1 atoms have been selected out of 3947 SELRPN> (segi " " and resi 27 and name ca ) SELRPN: 1 atoms have been selected out of 3947 SELRPN> (segi " " and resi 27 and name c ) SELRPN: 1 atoms have been selected out of 3947 force-constant= 1 -109 25 2 DIHEDRAL>assign SELRPN> (segi " " and resi 27 and name n ) SELRPN: 1 atoms have been selected out of 3947 SELRPN> (segi " " and resi 27 and name ca ) SELRPN: 1 atoms have been selected out of 3947 SELRPN> (segi " " and resi 27 and name c ) SELRPN: 1 atoms have been selected out of 3947 SELRPN> (segi " " and resi 28 and name n ) SELRPN: 1 atoms have been selected out of 3947 force-constant= 1 150 35 2 DIHEDRAL>assign SELRPN> (segi " " and resi 27 and name c ) SELRPN: 1 atoms have been selected out of 3947 SELRPN> (segi " " and resi 28 and name n ) SELRPN: 1 atoms have been selected out of 3947 SELRPN> (segi " " and resi 28 and name ca ) SELRPN: 1 atoms have been selected out of 3947 SELRPN> (segi " " and resi 28 and name c ) SELRPN: 1 atoms have been selected out of 3947 force-constant= 1 -63 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 28 and name n ) SELRPN: 1 atoms have been selected out of 3947 SELRPN> (segi " " and resi 28 and name ca ) SELRPN: 1 atoms have been selected out of 3947 SELRPN> (segi " " and resi 28 and name c ) SELRPN: 1 atoms have been selected out of 3947 SELRPN> (segi " " and resi 29 and name n ) SELRPN: 1 atoms have been selected out of 3947 force-constant= 1 -33 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 28 and name c ) SELRPN: 1 atoms have been selected out of 3947 SELRPN> (segi " " and resi 29 and name n ) SELRPN: 1 atoms have been selected out of 3947 SELRPN> (segi " " and resi 29 and name ca ) SELRPN: 1 atoms have been selected out of 3947 SELRPN> (segi " " and resi 29 and name c ) SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN> (segi " " and resi 29 and name ca ) SELRPN: 1 atoms have been selected out of 3947 SELRPN> (segi " " and resi 29 and name c ) SELRPN: 1 atoms have been selected out of 3947 SELRPN> (segi " " and resi 30 and name n ) SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN> (segi " " and resi 30 and name n ) SELRPN: 1 atoms have been selected out of 3947 SELRPN> (segi " " and resi 30 and name ca ) SELRPN: 1 atoms have been selected out of 3947 SELRPN> (segi " " and resi 30 and name c ) SELRPN: 1 atoms have been selected out of 3947 force-constant= 1 -66 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 30 and name n ) SELRPN: 1 atoms have been selected out of 3947 SELRPN> (segi " " and resi 30 and name ca ) SELRPN: 1 atoms have been selected out of 3947 SELRPN> (segi " " and resi 30 and name c ) SELRPN: 1 atoms have been selected out of 3947 SELRPN> (segi " " and resi 31 and name n ) SELRPN: 1 atoms have been selected out of 3947 force-constant= 1 -35 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 30 and name c ) SELRPN: 1 atoms have been selected out of 3947 SELRPN> (segi " " and resi 31 and name n ) SELRPN: 1 atoms have been selected out of 3947 SELRPN> (segi " " and resi 31 and name ca ) SELRPN: 1 atoms have been selected out of 3947 SELRPN> (segi " " and resi 31 and name c ) SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN> (segi " " and resi 31 and name ca ) SELRPN: 1 atoms have been selected out of 3947 SELRPN> (segi " " and resi 31 and name c ) SELRPN: 1 atoms have been selected out of 3947 SELRPN> (segi " " and resi 32 and name n ) SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN> (segi " " and resi 32 and name n ) SELRPN: 1 atoms have been selected out of 3947 SELRPN> (segi " " and resi 32 and name ca ) SELRPN: 1 atoms have been selected out of 3947 SELRPN> (segi " " and resi 32 and name c ) SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN> (segi " " and resi 32 and name ca ) SELRPN: 1 atoms have been selected out of 3947 SELRPN> (segi " " and resi 32 and name c ) SELRPN: 1 atoms have been selected out of 3947 SELRPN> (segi " " and resi 33 and name n ) SELRPN: 1 atoms have been selected out of 3947 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 3947 SELRPN> (segi " " and resi 33 and name n ) SELRPN: 1 atoms have been selected out of 3947 SELRPN> (segi " " and resi 33 and name ca ) SELRPN: 1 atoms have been selected out of 3947 SELRPN> (segi " " and resi 33 and name c ) SELRPN: 1 atoms have been selected out of 3947 force-constant= 1 -69 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 33 and name n ) SELRPN: 1 atoms have been selected out of 3947 SELRPN> (segi " " and resi 33 and name ca ) SELRPN: 1 atoms have been selected out of 3947 SELRPN> (segi " " and resi 33 and name c ) SELRPN: 1 atoms have been selected out of 3947 SELRPN> (segi " " and resi 34 and name n ) SELRPN: 1 atoms have been selected out of 3947 force-constant= 1 -35 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 33 and name c ) SELRPN: 1 atoms have been selected out of 3947 SELRPN> (segi " " and resi 34 and name n ) SELRPN: 1 atoms have been selected out of 3947 SELRPN> (segi " " and resi 34 and name ca ) SELRPN: 1 atoms have been selected out of 3947 SELRPN> (segi " " and resi 34 and name c ) SELRPN: 1 atoms have been selected out of 3947 force-constant= 1 -74 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 34 and name n ) SELRPN: 1 atoms have been selected out of 3947 SELRPN> (segi " " and resi 34 and name ca ) SELRPN: 1 atoms have been selected out of 3947 SELRPN> (segi " " and resi 34 and name c ) SELRPN: 1 atoms have been selected out of 3947 SELRPN> (segi " " and resi 35 and name n ) SELRPN: 1 atoms have been selected out of 3947 force-constant= 1 -32 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 34 and name c ) SELRPN: 1 atoms have been selected out of 3947 SELRPN> (segi " " and resi 35 and name n ) SELRPN: 1 atoms have been selected out of 3947 SELRPN> (segi " " and resi 35 and name ca ) SELRPN: 1 atoms have been selected out of 3947 SELRPN> (segi " " and resi 35 and name c ) SELRPN: 1 atoms have been selected out of 3947 force-constant= 1 -67 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 35 and name n ) SELRPN: 1 atoms have been selected out of 3947 SELRPN> (segi " " and resi 35 and name ca ) SELRPN: 1 atoms have been selected out of 3947 SELRPN> (segi " " and resi 35 and name c ) SELRPN: 1 atoms have been selected out of 3947 SELRPN> (segi " " and resi 36 and name n ) SELRPN: 1 atoms have been selected out of 3947 force-constant= 1 -40 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 35 and name c ) SELRPN: 1 atoms have been selected out of 3947 SELRPN> (segi " " and resi 36 and name n ) SELRPN: 1 atoms have been selected out of 3947 SELRPN> (segi " " and resi 36 and name ca ) SELRPN: 1 atoms have been selected out of 3947 SELRPN> (segi " " and resi 36 and name c ) SELRPN: 1 atoms have been selected out of 3947 force-constant= 1 -65 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 36 and name n ) SELRPN: 1 atoms have been selected out of 3947 SELRPN> (segi " " and resi 36 and name ca ) SELRPN: 1 atoms have been selected out of 3947 SELRPN> (segi " " and resi 36 and name c ) SELRPN: 1 atoms have been selected out of 3947 SELRPN> (segi " " and resi 37 and name n ) SELRPN: 1 atoms have been selected out of 3947 force-constant= 1 -42 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 36 and name c ) SELRPN: 1 atoms have been selected out of 3947 SELRPN> (segi " " and resi 37 and name n ) SELRPN: 1 atoms have been selected out of 3947 SELRPN> (segi " " and resi 37 and name ca ) SELRPN: 1 atoms have been selected out of 3947 SELRPN> (segi " " and resi 37 and name c ) SELRPN: 1 atoms have been selected out of 3947 force-constant= 1 -65 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 37 and name n ) SELRPN: 1 atoms have been selected out of 3947 SELRPN> (segi " " and resi 37 and name ca ) SELRPN: 1 atoms have been selected out of 3947 SELRPN> (segi " " and resi 37 and name c ) SELRPN: 1 atoms have been selected out of 3947 SELRPN> (segi " " and resi 38 and name n ) SELRPN: 1 atoms have been selected out of 3947 force-constant= 1 -36 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 37 and name c ) SELRPN: 1 atoms have been selected out of 3947 SELRPN> (segi " " and resi 38 and name n ) SELRPN: 1 atoms have been selected out of 3947 SELRPN> (segi " " and resi 38 and name ca ) SELRPN: 1 atoms have been selected out of 3947 SELRPN> (segi " " and resi 38 and name c ) SELRPN: 1 atoms have been selected out of 3947 force-constant= 1 -73 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 38 and name n ) SELRPN: 1 atoms have been selected out of 3947 SELRPN> (segi " " and resi 38 and name ca ) SELRPN: 1 atoms have been selected out of 3947 SELRPN> (segi " " and resi 38 and name c ) SELRPN: 1 atoms have been selected out of 3947 SELRPN> (segi " " and resi 39 and name n ) SELRPN: 1 atoms have been selected out of 3947 force-constant= 1 -31 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 38 and name c ) SELRPN: 1 atoms have been selected out of 3947 SELRPN> (segi " " and resi 39 and name n ) SELRPN: 1 atoms have been selected out of 3947 SELRPN> (segi " " and resi 39 and name ca ) SELRPN: 1 atoms have been selected out of 3947 SELRPN> (segi " " and resi 39 and name c ) SELRPN: 1 atoms have been selected out of 3947 force-constant= 1 -98 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 39 and name n ) SELRPN: 1 atoms have been selected out of 3947 SELRPN> (segi " " and resi 39 and name ca ) SELRPN: 1 atoms have been selected out of 3947 SELRPN> (segi " " and resi 39 and name c ) SELRPN: 1 atoms have been selected out of 3947 SELRPN> (segi " " and resi 40 and name n ) SELRPN: 1 atoms have been selected out of 3947 force-constant= 1 -3 24 2 DIHEDRAL>assign SELRPN> (segi " " and resi 42 and name c ) SELRPN: 1 atoms have been selected out of 3947 SELRPN> (segi " " and resi 43 and name n ) SELRPN: 1 atoms have been selected out of 3947 SELRPN> (segi " " and resi 43 and name ca ) SELRPN: 1 atoms have been selected out of 3947 SELRPN> (segi " " and resi 43 and name c ) SELRPN: 1 atoms have been selected out of 3947 force-constant= 1 -74 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 43 and name n ) SELRPN: 1 atoms have been selected out of 3947 SELRPN> (segi " " and resi 43 and name ca ) SELRPN: 1 atoms have been selected out of 3947 SELRPN> (segi " " and resi 43 and name c ) SELRPN: 1 atoms have been selected out of 3947 SELRPN> (segi " " and resi 44 and name n ) SELRPN: 1 atoms have been selected out of 3947 force-constant= 1 -30 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 43 and name c ) SELRPN: 1 atoms have been selected out of 3947 SELRPN> (segi " " and resi 44 and name n ) SELRPN: 1 atoms have been selected out of 3947 SELRPN> (segi " " and resi 44 and name ca ) SELRPN: 1 atoms have been selected out of 3947 SELRPN> (segi " " and resi 44 and name c ) SELRPN: 1 atoms have been selected out of 3947 force-constant= 1 -79 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 44 and name n ) SELRPN: 1 atoms have been selected out of 3947 SELRPN> (segi " " and resi 44 and name ca ) SELRPN: 1 atoms have been selected out of 3947 SELRPN> (segi " " and resi 44 and name c ) SELRPN: 1 atoms have been selected out of 3947 SELRPN> (segi " " and resi 45 and name n ) SELRPN: 1 atoms have been selected out of 3947 force-constant= 1 -23 22 2 DIHEDRAL>assign SELRPN> (segi " " and resi 45 and name c ) SELRPN: 1 atoms have been selected out of 3947 SELRPN> (segi " " and resi 46 and name n ) SELRPN: 1 atoms have been selected out of 3947 SELRPN> (segi " " and resi 46 and name ca ) SELRPN: 1 atoms have been selected out of 3947 SELRPN> (segi " " and resi 46 and name c ) SELRPN: 1 atoms have been selected out of 3947 force-constant= 1 -120 23 2 DIHEDRAL>assign SELRPN> (segi " " and resi 46 and name n ) SELRPN: 1 atoms have been selected out of 3947 SELRPN> (segi " " and resi 46 and name ca ) SELRPN: 1 atoms have been selected out of 3947 SELRPN> (segi " " and resi 46 and name c ) SELRPN: 1 atoms have been selected out of 3947 SELRPN> (segi " " and resi 47 and name n ) SELRPN: 1 atoms have been selected out of 3947 force-constant= 1 133 20 2 DIHEDRAL>assign SELRPN> (segi " " and resi 46 and name c ) SELRPN: 1 atoms have been selected out of 3947 SELRPN> (segi " " and resi 47 and name n ) SELRPN: 1 atoms have been selected out of 3947 SELRPN> (segi " " and resi 47 and name ca ) SELRPN: 1 atoms have been selected out of 3947 SELRPN> (segi " " and resi 47 and name c ) SELRPN: 1 atoms have been selected out of 3947 force-constant= 1 -112 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 47 and name n ) SELRPN: 1 atoms have been selected out of 3947 SELRPN> (segi " " and resi 47 and name ca ) SELRPN: 1 atoms have been selected out of 3947 SELRPN> (segi " " and resi 47 and name c ) SELRPN: 1 atoms have been selected out of 3947 SELRPN> (segi " " and resi 48 and name n ) SELRPN: 1 atoms have been selected out of 3947 force-constant= 1 131 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 47 and name c ) SELRPN: 1 atoms have been selected out of 3947 SELRPN> (segi " " and resi 48 and name n ) SELRPN: 1 atoms have been selected out of 3947 SELRPN> (segi " " and resi 48 and name ca ) SELRPN: 1 atoms have been selected out of 3947 SELRPN> (segi " " and resi 48 and name c ) SELRPN: 1 atoms have been selected out of 3947 force-constant= 1 -108 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 48 and name n ) SELRPN: 1 atoms have been selected out of 3947 SELRPN> (segi " " and resi 48 and name ca ) SELRPN: 1 atoms have been selected out of 3947 SELRPN> (segi " " and resi 48 and name c ) SELRPN: 1 atoms have been selected out of 3947 SELRPN> (segi " " and resi 49 and name n ) SELRPN: 1 atoms have been selected out of 3947 force-constant= 1 130 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 48 and name c ) SELRPN: 1 atoms have been selected out of 3947 SELRPN> (segi " " and resi 49 and name n ) SELRPN: 1 atoms have been selected out of 3947 SELRPN> (segi " " and resi 49 and name ca ) SELRPN: 1 atoms have been selected out of 3947 SELRPN> (segi " " and resi 49 and name c ) SELRPN: 1 atoms have been selected out of 3947 force-constant= 1 -128 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 49 and name n ) SELRPN: 1 atoms have been selected out of 3947 SELRPN> (segi " " and resi 49 and name ca ) SELRPN: 1 atoms have been selected out of 3947 SELRPN> (segi " " and resi 49 and name c ) SELRPN: 1 atoms have been selected out of 3947 SELRPN> (segi " " and resi 50 and name n ) SELRPN: 1 atoms have been selected out of 3947 force-constant= 1 150 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 49 and name c ) SELRPN: 1 atoms have been selected out of 3947 SELRPN> (segi " " and resi 50 and name n ) SELRPN: 1 atoms have been selected out of 3947 SELRPN> (segi " " and resi 50 and name ca ) SELRPN: 1 atoms have been selected out of 3947 SELRPN> (segi " " and resi 50 and name c ) SELRPN: 1 atoms have been selected out of 3947 force-constant= 1 -123 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 50 and name n ) SELRPN: 1 atoms have been selected out of 3947 SELRPN> (segi " " and resi 50 and name ca ) SELRPN: 1 atoms have been selected out of 3947 SELRPN> (segi " " and resi 50 and name c ) SELRPN: 1 atoms have been selected out of 3947 SELRPN> (segi " " and resi 51 and name n ) SELRPN: 1 atoms have been selected out of 3947 force-constant= 1 121 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 50 and name c ) SELRPN: 1 atoms have been selected out of 3947 SELRPN> (segi " " and resi 51 and name n ) SELRPN: 1 atoms have been selected out of 3947 SELRPN> (segi " " and resi 51 and name ca ) SELRPN: 1 atoms have been selected out of 3947 SELRPN> (segi " " and resi 51 and name c ) SELRPN: 1 atoms have been selected out of 3947 force-constant= 1 -110 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 51 and name n ) SELRPN: 1 atoms have been selected out of 3947 SELRPN> (segi " " and resi 51 and name ca ) SELRPN: 1 atoms have been selected out of 3947 SELRPN> (segi " " and resi 51 and name c ) SELRPN: 1 atoms have been selected out of 3947 SELRPN> (segi " " and resi 52 and name n ) SELRPN: 1 atoms have been selected out of 3947 force-constant= 1 146 23 2 DIHEDRAL>assign SELRPN> (segi " " and resi 56 and name c ) SELRPN: 1 atoms have been selected out of 3947 SELRPN> (segi " " and resi 57 and name n ) SELRPN: 1 atoms have been selected out of 3947 SELRPN> (segi " " and resi 57 and name ca ) SELRPN: 1 atoms have been selected out of 3947 SELRPN> (segi " " and resi 57 and name c ) SELRPN: 1 atoms have been selected out of 3947 force-constant= 1 -70 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 57 and name n ) SELRPN: 1 atoms have been selected out of 3947 SELRPN> (segi " " and resi 57 and name ca ) SELRPN: 1 atoms have been selected out of 3947 SELRPN> (segi " " and resi 57 and name c ) SELRPN: 1 atoms have been selected out of 3947 SELRPN> (segi " " and resi 58 and name n ) SELRPN: 1 atoms have been selected out of 3947 force-constant= 1 131 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 57 and name c ) SELRPN: 1 atoms have been selected out of 3947 SELRPN> (segi " " and resi 58 and name n ) SELRPN: 1 atoms have been selected out of 3947 SELRPN> (segi " " and resi 58 and name ca ) SELRPN: 1 atoms have been selected out of 3947 SELRPN> (segi " " and resi 58 and name c ) SELRPN: 1 atoms have been selected out of 3947 force-constant= 1 -94 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 58 and name n ) SELRPN: 1 atoms have been selected out of 3947 SELRPN> (segi " " and resi 58 and name ca ) SELRPN: 1 atoms have been selected out of 3947 SELRPN> (segi " " and resi 58 and name c ) SELRPN: 1 atoms have been selected out of 3947 SELRPN> (segi " " and resi 59 and name n ) SELRPN: 1 atoms have been selected out of 3947 force-constant= 1 -31 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 59 and name c ) SELRPN: 1 atoms have been selected out of 3947 SELRPN> (segi " " and resi 60 and name n ) SELRPN: 1 atoms have been selected out of 3947 SELRPN> (segi " " and resi 60 and name ca ) SELRPN: 1 atoms have been selected out of 3947 SELRPN> (segi " " and resi 60 and name c ) SELRPN: 1 atoms have been selected out of 3947 force-constant= 1 -112 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 60 and name n ) SELRPN: 1 atoms have been selected out of 3947 SELRPN> (segi " " and resi 60 and name ca ) SELRPN: 1 atoms have been selected out of 3947 SELRPN> (segi " " and resi 60 and name c ) SELRPN: 1 atoms have been selected out of 3947 SELRPN> (segi " " and resi 61 and name n ) SELRPN: 1 atoms have been selected out of 3947 force-constant= 1 132 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 61 and name c ) SELRPN: 1 atoms have been selected out of 3947 SELRPN> (segi " " and resi 62 and name n ) SELRPN: 1 atoms have been selected out of 3947 SELRPN> (segi " " and resi 62 and name ca ) SELRPN: 1 atoms have been selected out of 3947 SELRPN> (segi " " and resi 62 and name c ) SELRPN: 1 atoms have been selected out of 3947 force-constant= 1 93 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 62 and name n ) SELRPN: 1 atoms have been selected out of 3947 SELRPN> (segi " " and resi 62 and name ca ) SELRPN: 1 atoms have been selected out of 3947 SELRPN> (segi " " and resi 62 and name c ) SELRPN: 1 atoms have been selected out of 3947 SELRPN> (segi " " and resi 63 and name n ) SELRPN: 1 atoms have been selected out of 3947 force-constant= 1 8 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 66 and name c ) SELRPN: 1 atoms have been selected out of 3947 SELRPN> (segi " " and resi 67 and name n ) SELRPN: 1 atoms have been selected out of 3947 SELRPN> (segi " " and resi 67 and name ca ) SELRPN: 1 atoms have been selected out of 3947 SELRPN> (segi " " and resi 67 and name c ) SELRPN: 1 atoms have been selected out of 3947 force-constant= 1 -105 29 2 DIHEDRAL>assign SELRPN> (segi " " and resi 67 and name n ) SELRPN: 1 atoms have been selected out of 3947 SELRPN> (segi " " and resi 67 and name ca ) SELRPN: 1 atoms have been selected out of 3947 SELRPN> (segi " " and resi 67 and name c ) SELRPN: 1 atoms have been selected out of 3947 SELRPN> (segi " " and resi 68 and name n ) SELRPN: 1 atoms have been selected out of 3947 force-constant= 1 165 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 67 and name c ) SELRPN: 1 atoms have been selected out of 3947 SELRPN> (segi " " and resi 68 and name n ) SELRPN: 1 atoms have been selected out of 3947 SELRPN> (segi " " and resi 68 and name ca ) SELRPN: 1 atoms have been selected out of 3947 SELRPN> (segi " " and resi 68 and name c ) SELRPN: 1 atoms have been selected out of 3947 force-constant= 1 -61 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 68 and name n ) SELRPN: 1 atoms have been selected out of 3947 SELRPN> (segi " " and resi 68 and name ca ) SELRPN: 1 atoms have been selected out of 3947 SELRPN> (segi " " and resi 68 and name c ) SELRPN: 1 atoms have been selected out of 3947 SELRPN> (segi " " and resi 69 and name n ) SELRPN: 1 atoms have been selected out of 3947 force-constant= 1 -36 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 68 and name c ) SELRPN: 1 atoms have been selected out of 3947 SELRPN> (segi " " and resi 69 and name n ) SELRPN: 1 atoms have been selected out of 3947 SELRPN> (segi " " and resi 69 and name ca ) SELRPN: 1 atoms have been selected out of 3947 SELRPN> (segi " " and resi 69 and name c ) SELRPN: 1 atoms have been selected out of 3947 force-constant= 1 -65 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 69 and name n ) SELRPN: 1 atoms have been selected out of 3947 SELRPN> (segi " " and resi 69 and name ca ) SELRPN: 1 atoms have been selected out of 3947 SELRPN> (segi " " and resi 69 and name c ) SELRPN: 1 atoms have been selected out of 3947 SELRPN> (segi " " and resi 70 and name n ) SELRPN: 1 atoms have been selected out of 3947 force-constant= 1 -37 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 69 and name c ) SELRPN: 1 atoms have been selected out of 3947 SELRPN> (segi " " and resi 70 and name n ) SELRPN: 1 atoms have been selected out of 3947 SELRPN> (segi " " and resi 70 and name ca ) SELRPN: 1 atoms have been selected out of 3947 SELRPN> (segi " " and resi 70 and name c ) SELRPN: 1 atoms have been selected out of 3947 force-constant= 1 -68 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 70 and name n ) SELRPN: 1 atoms have been selected out of 3947 SELRPN> (segi " " and resi 70 and name ca ) SELRPN: 1 atoms have been selected out of 3947 SELRPN> (segi " " and resi 70 and name c ) SELRPN: 1 atoms have been selected out of 3947 SELRPN> (segi " " and resi 71 and name n ) SELRPN: 1 atoms have been selected out of 3947 force-constant= 1 -29 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 70 and name c ) SELRPN: 1 atoms have been selected out of 3947 SELRPN> (segi " " and resi 71 and name n ) SELRPN: 1 atoms have been selected out of 3947 SELRPN> (segi " " and resi 71 and name ca ) SELRPN: 1 atoms have been selected out of 3947 SELRPN> (segi " " and resi 71 and name c ) SELRPN: 1 atoms have been selected out of 3947 force-constant= 1 -89 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 71 and name n ) SELRPN: 1 atoms have been selected out of 3947 SELRPN> (segi " " and resi 71 and name ca ) SELRPN: 1 atoms have been selected out of 3947 SELRPN> (segi " " and resi 71 and name c ) SELRPN: 1 atoms have been selected out of 3947 SELRPN> (segi " " and resi 72 and name n ) SELRPN: 1 atoms have been selected out of 3947 force-constant= 1 3 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 75 and name c ) SELRPN: 1 atoms have been selected out of 3947 SELRPN> (segi " " and resi 76 and name n ) SELRPN: 1 atoms have been selected out of 3947 SELRPN> (segi " " and resi 76 and name ca ) SELRPN: 1 atoms have been selected out of 3947 SELRPN> (segi " " and resi 76 and name c ) SELRPN: 1 atoms have been selected out of 3947 force-constant= 1 86 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 76 and name n ) SELRPN: 1 atoms have been selected out of 3947 SELRPN> (segi " " and resi 76 and name ca ) SELRPN: 1 atoms have been selected out of 3947 SELRPN> (segi " " and resi 76 and name c ) SELRPN: 1 atoms have been selected out of 3947 SELRPN> (segi " " and resi 77 and name n ) SELRPN: 1 atoms have been selected out of 3947 force-constant= 1 1 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 76 and name c ) SELRPN: 1 atoms have been selected out of 3947 SELRPN> (segi " " and resi 77 and name n ) SELRPN: 1 atoms have been selected out of 3947 SELRPN> (segi " " and resi 77 and name ca ) SELRPN: 1 atoms have been selected out of 3947 SELRPN> (segi " " and resi 77 and name c ) SELRPN: 1 atoms have been selected out of 3947 force-constant= 1 -90 28 2 DIHEDRAL>assign SELRPN> (segi " " and resi 77 and name n ) SELRPN: 1 atoms have been selected out of 3947 SELRPN> (segi " " and resi 77 and name ca ) SELRPN: 1 atoms have been selected out of 3947 SELRPN> (segi " " and resi 77 and name c ) SELRPN: 1 atoms have been selected out of 3947 SELRPN> (segi " " and resi 78 and name n ) SELRPN: 1 atoms have been selected out of 3947 force-constant= 1 137 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 77 and name c ) SELRPN: 1 atoms have been selected out of 3947 SELRPN> (segi " " and resi 78 and name n ) SELRPN: 1 atoms have been selected out of 3947 SELRPN> (segi " " and resi 78 and name ca ) SELRPN: 1 atoms have been selected out of 3947 SELRPN> (segi " " and resi 78 and name c ) SELRPN: 1 atoms have been selected out of 3947 force-constant= 1 -122 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 78 and name n ) SELRPN: 1 atoms have been selected out of 3947 SELRPN> (segi " " and resi 78 and name ca ) SELRPN: 1 atoms have been selected out of 3947 SELRPN> (segi " " and resi 78 and name c ) SELRPN: 1 atoms have been selected out of 3947 SELRPN> (segi " " and resi 79 and name n ) SELRPN: 1 atoms have been selected out of 3947 force-constant= 1 138 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 78 and name c ) SELRPN: 1 atoms have been selected out of 3947 SELRPN> (segi " " and resi 79 and name n ) SELRPN: 1 atoms have been selected out of 3947 SELRPN> (segi " " and resi 79 and name ca ) SELRPN: 1 atoms have been selected out of 3947 SELRPN> (segi " " and resi 79 and name c ) SELRPN: 1 atoms have been selected out of 3947 force-constant= 1 -114 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 79 and name n ) SELRPN: 1 atoms have been selected out of 3947 SELRPN> (segi " " and resi 79 and name ca ) SELRPN: 1 atoms have been selected out of 3947 SELRPN> (segi " " and resi 79 and name c ) SELRPN: 1 atoms have been selected out of 3947 SELRPN> (segi " " and resi 80 and name n ) SELRPN: 1 atoms have been selected out of 3947 force-constant= 1 125 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 79 and name c ) SELRPN: 1 atoms have been selected out of 3947 SELRPN> (segi " " and resi 80 and name n ) SELRPN: 1 atoms have been selected out of 3947 SELRPN> (segi " " and resi 80 and name ca ) SELRPN: 1 atoms have been selected out of 3947 SELRPN> (segi " " and resi 80 and name c ) SELRPN: 1 atoms have been selected out of 3947 force-constant= 1 -112 20 2 DIHEDRAL>assign SELRPN> (segi " " and resi 80 and name n ) SELRPN: 1 atoms have been selected out of 3947 SELRPN> (segi " " and resi 80 and name ca ) SELRPN: 1 atoms have been selected out of 3947 SELRPN> (segi " " and resi 80 and name c ) SELRPN: 1 atoms have been selected out of 3947 SELRPN> (segi " " and resi 81 and name n ) SELRPN: 1 atoms have been selected out of 3947 force-constant= 1 132 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 80 and name c ) SELRPN: 1 atoms have been selected out of 3947 SELRPN> (segi " " and resi 81 and name n ) SELRPN: 1 atoms have been selected out of 3947 SELRPN> (segi " " and resi 81 and name ca ) SELRPN: 1 atoms have been selected out of 3947 SELRPN> (segi " " and resi 81 and name c ) SELRPN: 1 atoms have been selected out of 3947 force-constant= 1 -112 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 81 and name n ) SELRPN: 1 atoms have been selected out of 3947 SELRPN> (segi " " and resi 81 and name ca ) SELRPN: 1 atoms have been selected out of 3947 SELRPN> (segi " " and resi 81 and name c ) SELRPN: 1 atoms have been selected out of 3947 SELRPN> (segi " " and resi 82 and name n ) SELRPN: 1 atoms have been selected out of 3947 force-constant= 1 132 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 81 and name c ) SELRPN: 1 atoms have been selected out of 3947 SELRPN> (segi " " and resi 82 and name n ) SELRPN: 1 atoms have been selected out of 3947 SELRPN> (segi " " and resi 82 and name ca ) SELRPN: 1 atoms have been selected out of 3947 SELRPN> (segi " " and resi 82 and name c ) SELRPN: 1 atoms have been selected out of 3947 force-constant= 1 -133 28 2 DIHEDRAL>assign SELRPN> (segi " " and resi 82 and name n ) SELRPN: 1 atoms have been selected out of 3947 SELRPN> (segi " " and resi 82 and name ca ) SELRPN: 1 atoms have been selected out of 3947 SELRPN> (segi " " and resi 82 and name c ) SELRPN: 1 atoms have been selected out of 3947 SELRPN> (segi " " and resi 83 and name n ) SELRPN: 1 atoms have been selected out of 3947 force-constant= 1 148 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 82 and name c ) SELRPN: 1 atoms have been selected out of 3947 SELRPN> (segi " " and resi 83 and name n ) SELRPN: 1 atoms have been selected out of 3947 SELRPN> (segi " " and resi 83 and name ca ) SELRPN: 1 atoms have been selected out of 3947 SELRPN> (segi " " and resi 83 and name c ) SELRPN: 1 atoms have been selected out of 3947 force-constant= 1 -92 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 83 and name n ) SELRPN: 1 atoms have been selected out of 3947 SELRPN> (segi " " and resi 83 and name ca ) SELRPN: 1 atoms have been selected out of 3947 SELRPN> (segi " " and resi 83 and name c ) SELRPN: 1 atoms have been selected out of 3947 SELRPN> (segi " " and resi 84 and name n ) SELRPN: 1 atoms have been selected out of 3947 force-constant= 1 126 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 84 and name c ) SELRPN: 1 atoms have been selected out of 3947 SELRPN> (segi " " and resi 85 and name n ) SELRPN: 1 atoms have been selected out of 3947 SELRPN> (segi " " and resi 85 and name ca ) SELRPN: 1 atoms have been selected out of 3947 SELRPN> (segi " " and resi 85 and name c ) SELRPN: 1 atoms have been selected out of 3947 force-constant= 1 -78 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 85 and name n ) SELRPN: 1 atoms have been selected out of 3947 SELRPN> (segi " " and resi 85 and name ca ) SELRPN: 1 atoms have been selected out of 3947 SELRPN> (segi " " and resi 85 and name c ) SELRPN: 1 atoms have been selected out of 3947 SELRPN> (segi " " and resi 86 and name n ) SELRPN: 1 atoms have been selected out of 3947 force-constant= 1 -9 22 2 DIHEDRAL>assign SELRPN> (segi " " and resi 85 and name c ) SELRPN: 1 atoms have been selected out of 3947 SELRPN> (segi " " and resi 86 and name n ) SELRPN: 1 atoms have been selected out of 3947 SELRPN> (segi " " and resi 86 and name ca ) SELRPN: 1 atoms have been selected out of 3947 SELRPN> (segi " " and resi 86 and name c ) SELRPN: 1 atoms have been selected out of 3947 force-constant= 1 -98 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 86 and name n ) SELRPN: 1 atoms have been selected out of 3947 SELRPN> (segi " " and resi 86 and name ca ) SELRPN: 1 atoms have been selected out of 3947 SELRPN> (segi " " and resi 86 and name c ) SELRPN: 1 atoms have been selected out of 3947 SELRPN> (segi " " and resi 87 and name n ) SELRPN: 1 atoms have been selected out of 3947 force-constant= 1 6 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 87 and name c ) SELRPN: 1 atoms have been selected out of 3947 SELRPN> (segi " " and resi 88 and name n ) SELRPN: 1 atoms have been selected out of 3947 SELRPN> (segi " " and resi 88 and name ca ) SELRPN: 1 atoms have been selected out of 3947 SELRPN> (segi " " and resi 88 and name c ) SELRPN: 1 atoms have been selected out of 3947 force-constant= 1 -82 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 88 and name n ) SELRPN: 1 atoms have been selected out of 3947 SELRPN> (segi " " and resi 88 and name ca ) SELRPN: 1 atoms have been selected out of 3947 SELRPN> (segi " " and resi 88 and name c ) SELRPN: 1 atoms have been selected out of 3947 SELRPN> (segi " " and resi 89 and name n ) SELRPN: 1 atoms have been selected out of 3947 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 $ACCEPT set to 0.000000E+00 (real) X-PLOR> X-PLOR> ! since we do not use SHAKe, increase the water bond angle energy constant X-PLOR> parameter PARRDR> angle (resn tip3) (resn tip3) (resn tip3) 500 TOKEN SELRPN: 2562 atoms have been selected out of 3947 SELRPN: 2562 atoms have been selected out of 3947 SELRPN: 2562 atoms have been selected out of 3947 PARRDR> end X-PLOR> X-PLOR> ! reduce improper and angle force constant for some atoms X-PLOR> evaluate ($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 3947 SELRPN: 1385 atoms have been selected out of 3947 SELRPN: 1385 atoms have been selected out of 3947 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 3947 atoms have been selected out of 3947 SELRPN: 3947 atoms have been selected out of 3947 SELRPN: 3947 atoms have been selected out of 3947 SELRPN: 3947 atoms have been selected out of 3947 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 3947 X-PLOR> minimize powell nstep=40 drop=100 end POWELL: number of degrees of freedom= 7686 NBONDS: generating intra-molecular exclusion list with mode= 5 MAKINB: mode 5 found 10314 exclusions, 3543 interactions(1-4) and 6771 GB exclusions NBONDS: found 384040 intra-atom interactions --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-5863.704 grad(E)=33.151 E(BOND)=1414.700 E(ANGL)=260.127 | | E(DIHE)=650.623 E(IMPR)=16.745 E(VDW )=921.167 E(ELEC)=-9168.914 | | E(HARM)=0.000 E(CDIH)=1.215 E(NCS )=0.000 E(NOE )=40.631 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.0001 ----------------------- | Etotal =-5948.501 grad(E)=32.539 E(BOND)=1420.904 E(ANGL)=268.948 | | E(DIHE)=650.623 E(IMPR)=16.745 E(VDW )=913.061 E(ELEC)=-9260.629 | | E(HARM)=0.000 E(CDIH)=1.215 E(NCS )=0.000 E(NOE )=40.631 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 3 ------ stepsize= 0.0002 ----------------------- | Etotal =-6028.754 grad(E)=32.476 E(BOND)=1483.250 E(ANGL)=356.220 | | E(DIHE)=650.623 E(IMPR)=16.745 E(VDW )=895.261 E(ELEC)=-9472.700 | | E(HARM)=0.000 E(CDIH)=1.215 E(NCS )=0.000 E(NOE )=40.631 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0003 ----------------------- | Etotal =-6151.561 grad(E)=32.103 E(BOND)=1576.486 E(ANGL)=299.492 | | E(DIHE)=650.623 E(IMPR)=16.745 E(VDW )=878.801 E(ELEC)=-9615.555 | | E(HARM)=0.000 E(CDIH)=1.215 E(NCS )=0.000 E(NOE )=40.631 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0004 ----------------------- | Etotal =-6201.687 grad(E)=32.210 E(BOND)=1742.085 E(ANGL)=266.614 | | E(DIHE)=650.623 E(IMPR)=16.745 E(VDW )=861.611 E(ELEC)=-9781.212 | | E(HARM)=0.000 E(CDIH)=1.215 E(NCS )=0.000 E(NOE )=40.631 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= 0.0007 ----------------------- | Etotal =-6372.123 grad(E)=32.078 E(BOND)=1770.802 E(ANGL)=268.822 | | E(DIHE)=650.623 E(IMPR)=16.745 E(VDW )=862.280 E(ELEC)=-9983.241 | | E(HARM)=0.000 E(CDIH)=1.215 E(NCS )=0.000 E(NOE )=40.631 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0013 ----------------------- | Etotal =-6485.352 grad(E)=32.663 E(BOND)=1999.015 E(ANGL)=286.288 | | E(DIHE)=650.623 E(IMPR)=16.745 E(VDW )=874.687 E(ELEC)=-10354.558 | | E(HARM)=0.000 E(CDIH)=1.215 E(NCS )=0.000 E(NOE )=40.631 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= 0.0010 ----------------------- | Etotal =-6755.164 grad(E)=33.643 E(BOND)=1890.769 E(ANGL)=329.860 | | E(DIHE)=650.623 E(IMPR)=16.745 E(VDW )=908.453 E(ELEC)=-10593.461 | | E(HARM)=0.000 E(CDIH)=1.215 E(NCS )=0.000 E(NOE )=40.631 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= 0.0000 ----------------------- | Etotal =-6755.790 grad(E)=33.484 E(BOND)=1890.921 E(ANGL)=320.924 | | E(DIHE)=650.623 E(IMPR)=16.745 E(VDW )=905.932 E(ELEC)=-10582.781 | | E(HARM)=0.000 E(CDIH)=1.215 E(NCS )=0.000 E(NOE )=40.631 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 10 ------ stepsize= 0.0004 ----------------------- | Etotal =-7050.603 grad(E)=32.728 E(BOND)=1864.749 E(ANGL)=314.731 | | E(DIHE)=650.623 E(IMPR)=16.745 E(VDW )=940.642 E(ELEC)=-10879.940 | | E(HARM)=0.000 E(CDIH)=1.215 E(NCS )=0.000 E(NOE )=40.631 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= 0.0000 ----------------------- | Etotal =-7050.988 grad(E)=32.663 E(BOND)=1862.253 E(ANGL)=308.788 | | E(DIHE)=650.623 E(IMPR)=16.745 E(VDW )=938.765 E(ELEC)=-10870.009 | | E(HARM)=0.000 E(CDIH)=1.215 E(NCS )=0.000 E(NOE )=40.631 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= 0.0004 ----------------------- | Etotal =-7165.942 grad(E)=32.241 E(BOND)=1679.464 E(ANGL)=294.398 | | E(DIHE)=650.623 E(IMPR)=16.745 E(VDW )=935.758 E(ELEC)=-10784.775 | | E(HARM)=0.000 E(CDIH)=1.215 E(NCS )=0.000 E(NOE )=40.631 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= -0.0001 ----------------------- | Etotal =-7169.912 grad(E)=32.055 E(BOND)=1699.514 E(ANGL)=283.433 | | E(DIHE)=650.623 E(IMPR)=16.745 E(VDW )=935.980 E(ELEC)=-10798.053 | | E(HARM)=0.000 E(CDIH)=1.215 E(NCS )=0.000 E(NOE )=40.631 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= 0.0003 ----------------------- | Etotal =-7225.051 grad(E)=31.888 E(BOND)=1632.870 E(ANGL)=268.899 | | E(DIHE)=650.623 E(IMPR)=16.745 E(VDW )=934.507 E(ELEC)=-10770.543 | | E(HARM)=0.000 E(CDIH)=1.215 E(NCS )=0.000 E(NOE )=40.631 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 15 ------ stepsize= 0.0002 ----------------------- | Etotal =-7235.927 grad(E)=32.003 E(BOND)=1600.410 E(ANGL)=272.357 | | E(DIHE)=650.623 E(IMPR)=16.745 E(VDW )=933.852 E(ELEC)=-10751.760 | | E(HARM)=0.000 E(CDIH)=1.215 E(NCS )=0.000 E(NOE )=40.631 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 16 ------ stepsize= 0.0006 ----------------------- | Etotal =-7283.428 grad(E)=32.084 E(BOND)=1553.438 E(ANGL)=329.146 | | E(DIHE)=650.623 E(IMPR)=16.745 E(VDW )=925.905 E(ELEC)=-10801.131 | | E(HARM)=0.000 E(CDIH)=1.215 E(NCS )=0.000 E(NOE )=40.631 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 17 ------ stepsize= -0.0001 ----------------------- | Etotal =-7284.389 grad(E)=32.004 E(BOND)=1557.959 E(ANGL)=316.725 | | E(DIHE)=650.623 E(IMPR)=16.745 E(VDW )=926.752 E(ELEC)=-10795.041 | | E(HARM)=0.000 E(CDIH)=1.215 E(NCS )=0.000 E(NOE )=40.631 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 18 ------ stepsize= 0.0005 ----------------------- | Etotal =-7361.457 grad(E)=31.951 E(BOND)=1526.264 E(ANGL)=311.601 | | E(DIHE)=650.623 E(IMPR)=16.745 E(VDW )=921.647 E(ELEC)=-10830.183 | | E(HARM)=0.000 E(CDIH)=1.215 E(NCS )=0.000 E(NOE )=40.631 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 19 ------ stepsize= 0.0011 ----------------------- | Etotal =-7428.401 grad(E)=32.305 E(BOND)=1536.582 E(ANGL)=310.778 | | E(DIHE)=650.623 E(IMPR)=16.745 E(VDW )=918.939 E(ELEC)=-10903.916 | | E(HARM)=0.000 E(CDIH)=1.215 E(NCS )=0.000 E(NOE )=40.631 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 384295 intra-atom interactions --------------- cycle= 20 ------ stepsize= 0.0008 ----------------------- | Etotal =-7579.136 grad(E)=32.473 E(BOND)=1655.797 E(ANGL)=298.185 | | E(DIHE)=650.623 E(IMPR)=16.745 E(VDW )=901.934 E(ELEC)=-11144.266 | | E(HARM)=0.000 E(CDIH)=1.215 E(NCS )=0.000 E(NOE )=40.631 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 21 ------ stepsize= 0.0000 ----------------------- | Etotal =-7579.349 grad(E)=32.514 E(BOND)=1663.255 E(ANGL)=300.177 | | E(DIHE)=650.623 E(IMPR)=16.745 E(VDW )=901.734 E(ELEC)=-11153.729 | | E(HARM)=0.000 E(CDIH)=1.215 E(NCS )=0.000 E(NOE )=40.631 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 22 ------ stepsize= 0.0005 ----------------------- | Etotal =-7640.440 grad(E)=32.431 E(BOND)=1865.299 E(ANGL)=302.648 | | E(DIHE)=650.623 E(IMPR)=16.745 E(VDW )=880.481 E(ELEC)=-11398.082 | | E(HARM)=0.000 E(CDIH)=1.215 E(NCS )=0.000 E(NOE )=40.631 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 23 ------ stepsize= -0.0002 ----------------------- | Etotal =-7673.549 grad(E)=31.933 E(BOND)=1765.452 E(ANGL)=272.025 | | E(DIHE)=650.623 E(IMPR)=16.745 E(VDW )=886.844 E(ELEC)=-11307.085 | | E(HARM)=0.000 E(CDIH)=1.215 E(NCS )=0.000 E(NOE )=40.631 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 24 ------ stepsize= 0.0003 ----------------------- | Etotal =-7705.647 grad(E)=31.860 E(BOND)=1724.078 E(ANGL)=271.317 | | E(DIHE)=650.623 E(IMPR)=16.745 E(VDW )=884.459 E(ELEC)=-11294.717 | | E(HARM)=0.000 E(CDIH)=1.215 E(NCS )=0.000 E(NOE )=40.631 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 25 ------ stepsize= 0.0006 ----------------------- | Etotal =-7726.345 grad(E)=31.946 E(BOND)=1682.489 E(ANGL)=275.376 | | E(DIHE)=650.623 E(IMPR)=16.745 E(VDW )=880.856 E(ELEC)=-11274.281 | | E(HARM)=0.000 E(CDIH)=1.215 E(NCS )=0.000 E(NOE )=40.631 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 26 ------ stepsize= 0.0008 ----------------------- | Etotal =-7761.950 grad(E)=32.316 E(BOND)=1639.488 E(ANGL)=316.203 | | E(DIHE)=650.623 E(IMPR)=16.745 E(VDW )=887.853 E(ELEC)=-11314.709 | | E(HARM)=0.000 E(CDIH)=1.215 E(NCS )=0.000 E(NOE )=40.631 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 27 ------ stepsize= -0.0002 ----------------------- | Etotal =-7766.976 grad(E)=32.068 E(BOND)=1647.219 E(ANGL)=295.283 | | E(DIHE)=650.623 E(IMPR)=16.745 E(VDW )=885.645 E(ELEC)=-11304.338 | | E(HARM)=0.000 E(CDIH)=1.215 E(NCS )=0.000 E(NOE )=40.631 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 28 ------ stepsize= 0.0004 ----------------------- | Etotal =-7824.634 grad(E)=32.033 E(BOND)=1624.312 E(ANGL)=299.123 | | E(DIHE)=650.623 E(IMPR)=16.745 E(VDW )=900.043 E(ELEC)=-11357.326 | | E(HARM)=0.000 E(CDIH)=1.215 E(NCS )=0.000 E(NOE )=40.631 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 29 ------ stepsize= 0.0003 ----------------------- | Etotal =-7837.755 grad(E)=32.197 E(BOND)=1626.328 E(ANGL)=312.099 | | E(DIHE)=650.623 E(IMPR)=16.745 E(VDW )=915.188 E(ELEC)=-11400.585 | | E(HARM)=0.000 E(CDIH)=1.215 E(NCS )=0.000 E(NOE )=40.631 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 30 ------ stepsize= 0.0005 ----------------------- | Etotal =-7877.196 grad(E)=32.221 E(BOND)=1602.363 E(ANGL)=290.542 | | E(DIHE)=650.623 E(IMPR)=16.745 E(VDW )=926.836 E(ELEC)=-11406.152 | | E(HARM)=0.000 E(CDIH)=1.215 E(NCS )=0.000 E(NOE )=40.631 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 31 ------ stepsize= -0.0001 ----------------------- | Etotal =-7886.506 grad(E)=31.933 E(BOND)=1606.591 E(ANGL)=279.172 | | E(DIHE)=650.623 E(IMPR)=16.745 E(VDW )=922.982 E(ELEC)=-11404.466 | | E(HARM)=0.000 E(CDIH)=1.215 E(NCS )=0.000 E(NOE )=40.631 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 32 ------ stepsize= 0.0003 ----------------------- | Etotal =-7921.915 grad(E)=31.863 E(BOND)=1614.374 E(ANGL)=276.274 | | E(DIHE)=650.623 E(IMPR)=16.745 E(VDW )=926.334 E(ELEC)=-11448.112 | | E(HARM)=0.000 E(CDIH)=1.215 E(NCS )=0.000 E(NOE )=40.631 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 33 ------ stepsize= 0.0012 ----------------------- | Etotal =-7972.525 grad(E)=32.126 E(BOND)=1694.282 E(ANGL)=296.648 | | E(DIHE)=650.623 E(IMPR)=16.745 E(VDW )=944.239 E(ELEC)=-11616.910 | | E(HARM)=0.000 E(CDIH)=1.215 E(NCS )=0.000 E(NOE )=40.631 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 34 ------ stepsize= -0.0002 ----------------------- | Etotal =-7974.992 grad(E)=31.997 E(BOND)=1674.625 E(ANGL)=287.942 | | E(DIHE)=650.623 E(IMPR)=16.745 E(VDW )=940.522 E(ELEC)=-11587.296 | | E(HARM)=0.000 E(CDIH)=1.215 E(NCS )=0.000 E(NOE )=40.631 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 35 ------ stepsize= 0.0010 ----------------------- | Etotal =-8022.950 grad(E)=32.332 E(BOND)=1766.116 E(ANGL)=306.956 | | E(DIHE)=650.623 E(IMPR)=16.745 E(VDW )=974.245 E(ELEC)=-11779.483 | | E(HARM)=0.000 E(CDIH)=1.215 E(NCS )=0.000 E(NOE )=40.631 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 36 ------ stepsize= -0.0003 ----------------------- | Etotal =-8031.931 grad(E)=32.042 E(BOND)=1730.069 E(ANGL)=289.443 | | E(DIHE)=650.623 E(IMPR)=16.745 E(VDW )=962.775 E(ELEC)=-11723.432 | | E(HARM)=0.000 E(CDIH)=1.215 E(NCS )=0.000 E(NOE )=40.631 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 37 ------ stepsize= 0.0006 ----------------------- | Etotal =-8106.634 grad(E)=31.889 E(BOND)=1697.527 E(ANGL)=277.145 | | E(DIHE)=650.623 E(IMPR)=16.745 E(VDW )=991.847 E(ELEC)=-11782.367 | | E(HARM)=0.000 E(CDIH)=1.215 E(NCS )=0.000 E(NOE )=40.631 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 384681 intra-atom interactions --------------- cycle= 38 ------ stepsize= 0.0002 ----------------------- | Etotal =-8112.691 grad(E)=31.996 E(BOND)=1695.893 E(ANGL)=282.427 | | E(DIHE)=650.623 E(IMPR)=16.745 E(VDW )=1005.341 E(ELEC)=-11805.567 | | E(HARM)=0.000 E(CDIH)=1.215 E(NCS )=0.000 E(NOE )=40.631 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 39 ------ stepsize= 0.0008 ----------------------- | Etotal =-8148.291 grad(E)=32.123 E(BOND)=1681.493 E(ANGL)=304.358 | | E(DIHE)=650.623 E(IMPR)=16.745 E(VDW )=1046.513 E(ELEC)=-11889.870 | | E(HARM)=0.000 E(CDIH)=1.215 E(NCS )=0.000 E(NOE )=40.631 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 40 ------ stepsize= -0.0003 ----------------------- | Etotal =-8159.158 grad(E)=31.909 E(BOND)=1676.907 E(ANGL)=285.600 | | E(DIHE)=650.623 E(IMPR)=16.745 E(VDW )=1031.831 E(ELEC)=-11862.710 | | E(HARM)=0.000 E(CDIH)=1.215 E(NCS )=0.000 E(NOE )=40.631 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- 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 3947 X-PLOR> vector do (refx=x) (all) SELRPN: 3947 atoms have been selected out of 3947 X-PLOR> vector do (refy=y) (all) SELRPN: 3947 atoms have been selected out of 3947 X-PLOR> vector do (refz=z) (all) SELRPN: 3947 atoms have been selected out of 3947 X-PLOR> restraints harmonic HARMonic> exponent = 2 HARMonic> end X-PLOR> vector do (harmonic = 0) (all) SELRPN: 3947 atoms have been selected out of 3947 X-PLOR> vector do (harmonic = 10) (not name h*) SELRPN: 1549 atoms have been selected out of 3947 X-PLOR> vector do (harmonic = 20.0)(resname ANI and name OO) SELRPN: 0 atoms have been selected out of 3947 X-PLOR> vector do (harmonic = 0.0) (resname ANI and name Z ) SELRPN: 0 atoms have been selected out of 3947 X-PLOR> vector do (harmonic = 0.0) (resname ANI and name X ) SELRPN: 0 atoms have been selected out of 3947 X-PLOR> vector do (harmonic = 0.0) (resname ANI and name Y ) SELRPN: 0 atoms have been selected out of 3947 X-PLOR> X-PLOR> constraints CONS> interaction (not resname ANI) (not resname ANI) SELRPN: 3947 atoms have been selected out of 3947 SELRPN: 3947 atoms have been selected out of 3947 CONS> interaction ( resname ANI) ( resname ANI) SELRPN: 0 atoms have been selected out of 3947 SELRPN: 0 atoms have been selected out of 3947 CONS> end X-PLOR> X-PLOR> minimize powell nstep=40 drop=10 end POWELL: number of degrees of freedom= 11841 NBONDS: generating intra-molecular exclusion list with mode= 5 MAKINB: mode 5 found 10314 exclusions, 3543 interactions(1-4) and 6771 GB exclusions NBONDS: found 384732 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 =-8159.158 grad(E)=31.909 E(BOND)=1676.907 E(ANGL)=285.600 | | E(DIHE)=650.623 E(IMPR)=16.745 E(VDW )=1031.831 E(ELEC)=-11862.710 | | E(HARM)=0.000 E(CDIH)=1.215 E(NCS )=0.000 E(NOE )=40.631 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.0000 ----------------------- | Etotal =-8190.889 grad(E)=31.552 E(BOND)=1646.857 E(ANGL)=284.963 | | E(DIHE)=650.618 E(IMPR)=16.787 E(VDW )=1030.756 E(ELEC)=-11862.657 | | E(HARM)=0.000 E(CDIH)=1.200 E(NCS )=0.000 E(NOE )=40.586 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 3 ------ stepsize= 0.0000 ----------------------- | Etotal =-8460.347 grad(E)=28.337 E(BOND)=1391.650 E(ANGL)=279.826 | | E(DIHE)=650.571 E(IMPR)=17.302 E(VDW )=1021.175 E(ELEC)=-11862.162 | | E(HARM)=0.047 E(CDIH)=1.064 E(NCS )=0.000 E(NOE )=40.180 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 384719 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 4 ------ stepsize= 0.0002 ----------------------- | Etotal =-9544.034 grad(E)=9.402 E(BOND)=368.571 E(ANGL)=281.665 | | E(DIHE)=649.709 E(IMPR)=27.934 E(VDW )=943.814 E(ELEC)=-11856.526 | | E(HARM)=3.712 E(CDIH)=0.357 E(NCS )=0.000 E(NOE )=36.729 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0002 ----------------------- | Etotal =-9703.186 grad(E)=5.742 E(BOND)=280.710 E(ANGL)=263.189 | | E(DIHE)=648.729 E(IMPR)=30.933 E(VDW )=903.261 E(ELEC)=-11867.856 | | E(HARM)=4.159 E(CDIH)=0.320 E(NCS )=0.000 E(NOE )=33.368 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= 0.0001 ----------------------- | Etotal =-9729.001 grad(E)=7.100 E(BOND)=288.845 E(ANGL)=258.509 | | E(DIHE)=648.164 E(IMPR)=32.661 E(VDW )=880.692 E(ELEC)=-11874.554 | | E(HARM)=4.833 E(CDIH)=0.374 E(NCS )=0.000 E(NOE )=31.474 | | 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= 7 ------ stepsize= 0.0004 ----------------------- | Etotal =-9887.666 grad(E)=5.167 E(BOND)=257.434 E(ANGL)=240.815 | | E(DIHE)=646.134 E(IMPR)=36.208 E(VDW )=804.366 E(ELEC)=-11906.039 | | E(HARM)=7.109 E(CDIH)=0.594 E(NCS )=0.000 E(NOE )=25.714 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= 0.0003 ----------------------- | Etotal =-9921.262 grad(E)=7.583 E(BOND)=290.459 E(ANGL)=242.365 | | E(DIHE)=644.752 E(IMPR)=39.879 E(VDW )=756.763 E(ELEC)=-11928.516 | | E(HARM)=9.929 E(CDIH)=1.057 E(NCS )=0.000 E(NOE )=22.051 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= 0.0006 ----------------------- | Etotal =-10129.444 grad(E)=5.769 E(BOND)=262.191 E(ANGL)=244.971 | | E(DIHE)=640.948 E(IMPR)=48.459 E(VDW )=628.823 E(ELEC)=-11993.160 | | E(HARM)=22.150 E(CDIH)=2.954 E(NCS )=0.000 E(NOE )=13.219 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 10 ------ stepsize= 0.0001 ----------------------- | Etotal =-10130.977 grad(E)=6.299 E(BOND)=270.244 E(ANGL)=249.401 | | E(DIHE)=640.626 E(IMPR)=49.547 E(VDW )=618.821 E(ELEC)=-11999.135 | | E(HARM)=23.726 E(CDIH)=3.215 E(NCS )=0.000 E(NOE )=12.578 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 384755 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 11 ------ stepsize= 0.0006 ----------------------- | Etotal =-10259.218 grad(E)=7.044 E(BOND)=264.922 E(ANGL)=261.049 | | E(DIHE)=637.969 E(IMPR)=53.470 E(VDW )=549.023 E(ELEC)=-12077.518 | | E(HARM)=40.313 E(CDIH)=2.952 E(NCS )=0.000 E(NOE )=8.602 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= -0.0001 ----------------------- | Etotal =-10260.568 grad(E)=6.357 E(BOND)=256.172 E(ANGL)=257.640 | | E(DIHE)=638.204 E(IMPR)=52.849 E(VDW )=554.580 E(ELEC)=-12070.292 | | E(HARM)=38.476 E(CDIH)=2.919 E(NCS )=0.000 E(NOE )=8.885 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= 0.0006 ----------------------- | Etotal =-10379.238 grad(E)=5.569 E(BOND)=259.511 E(ANGL)=276.763 | | E(DIHE)=635.500 E(IMPR)=58.961 E(VDW )=499.852 E(ELEC)=-12179.880 | | E(HARM)=60.881 E(CDIH)=2.276 E(NCS )=0.000 E(NOE )=6.897 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= -0.0001 ----------------------- | Etotal =-10380.560 grad(E)=5.040 E(BOND)=250.051 E(ANGL)=273.020 | | E(DIHE)=635.746 E(IMPR)=58.104 E(VDW )=504.304 E(ELEC)=-12169.521 | | E(HARM)=58.444 E(CDIH)=2.274 E(NCS )=0.000 E(NOE )=7.018 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 15 ------ stepsize= 0.0005 ----------------------- | Etotal =-10451.519 grad(E)=4.800 E(BOND)=264.874 E(ANGL)=260.682 | | E(DIHE)=634.071 E(IMPR)=62.886 E(VDW )=478.975 E(ELEC)=-12234.576 | | E(HARM)=73.049 E(CDIH)=1.791 E(NCS )=0.000 E(NOE )=6.728 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 16 ------ stepsize= 0.0000 ----------------------- | Etotal =-10451.789 grad(E)=5.019 E(BOND)=269.169 E(ANGL)=260.553 | | E(DIHE)=633.963 E(IMPR)=63.256 E(VDW )=477.474 E(ELEC)=-12238.839 | | E(HARM)=74.100 E(CDIH)=1.809 E(NCS )=0.000 E(NOE )=6.725 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 17 ------ stepsize= 0.0005 ----------------------- | Etotal =-10523.130 grad(E)=4.421 E(BOND)=274.102 E(ANGL)=239.543 | | E(DIHE)=633.139 E(IMPR)=64.327 E(VDW )=466.837 E(ELEC)=-12294.574 | | E(HARM)=85.400 E(CDIH)=1.010 E(NCS )=0.000 E(NOE )=7.086 | | 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= 18 ------ stepsize= 0.0000 ----------------------- | Etotal =-10523.143 grad(E)=4.479 E(BOND)=274.896 E(ANGL)=239.419 | | E(DIHE)=633.128 E(IMPR)=64.356 E(VDW )=466.713 E(ELEC)=-12295.322 | | E(HARM)=85.567 E(CDIH)=1.006 E(NCS )=0.000 E(NOE )=7.094 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 384768 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 19 ------ stepsize= 0.0005 ----------------------- | Etotal =-10599.179 grad(E)=3.271 E(BOND)=266.730 E(ANGL)=218.254 | | E(DIHE)=632.016 E(IMPR)=63.874 E(VDW )=456.040 E(ELEC)=-12342.820 | | E(HARM)=98.152 E(CDIH)=0.713 E(NCS )=0.000 E(NOE )=7.863 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 20 ------ stepsize= 0.0002 ----------------------- | Etotal =-10608.666 grad(E)=4.423 E(BOND)=279.300 E(ANGL)=216.315 | | E(DIHE)=631.506 E(IMPR)=64.478 E(VDW )=451.849 E(ELEC)=-12366.656 | | E(HARM)=105.376 E(CDIH)=0.755 E(NCS )=0.000 E(NOE )=8.412 | | 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= 21 ------ stepsize= 0.0007 ----------------------- | Etotal =-10640.145 grad(E)=6.066 E(BOND)=275.999 E(ANGL)=215.010 | | E(DIHE)=629.903 E(IMPR)=63.094 E(VDW )=451.716 E(ELEC)=-12415.137 | | E(HARM)=127.541 E(CDIH)=0.937 E(NCS )=0.000 E(NOE )=10.792 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 22 ------ stepsize= -0.0003 ----------------------- | Etotal =-10659.899 grad(E)=3.329 E(BOND)=255.120 E(ANGL)=208.472 | | E(DIHE)=630.485 E(IMPR)=63.049 E(VDW )=450.695 E(ELEC)=-12396.601 | | E(HARM)=118.338 E(CDIH)=0.777 E(NCS )=0.000 E(NOE )=9.766 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 23 ------ stepsize= 0.0004 ----------------------- | Etotal =-10694.885 grad(E)=2.696 E(BOND)=239.089 E(ANGL)=202.862 | | E(DIHE)=629.693 E(IMPR)=62.843 E(VDW )=451.959 E(ELEC)=-12419.306 | | E(HARM)=126.894 E(CDIH)=0.515 E(NCS )=0.000 E(NOE )=10.565 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 24 ------ stepsize= 0.0001 ----------------------- | Etotal =-10696.649 grad(E)=3.302 E(BOND)=240.458 E(ANGL)=202.789 | | E(DIHE)=629.479 E(IMPR)=62.897 E(VDW )=452.568 E(ELEC)=-12425.634 | | E(HARM)=129.483 E(CDIH)=0.502 E(NCS )=0.000 E(NOE )=10.810 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 25 ------ stepsize= 0.0006 ----------------------- | Etotal =-10740.688 grad(E)=3.125 E(BOND)=234.068 E(ANGL)=191.689 | | E(DIHE)=628.178 E(IMPR)=61.625 E(VDW )=450.474 E(ELEC)=-12460.596 | | E(HARM)=142.031 E(CDIH)=0.511 E(NCS )=0.000 E(NOE )=11.332 | | 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= 26 ------ stepsize= 0.0002 ----------------------- | Etotal =-10742.935 grad(E)=3.879 E(BOND)=239.216 E(ANGL)=190.776 | | E(DIHE)=627.817 E(IMPR)=61.505 E(VDW )=450.197 E(ELEC)=-12470.460 | | E(HARM)=145.954 E(CDIH)=0.541 E(NCS )=0.000 E(NOE )=11.518 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 27 ------ stepsize= 0.0005 ----------------------- | Etotal =-10792.783 grad(E)=3.330 E(BOND)=237.415 E(ANGL)=180.290 | | E(DIHE)=625.826 E(IMPR)=60.962 E(VDW )=448.681 E(ELEC)=-12522.541 | | E(HARM)=163.797 E(CDIH)=0.852 E(NCS )=0.000 E(NOE )=11.936 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 28 ------ stepsize= 0.0000 ----------------------- | Etotal =-10793.062 grad(E)=3.579 E(BOND)=239.692 E(ANGL)=180.353 | | E(DIHE)=625.667 E(IMPR)=61.000 E(VDW )=448.678 E(ELEC)=-12526.736 | | E(HARM)=165.386 E(CDIH)=0.907 E(NCS )=0.000 E(NOE )=11.990 | | 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= 29 ------ stepsize= 0.0006 ----------------------- | Etotal =-10829.849 grad(E)=3.127 E(BOND)=258.248 E(ANGL)=186.738 | | E(DIHE)=623.509 E(IMPR)=63.555 E(VDW )=445.004 E(ELEC)=-12613.630 | | E(HARM)=192.727 E(CDIH)=1.172 E(NCS )=0.000 E(NOE )=12.828 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 30 ------ stepsize= 0.0000 ----------------------- | Etotal =-10829.850 grad(E)=3.112 E(BOND)=257.944 E(ANGL)=186.650 | | E(DIHE)=623.524 E(IMPR)=63.534 E(VDW )=445.019 E(ELEC)=-12613.039 | | E(HARM)=192.528 E(CDIH)=1.169 E(NCS )=0.000 E(NOE )=12.820 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 31 ------ stepsize= 0.0006 ----------------------- | Etotal =-10860.154 grad(E)=3.343 E(BOND)=259.739 E(ANGL)=182.669 | | E(DIHE)=622.108 E(IMPR)=63.141 E(VDW )=442.443 E(ELEC)=-12652.550 | | E(HARM)=208.396 E(CDIH)=0.823 E(NCS )=0.000 E(NOE )=13.077 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 32 ------ stepsize= 0.0000 ----------------------- | Etotal =-10860.241 grad(E)=3.170 E(BOND)=258.367 E(ANGL)=182.635 | | E(DIHE)=622.178 E(IMPR)=63.151 E(VDW )=442.535 E(ELEC)=-12650.547 | | E(HARM)=207.553 E(CDIH)=0.829 E(NCS )=0.000 E(NOE )=13.058 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 33 ------ stepsize= 0.0005 ----------------------- | Etotal =-10894.543 grad(E)=2.799 E(BOND)=259.096 E(ANGL)=183.044 | | E(DIHE)=620.632 E(IMPR)=63.059 E(VDW )=439.304 E(ELEC)=-12696.717 | | E(HARM)=223.232 E(CDIH)=0.611 E(NCS )=0.000 E(NOE )=13.196 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 384830 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 34 ------ stepsize= 0.0001 ----------------------- | Etotal =-10895.098 grad(E)=3.179 E(BOND)=262.286 E(ANGL)=183.991 | | E(DIHE)=620.414 E(IMPR)=63.090 E(VDW )=439.000 E(ELEC)=-12703.379 | | E(HARM)=225.636 E(CDIH)=0.623 E(NCS )=0.000 E(NOE )=13.240 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 35 ------ stepsize= 0.0006 ----------------------- | Etotal =-10929.937 grad(E)=3.079 E(BOND)=257.723 E(ANGL)=188.679 | | E(DIHE)=619.232 E(IMPR)=61.958 E(VDW )=434.829 E(ELEC)=-12743.998 | | E(HARM)=238.179 E(CDIH)=0.475 E(NCS )=0.000 E(NOE )=12.986 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 36 ------ stepsize= 0.0000 ----------------------- | Etotal =-10929.938 grad(E)=3.065 E(BOND)=257.638 E(ANGL)=188.620 | | E(DIHE)=619.237 E(IMPR)=61.961 E(VDW )=434.843 E(ELEC)=-12743.817 | | E(HARM)=238.119 E(CDIH)=0.474 E(NCS )=0.000 E(NOE )=12.987 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 37 ------ stepsize= 0.0006 ----------------------- | Etotal =-10965.535 grad(E)=2.656 E(BOND)=247.375 E(ANGL)=187.451 | | E(DIHE)=617.990 E(IMPR)=61.181 E(VDW )=431.531 E(ELEC)=-12774.005 | | E(HARM)=249.746 E(CDIH)=0.475 E(NCS )=0.000 E(NOE )=12.720 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 38 ------ stepsize= 0.0001 ----------------------- | Etotal =-10966.026 grad(E)=2.984 E(BOND)=248.968 E(ANGL)=188.154 | | E(DIHE)=617.833 E(IMPR)=61.147 E(VDW )=431.222 E(ELEC)=-12777.989 | | E(HARM)=251.423 E(CDIH)=0.497 E(NCS )=0.000 E(NOE )=12.719 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 39 ------ stepsize= 0.0007 ----------------------- | Etotal =-10993.493 grad(E)=3.361 E(BOND)=250.840 E(ANGL)=195.097 | | E(DIHE)=616.702 E(IMPR)=61.254 E(VDW )=430.401 E(ELEC)=-12827.038 | | E(HARM)=266.153 E(CDIH)=0.376 E(NCS )=0.000 E(NOE )=12.724 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 40 ------ stepsize= -0.0001 ----------------------- | Etotal =-10994.682 grad(E)=2.750 E(BOND)=246.292 E(ANGL)=192.796 | | E(DIHE)=616.883 E(IMPR)=61.163 E(VDW )=430.402 E(ELEC)=-12818.735 | | E(HARM)=263.474 E(CDIH)=0.361 E(NCS )=0.000 E(NOE )=12.681 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum X-PLOR> vector do (refx=x) (not resname ANI) SELRPN: 3947 atoms have been selected out of 3947 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 3947 atoms have been selected out of 3947 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 3947 atoms have been selected out of 3947 X-PLOR> minimize powell nstep=40 drop=10 end POWELL: number of degrees of freedom= 11841 --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-11258.156 grad(E)=2.771 E(BOND)=246.292 E(ANGL)=192.796 | | E(DIHE)=616.883 E(IMPR)=61.163 E(VDW )=430.402 E(ELEC)=-12818.735 | | E(HARM)=0.000 E(CDIH)=0.361 E(NCS )=0.000 E(NOE )=12.681 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.0001 ----------------------- | Etotal =-11266.378 grad(E)=1.932 E(BOND)=241.213 E(ANGL)=191.073 | | E(DIHE)=616.860 E(IMPR)=60.876 E(VDW )=430.639 E(ELEC)=-12820.025 | | E(HARM)=0.008 E(CDIH)=0.364 E(NCS )=0.000 E(NOE )=12.614 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 3 ------ stepsize= 0.0002 ----------------------- | Etotal =-11272.198 grad(E)=2.076 E(BOND)=240.046 E(ANGL)=188.846 | | E(DIHE)=616.819 E(IMPR)=60.370 E(VDW )=431.084 E(ELEC)=-12822.361 | | E(HARM)=0.063 E(CDIH)=0.434 E(NCS )=0.000 E(NOE )=12.501 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0003 ----------------------- | Etotal =-11284.758 grad(E)=1.569 E(BOND)=239.114 E(ANGL)=183.664 | | E(DIHE)=616.685 E(IMPR)=60.377 E(VDW )=432.287 E(ELEC)=-12829.701 | | E(HARM)=0.146 E(CDIH)=0.406 E(NCS )=0.000 E(NOE )=12.264 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0005 ----------------------- | Etotal =-11291.577 grad(E)=2.372 E(BOND)=246.589 E(ANGL)=178.149 | | E(DIHE)=616.496 E(IMPR)=60.499 E(VDW )=434.187 E(ELEC)=-12840.485 | | E(HARM)=0.409 E(CDIH)=0.601 E(NCS )=0.000 E(NOE )=11.978 | | 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= 6 ------ stepsize= 0.0006 ----------------------- | Etotal =-11313.190 grad(E)=2.396 E(BOND)=255.221 E(ANGL)=169.204 | | E(DIHE)=616.100 E(IMPR)=60.480 E(VDW )=436.628 E(ELEC)=-12864.671 | | E(HARM)=1.276 E(CDIH)=1.053 E(NCS )=0.000 E(NOE )=11.519 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0001 ----------------------- | Etotal =-11313.464 grad(E)=2.678 E(BOND)=257.812 E(ANGL)=168.808 | | E(DIHE)=616.051 E(IMPR)=60.525 E(VDW )=436.991 E(ELEC)=-12867.724 | | E(HARM)=1.433 E(CDIH)=1.158 E(NCS )=0.000 E(NOE )=11.481 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= 0.0005 ----------------------- | Etotal =-11335.815 grad(E)=2.210 E(BOND)=262.110 E(ANGL)=169.096 | | E(DIHE)=615.542 E(IMPR)=61.526 E(VDW )=437.741 E(ELEC)=-12897.380 | | E(HARM)=3.279 E(CDIH)=1.097 E(NCS )=0.000 E(NOE )=11.172 | | 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= 9 ------ stepsize= 0.0000 ----------------------- | Etotal =-11335.825 grad(E)=2.256 E(BOND)=262.503 E(ANGL)=169.219 | | E(DIHE)=615.532 E(IMPR)=61.555 E(VDW )=437.766 E(ELEC)=-12898.002 | | E(HARM)=3.329 E(CDIH)=1.103 E(NCS )=0.000 E(NOE )=11.169 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 10 ------ stepsize= 0.0005 ----------------------- | Etotal =-11354.187 grad(E)=2.021 E(BOND)=259.812 E(ANGL)=174.718 | | E(DIHE)=614.975 E(IMPR)=62.161 E(VDW )=437.810 E(ELEC)=-12920.962 | | E(HARM)=5.313 E(CDIH)=0.953 E(NCS )=0.000 E(NOE )=11.033 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= 0.0001 ----------------------- | Etotal =-11354.675 grad(E)=2.365 E(BOND)=261.601 E(ANGL)=176.267 | | E(DIHE)=614.871 E(IMPR)=62.302 E(VDW )=437.864 E(ELEC)=-12925.368 | | E(HARM)=5.770 E(CDIH)=0.998 E(NCS )=0.000 E(NOE )=11.020 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= 0.0006 ----------------------- | Etotal =-11376.958 grad(E)=2.288 E(BOND)=250.479 E(ANGL)=182.741 | | E(DIHE)=614.059 E(IMPR)=62.887 E(VDW )=439.257 E(ELEC)=-12946.803 | | E(HARM)=9.263 E(CDIH)=0.323 E(NCS )=0.000 E(NOE )=10.835 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= 0.0001 ----------------------- | Etotal =-11377.810 grad(E)=2.746 E(BOND)=251.111 E(ANGL)=184.960 | | E(DIHE)=613.869 E(IMPR)=63.053 E(VDW )=439.663 E(ELEC)=-12951.866 | | E(HARM)=10.250 E(CDIH)=0.341 E(NCS )=0.000 E(NOE )=10.809 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= 0.0005 ----------------------- | Etotal =-11406.943 grad(E)=2.439 E(BOND)=239.224 E(ANGL)=191.192 | | E(DIHE)=612.755 E(IMPR)=63.874 E(VDW )=441.618 E(ELEC)=-12983.014 | | E(HARM)=16.358 E(CDIH)=0.482 E(NCS )=0.000 E(NOE )=10.568 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 15 ------ stepsize= 0.0002 ----------------------- | Etotal =-11408.894 grad(E)=3.141 E(BOND)=240.962 E(ANGL)=194.612 | | E(DIHE)=612.391 E(IMPR)=64.204 E(VDW )=442.465 E(ELEC)=-12993.490 | | E(HARM)=18.826 E(CDIH)=0.620 E(NCS )=0.000 E(NOE )=10.517 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 16 ------ stepsize= 0.0005 ----------------------- | Etotal =-11443.493 grad(E)=2.964 E(BOND)=242.487 E(ANGL)=203.544 | | E(DIHE)=610.981 E(IMPR)=64.720 E(VDW )=446.010 E(ELEC)=-13053.160 | | E(HARM)=30.934 E(CDIH)=0.652 E(NCS )=0.000 E(NOE )=10.339 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 17 ------ stepsize= 0.0001 ----------------------- | Etotal =-11443.873 grad(E)=3.286 E(BOND)=245.298 E(ANGL)=205.194 | | E(DIHE)=610.824 E(IMPR)=64.817 E(VDW )=446.530 E(ELEC)=-13060.157 | | E(HARM)=32.586 E(CDIH)=0.691 E(NCS )=0.000 E(NOE )=10.344 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 385182 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 18 ------ stepsize= 0.0005 ----------------------- | Etotal =-11485.144 grad(E)=2.505 E(BOND)=250.887 E(ANGL)=211.296 | | E(DIHE)=609.189 E(IMPR)=65.873 E(VDW )=450.847 E(ELEC)=-13134.750 | | E(HARM)=50.314 E(CDIH)=0.742 E(NCS )=0.000 E(NOE )=10.458 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 19 ------ stepsize= 0.0001 ----------------------- | Etotal =-11486.613 grad(E)=2.959 E(BOND)=257.572 E(ANGL)=214.271 | | E(DIHE)=608.835 E(IMPR)=66.193 E(VDW )=452.090 E(ELEC)=-13151.946 | | E(HARM)=55.007 E(CDIH)=0.816 E(NCS )=0.000 E(NOE )=10.550 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 20 ------ stepsize= 0.0007 ----------------------- | Etotal =-11505.023 grad(E)=4.022 E(BOND)=283.252 E(ANGL)=213.245 | | E(DIHE)=607.346 E(IMPR)=65.781 E(VDW )=456.578 E(ELEC)=-13218.983 | | E(HARM)=76.048 E(CDIH)=0.746 E(NCS )=0.000 E(NOE )=10.965 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 21 ------ stepsize= -0.0002 ----------------------- | Etotal =-11510.059 grad(E)=2.590 E(BOND)=266.411 E(ANGL)=212.076 | | E(DIHE)=607.806 E(IMPR)=65.858 E(VDW )=454.976 E(ELEC)=-13197.613 | | E(HARM)=68.916 E(CDIH)=0.716 E(NCS )=0.000 E(NOE )=10.794 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 22 ------ stepsize= 0.0005 ----------------------- | Etotal =-11534.506 grad(E)=2.030 E(BOND)=270.091 E(ANGL)=205.908 | | E(DIHE)=606.983 E(IMPR)=64.710 E(VDW )=458.806 E(ELEC)=-13232.879 | | E(HARM)=80.410 E(CDIH)=0.450 E(NCS )=0.000 E(NOE )=11.016 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 23 ------ stepsize= 0.0003 ----------------------- | Etotal =-11538.322 grad(E)=2.821 E(BOND)=280.183 E(ANGL)=203.799 | | E(DIHE)=606.520 E(IMPR)=64.120 E(VDW )=461.247 E(ELEC)=-13253.481 | | E(HARM)=87.630 E(CDIH)=0.458 E(NCS )=0.000 E(NOE )=11.203 | | 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= 24 ------ stepsize= 0.0006 ----------------------- | Etotal =-11567.311 grad(E)=2.845 E(BOND)=281.183 E(ANGL)=197.503 | | E(DIHE)=605.160 E(IMPR)=62.287 E(VDW )=469.538 E(ELEC)=-13303.936 | | E(HARM)=108.596 E(CDIH)=0.682 E(NCS )=0.000 E(NOE )=11.677 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 25 ------ stepsize= 0.0000 ----------------------- | Etotal =-11567.321 grad(E)=2.898 E(BOND)=281.598 E(ANGL)=197.485 | | E(DIHE)=605.134 E(IMPR)=62.256 E(VDW )=469.710 E(ELEC)=-13304.918 | | E(HARM)=109.032 E(CDIH)=0.690 E(NCS )=0.000 E(NOE )=11.690 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 26 ------ stepsize= 0.0006 ----------------------- | Etotal =-11594.683 grad(E)=2.902 E(BOND)=268.910 E(ANGL)=190.117 | | E(DIHE)=603.916 E(IMPR)=60.345 E(VDW )=478.503 E(ELEC)=-13342.021 | | E(HARM)=132.218 E(CDIH)=1.115 E(NCS )=0.000 E(NOE )=12.214 | | 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= 27 ------ stepsize= 0.0000 ----------------------- | Etotal =-11594.768 grad(E)=2.749 E(BOND)=268.513 E(ANGL)=190.225 | | E(DIHE)=603.978 E(IMPR)=60.430 E(VDW )=478.007 E(ELEC)=-13340.053 | | E(HARM)=130.916 E(CDIH)=1.040 E(NCS )=0.000 E(NOE )=12.177 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 28 ------ stepsize= 0.0006 ----------------------- | Etotal =-11620.607 grad(E)=2.240 E(BOND)=255.194 E(ANGL)=187.479 | | E(DIHE)=602.784 E(IMPR)=59.538 E(VDW )=485.284 E(ELEC)=-13375.546 | | E(HARM)=150.567 E(CDIH)=1.528 E(NCS )=0.000 E(NOE )=12.566 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 29 ------ stepsize= 0.0000 ----------------------- | Etotal =-11620.678 grad(E)=2.358 E(BOND)=255.437 E(ANGL)=187.568 | | E(DIHE)=602.720 E(IMPR)=59.502 E(VDW )=485.715 E(ELEC)=-13377.511 | | E(HARM)=151.712 E(CDIH)=1.585 E(NCS )=0.000 E(NOE )=12.595 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 30 ------ stepsize= 0.0006 ----------------------- | Etotal =-11637.204 grad(E)=2.526 E(BOND)=258.772 E(ANGL)=186.524 | | E(DIHE)=601.672 E(IMPR)=58.957 E(VDW )=489.916 E(ELEC)=-13414.363 | | E(HARM)=167.190 E(CDIH)=1.231 E(NCS )=0.000 E(NOE )=12.896 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 31 ------ stepsize= -0.0001 ----------------------- | Etotal =-11637.517 grad(E)=2.204 E(BOND)=256.596 E(ANGL)=186.295 | | E(DIHE)=601.795 E(IMPR)=59.004 E(VDW )=489.375 E(ELEC)=-13409.935 | | E(HARM)=165.264 E(CDIH)=1.238 E(NCS )=0.000 E(NOE )=12.852 | | 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= 32 ------ stepsize= 0.0005 ----------------------- | Etotal =-11655.150 grad(E)=1.931 E(BOND)=257.679 E(ANGL)=182.326 | | E(DIHE)=600.802 E(IMPR)=59.299 E(VDW )=492.852 E(ELEC)=-13438.652 | | E(HARM)=176.738 E(CDIH)=0.829 E(NCS )=0.000 E(NOE )=12.976 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 33 ------ stepsize= 0.0001 ----------------------- | Etotal =-11655.879 grad(E)=2.348 E(BOND)=260.512 E(ANGL)=182.016 | | E(DIHE)=600.560 E(IMPR)=59.409 E(VDW )=493.793 E(ELEC)=-13445.824 | | E(HARM)=179.723 E(CDIH)=0.910 E(NCS )=0.000 E(NOE )=13.023 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 34 ------ stepsize= 0.0006 ----------------------- | Etotal =-11673.959 grad(E)=2.056 E(BOND)=266.170 E(ANGL)=182.923 | | E(DIHE)=599.178 E(IMPR)=59.727 E(VDW )=499.793 E(ELEC)=-13489.225 | | E(HARM)=193.891 E(CDIH)=0.500 E(NCS )=0.000 E(NOE )=13.084 | | 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= 35 ------ stepsize= 0.0000 ----------------------- | Etotal =-11673.962 grad(E)=2.030 E(BOND)=265.937 E(ANGL)=182.863 | | E(DIHE)=599.196 E(IMPR)=59.720 E(VDW )=499.711 E(ELEC)=-13488.668 | | E(HARM)=193.702 E(CDIH)=0.496 E(NCS )=0.000 E(NOE )=13.082 | | 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= 36 ------ stepsize= 0.0006 ----------------------- | Etotal =-11687.642 grad(E)=2.082 E(BOND)=269.585 E(ANGL)=183.421 | | E(DIHE)=598.137 E(IMPR)=60.447 E(VDW )=504.416 E(ELEC)=-13521.195 | | E(HARM)=203.767 E(CDIH)=0.737 E(NCS )=0.000 E(NOE )=13.041 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 37 ------ stepsize= 0.0000 ----------------------- | Etotal =-11687.643 grad(E)=2.093 E(BOND)=269.657 E(ANGL)=183.436 | | E(DIHE)=598.132 E(IMPR)=60.451 E(VDW )=504.441 E(ELEC)=-13521.362 | | E(HARM)=203.820 E(CDIH)=0.740 E(NCS )=0.000 E(NOE )=13.042 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 38 ------ stepsize= 0.0005 ----------------------- | Etotal =-11702.996 grad(E)=1.864 E(BOND)=269.588 E(ANGL)=184.074 | | E(DIHE)=596.965 E(IMPR)=61.185 E(VDW )=507.314 E(ELEC)=-13549.412 | | E(HARM)=213.474 E(CDIH)=0.878 E(NCS )=0.000 E(NOE )=12.938 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 39 ------ stepsize= 0.0001 ----------------------- | Etotal =-11703.235 grad(E)=2.102 E(BOND)=271.037 E(ANGL)=184.480 | | E(DIHE)=596.802 E(IMPR)=61.300 E(VDW )=507.772 E(ELEC)=-13553.384 | | E(HARM)=214.901 E(CDIH)=0.913 E(NCS )=0.000 E(NOE )=12.944 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 385855 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 40 ------ stepsize= 0.0006 ----------------------- | Etotal =-11720.374 grad(E)=1.945 E(BOND)=273.073 E(ANGL)=189.608 | | E(DIHE)=595.446 E(IMPR)=62.317 E(VDW )=507.876 E(ELEC)=-13587.869 | | E(HARM)=225.499 E(CDIH)=0.902 E(NCS )=0.000 E(NOE )=12.774 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum X-PLOR> vector do (refx=x) (not resname ANI) SELRPN: 3947 atoms have been selected out of 3947 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 3947 atoms have been selected out of 3947 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 3947 atoms have been selected out of 3947 X-PLOR> X-PLOR> vector do (mass =50) (all) SELRPN: 3947 atoms have been selected out of 3947 X-PLOR> vector do (mass=1000) (resname ani) SELRPN: 0 atoms have been selected out of 3947 X-PLOR> vector do (fbeta = 0) (all) SELRPN: 3947 atoms have been selected out of 3947 X-PLOR> vector do (fbeta = 20. {1/ps} ) (not resn ani) SELRPN: 3947 atoms have been selected out of 3947 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 = $kharm) (not name h* and not resname ANI) SELRPN: 1549 atoms have been selected out of 3947 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 3947 atoms have been selected out of 3947 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 3947 atoms have been selected out of 3947 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 3947 atoms have been selected out of 3947 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= 11841 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 10.43614 -13.49565 -16.85449 velocity [A/ps] : -0.00514 0.00205 -0.01806 ang. mom. [amu A/ps] : -25182.33254 -86535.90814-122050.12312 kin. ener. [Kcal/mol] : 0.08411 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 10.43614 -13.49565 -16.85449 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)=-10799.482 E(kin)=1146.391 temperature=97.439 | | Etotal =-11945.873 grad(E)=2.023 E(BOND)=273.073 E(ANGL)=189.608 | | E(DIHE)=595.446 E(IMPR)=62.317 E(VDW )=507.876 E(ELEC)=-13587.869 | | E(HARM)=0.000 E(CDIH)=0.902 E(NCS )=0.000 E(NOE )=12.774 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 386233 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-9699.607 E(kin)=1049.120 temperature=89.172 | | Etotal =-10748.728 grad(E)=15.962 E(BOND)=626.869 E(ANGL)=442.713 | | E(DIHE)=594.510 E(IMPR)=79.771 E(VDW )=494.646 E(ELEC)=-13392.421 | | E(HARM)=382.081 E(CDIH)=1.853 E(NCS )=0.000 E(NOE )=21.250 | | 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)=-10112.193 E(kin)=999.260 temperature=84.934 | | Etotal =-11111.453 grad(E)=13.349 E(BOND)=493.869 E(ANGL)=372.752 | | E(DIHE)=594.431 E(IMPR)=71.054 E(VDW )=532.594 E(ELEC)=-13488.325 | | E(HARM)=293.489 E(CDIH)=2.093 E(NCS )=0.000 E(NOE )=16.589 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=345.787 E(kin)=117.171 temperature=9.959 | | Etotal =280.150 grad(E)=2.296 E(BOND)=63.927 E(ANGL)=58.143 | | E(DIHE)=0.581 E(IMPR)=4.840 E(VDW )=24.455 E(ELEC)=80.014 | | E(HARM)=131.274 E(CDIH)=0.924 E(NCS )=0.000 E(NOE )=2.176 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 386877 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 386947 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-9835.211 E(kin)=1189.958 temperature=101.143 | | Etotal =-11025.170 grad(E)=15.585 E(BOND)=505.648 E(ANGL)=430.338 | | E(DIHE)=593.731 E(IMPR)=84.420 E(VDW )=557.020 E(ELEC)=-13564.457 | | E(HARM)=353.858 E(CDIH)=2.405 E(NCS )=0.000 E(NOE )=11.867 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9736.168 E(kin)=1204.311 temperature=102.362 | | Etotal =-10940.479 grad(E)=14.630 E(BOND)=525.693 E(ANGL)=413.578 | | E(DIHE)=593.983 E(IMPR)=85.311 E(VDW )=522.832 E(ELEC)=-13493.498 | | E(HARM)=393.556 E(CDIH)=2.749 E(NCS )=0.000 E(NOE )=15.317 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=47.374 E(kin)=81.135 temperature=6.896 | | Etotal =96.866 grad(E)=1.539 E(BOND)=55.341 E(ANGL)=41.385 | | E(DIHE)=0.632 E(IMPR)=2.370 E(VDW )=18.945 E(ELEC)=54.199 | | E(HARM)=23.964 E(CDIH)=0.665 E(NCS )=0.000 E(NOE )=2.764 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-9924.181 E(kin)=1101.785 temperature=93.648 | | Etotal =-11025.966 grad(E)=13.990 E(BOND)=509.781 E(ANGL)=393.165 | | E(DIHE)=594.207 E(IMPR)=78.182 E(VDW )=527.713 E(ELEC)=-13490.911 | | E(HARM)=343.523 E(CDIH)=2.421 E(NCS )=0.000 E(NOE )=15.953 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=310.250 E(kin)=143.762 temperature=12.219 | | Etotal =226.366 grad(E)=2.057 E(BOND)=61.870 E(ANGL)=54.436 | | E(DIHE)=0.647 E(IMPR)=8.083 E(VDW )=22.412 E(ELEC)=68.385 | | E(HARM)=106.803 E(CDIH)=0.869 E(NCS )=0.000 E(NOE )=2.568 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 386662 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 386343 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-9849.878 E(kin)=1238.413 temperature=105.261 | | Etotal =-11088.292 grad(E)=13.328 E(BOND)=493.252 E(ANGL)=349.958 | | E(DIHE)=600.002 E(IMPR)=72.703 E(VDW )=507.654 E(ELEC)=-13490.625 | | E(HARM)=357.155 E(CDIH)=1.879 E(NCS )=0.000 E(NOE )=19.730 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9850.497 E(kin)=1180.283 temperature=100.320 | | Etotal =-11030.780 grad(E)=14.191 E(BOND)=513.182 E(ANGL)=396.815 | | E(DIHE)=596.123 E(IMPR)=76.217 E(VDW )=528.503 E(ELEC)=-13511.404 | | E(HARM)=351.377 E(CDIH)=2.142 E(NCS )=0.000 E(NOE )=16.266 | | 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 50 steps ----------------------- | E(kin)+E(total)=9.845 E(kin)=66.194 temperature=5.626 | | Etotal =63.597 grad(E)=1.284 E(BOND)=44.319 E(ANGL)=29.195 | | E(DIHE)=3.134 E(IMPR)=3.646 E(VDW )=20.779 E(ELEC)=24.682 | | E(HARM)=7.184 E(CDIH)=0.819 E(NCS )=0.000 E(NOE )=2.630 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-9899.619 E(kin)=1127.951 temperature=95.872 | | Etotal =-11027.571 grad(E)=14.057 E(BOND)=510.915 E(ANGL)=394.382 | | E(DIHE)=594.846 E(IMPR)=77.527 E(VDW )=527.976 E(ELEC)=-13497.742 | | E(HARM)=346.141 E(CDIH)=2.328 E(NCS )=0.000 E(NOE )=16.057 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=255.751 E(kin)=128.873 temperature=10.954 | | Etotal =188.452 grad(E)=1.838 E(BOND)=56.650 E(ANGL)=47.567 | | E(DIHE)=2.090 E(IMPR)=6.989 E(VDW )=21.885 E(ELEC)=58.430 | | E(HARM)=87.381 E(CDIH)=0.863 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 | ------------------------------------------------------------------------------- NBONDS: found 386256 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 386296 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 386439 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-9898.558 E(kin)=1126.898 temperature=95.783 | | Etotal =-11025.457 grad(E)=14.489 E(BOND)=526.017 E(ANGL)=404.564 | | E(DIHE)=602.724 E(IMPR)=71.809 E(VDW )=527.603 E(ELEC)=-13545.805 | | E(HARM)=365.684 E(CDIH)=4.406 E(NCS )=0.000 E(NOE )=17.544 | | 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)=-9888.300 E(kin)=1183.086 temperature=100.558 | | Etotal =-11071.386 grad(E)=14.119 E(BOND)=501.993 E(ANGL)=389.806 | | E(DIHE)=603.385 E(IMPR)=72.130 E(VDW )=508.917 E(ELEC)=-13521.965 | | E(HARM)=356.015 E(CDIH)=2.027 E(NCS )=0.000 E(NOE )=16.305 | | 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)=12.410 E(kin)=46.914 temperature=3.988 | | Etotal =43.256 grad(E)=0.707 E(BOND)=36.108 E(ANGL)=18.407 | | E(DIHE)=4.075 E(IMPR)=0.567 E(VDW )=11.568 E(ELEC)=18.836 | | E(HARM)=3.635 E(CDIH)=0.959 E(NCS )=0.000 E(NOE )=2.067 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-9896.790 E(kin)=1141.735 temperature=97.044 | | Etotal =-11038.525 grad(E)=14.073 E(BOND)=508.685 E(ANGL)=393.238 | | E(DIHE)=596.980 E(IMPR)=76.178 E(VDW )=523.212 E(ELEC)=-13503.798 | | E(HARM)=348.609 E(CDIH)=2.253 E(NCS )=0.000 E(NOE )=16.119 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=221.628 E(kin)=116.517 temperature=9.904 | | Etotal =165.721 grad(E)=1.631 E(BOND)=52.419 E(ANGL)=42.256 | | E(DIHE)=4.594 E(IMPR)=6.495 E(VDW )=21.465 E(ELEC)=52.529 | | E(HARM)=75.817 E(CDIH)=0.897 E(NCS )=0.000 E(NOE )=2.474 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 10.43616 -13.49542 -16.85813 velocity [A/ps] : 0.00020 -0.03032 0.01698 ang. mom. [amu A/ps] : 11814.88046 81541.78632 32028.26039 kin. ener. [Kcal/mol] : 0.28483 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: 3947 atoms have been selected out of 3947 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 3947 atoms have been selected out of 3947 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 3947 atoms have been selected out of 3947 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 = $kharm) (not name h* and not resname ANI) SELRPN: 1549 atoms have been selected out of 3947 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 3947 atoms have been selected out of 3947 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 3947 atoms have been selected out of 3947 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 3947 atoms have been selected out of 3947 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= 11841 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 10.43616 -13.49542 -16.85813 velocity [A/ps] : -0.00398 0.03825 0.01130 ang. mom. [amu A/ps] :-106302.94458 115596.52237 -9387.22380 kin. ener. [Kcal/mol] : 0.37884 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 10.43616 -13.49542 -16.85813 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-9000.904 E(kin)=2390.237 temperature=203.162 | | Etotal =-11391.141 grad(E)=14.200 E(BOND)=526.017 E(ANGL)=404.564 | | E(DIHE)=602.724 E(IMPR)=71.809 E(VDW )=527.603 E(ELEC)=-13545.805 | | E(HARM)=0.000 E(CDIH)=4.406 E(NCS )=0.000 E(NOE )=17.544 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 386169 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 386323 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-7517.324 E(kin)=2220.658 temperature=188.749 | | Etotal =-9737.982 grad(E)=23.393 E(BOND)=982.674 E(ANGL)=705.177 | | E(DIHE)=596.307 E(IMPR)=84.744 E(VDW )=503.152 E(ELEC)=-13329.156 | | E(HARM)=689.805 E(CDIH)=4.947 E(NCS )=0.000 E(NOE )=24.369 | | 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)=-8092.761 E(kin)=2110.751 temperature=179.407 | | Etotal =-10203.512 grad(E)=21.354 E(BOND)=844.042 E(ANGL)=619.416 | | E(DIHE)=600.073 E(IMPR)=79.602 E(VDW )=568.379 E(ELEC)=-13482.676 | | E(HARM)=543.271 E(CDIH)=3.581 E(NCS )=0.000 E(NOE )=20.800 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=483.584 E(kin)=148.645 temperature=12.634 | | Etotal =403.212 grad(E)=1.871 E(BOND)=83.694 E(ANGL)=66.282 | | E(DIHE)=2.489 E(IMPR)=3.725 E(VDW )=44.616 E(ELEC)=94.507 | | E(HARM)=236.559 E(CDIH)=1.379 E(NCS )=0.000 E(NOE )=2.686 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 386887 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 387293 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-7563.905 E(kin)=2345.929 temperature=199.396 | | Etotal =-9909.833 grad(E)=23.733 E(BOND)=913.452 E(ANGL)=723.051 | | E(DIHE)=598.487 E(IMPR)=80.897 E(VDW )=590.418 E(ELEC)=-13459.489 | | E(HARM)=619.850 E(CDIH)=4.737 E(NCS )=0.000 E(NOE )=18.763 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7510.963 E(kin)=2365.095 temperature=201.025 | | Etotal =-9876.058 grad(E)=22.841 E(BOND)=918.989 E(ANGL)=687.276 | | E(DIHE)=598.989 E(IMPR)=85.639 E(VDW )=532.480 E(ELEC)=-13377.994 | | E(HARM)=653.466 E(CDIH)=3.657 E(NCS )=0.000 E(NOE )=21.440 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=22.107 E(kin)=74.183 temperature=6.305 | | Etotal =78.180 grad(E)=1.041 E(BOND)=53.828 E(ANGL)=48.916 | | E(DIHE)=0.738 E(IMPR)=2.406 E(VDW )=26.173 E(ELEC)=37.818 | | E(HARM)=12.371 E(CDIH)=1.179 E(NCS )=0.000 E(NOE )=2.331 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-7801.862 E(kin)=2237.923 temperature=190.216 | | Etotal =-10039.785 grad(E)=22.098 E(BOND)=881.515 E(ANGL)=653.346 | | E(DIHE)=599.531 E(IMPR)=82.621 E(VDW )=550.430 E(ELEC)=-13430.335 | | E(HARM)=598.368 E(CDIH)=3.619 E(NCS )=0.000 E(NOE )=21.120 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=449.214 E(kin)=173.124 temperature=14.715 | | Etotal =333.396 grad(E)=1.687 E(BOND)=79.720 E(ANGL)=67.411 | | E(DIHE)=1.914 E(IMPR)=4.353 E(VDW )=40.743 E(ELEC)=88.997 | | E(HARM)=176.330 E(CDIH)=1.283 E(NCS )=0.000 E(NOE )=2.535 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 387411 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 387442 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 387311 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-7544.053 E(kin)=2370.346 temperature=201.472 | | Etotal =-9914.399 grad(E)=22.568 E(BOND)=943.055 E(ANGL)=679.445 | | E(DIHE)=606.513 E(IMPR)=79.011 E(VDW )=553.907 E(ELEC)=-13449.646 | | E(HARM)=643.978 E(CDIH)=3.791 E(NCS )=0.000 E(NOE )=25.547 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-7568.680 E(kin)=2349.551 temperature=199.704 | | Etotal =-9918.231 grad(E)=22.648 E(BOND)=909.004 E(ANGL)=684.017 | | E(DIHE)=601.478 E(IMPR)=77.076 E(VDW )=564.171 E(ELEC)=-13399.733 | | E(HARM)=619.295 E(CDIH)=4.898 E(NCS )=0.000 E(NOE )=21.563 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=16.045 E(kin)=64.650 temperature=5.495 | | Etotal =65.546 grad(E)=0.934 E(BOND)=43.394 E(ANGL)=36.197 | | E(DIHE)=2.909 E(IMPR)=1.928 E(VDW )=15.266 E(ELEC)=31.413 | | E(HARM)=28.529 E(CDIH)=1.202 E(NCS )=0.000 E(NOE )=1.975 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-7724.134 E(kin)=2275.132 temperature=193.379 | | Etotal =-9999.267 grad(E)=22.281 E(BOND)=890.678 E(ANGL)=663.570 | | E(DIHE)=600.180 E(IMPR)=80.773 E(VDW )=555.010 E(ELEC)=-13420.135 | | E(HARM)=605.344 E(CDIH)=4.045 E(NCS )=0.000 E(NOE )=21.268 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=383.011 E(kin)=155.382 temperature=13.207 | | Etotal =280.744 grad(E)=1.502 E(BOND)=70.940 E(ANGL)=60.624 | | E(DIHE)=2.471 E(IMPR)=4.550 E(VDW )=35.019 E(ELEC)=76.272 | | E(HARM)=145.247 E(CDIH)=1.394 E(NCS )=0.000 E(NOE )=2.373 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 387080 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 386759 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-7640.591 E(kin)=2401.222 temperature=204.096 | | Etotal =-10041.813 grad(E)=21.841 E(BOND)=895.101 E(ANGL)=629.208 | | E(DIHE)=599.717 E(IMPR)=73.635 E(VDW )=547.176 E(ELEC)=-13400.696 | | E(HARM)=588.304 E(CDIH)=1.467 E(NCS )=0.000 E(NOE )=24.276 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7599.384 E(kin)=2370.142 temperature=201.454 | | Etotal =-9969.526 grad(E)=22.592 E(BOND)=906.038 E(ANGL)=669.809 | | E(DIHE)=604.292 E(IMPR)=79.187 E(VDW )=521.091 E(ELEC)=-13398.372 | | E(HARM)=618.998 E(CDIH)=4.119 E(NCS )=0.000 E(NOE )=25.311 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=23.618 E(kin)=43.318 temperature=3.682 | | Etotal =45.199 grad(E)=0.617 E(BOND)=36.030 E(ANGL)=25.627 | | E(DIHE)=1.934 E(IMPR)=2.374 E(VDW )=18.342 E(ELEC)=16.986 | | E(HARM)=16.828 E(CDIH)=1.242 E(NCS )=0.000 E(NOE )=2.671 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-7692.947 E(kin)=2298.885 temperature=195.398 | | Etotal =-9991.832 grad(E)=22.359 E(BOND)=894.518 E(ANGL)=665.129 | | E(DIHE)=601.208 E(IMPR)=80.376 E(VDW )=546.530 E(ELEC)=-13414.694 | | E(HARM)=608.757 E(CDIH)=4.064 E(NCS )=0.000 E(NOE )=22.278 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=336.275 E(kin)=142.370 temperature=12.101 | | Etotal =244.519 grad(E)=1.343 E(BOND)=64.367 E(ANGL)=54.111 | | E(DIHE)=2.947 E(IMPR)=4.172 E(VDW )=34.922 E(ELEC)=67.260 | | E(HARM)=126.208 E(CDIH)=1.358 E(NCS )=0.000 E(NOE )=3.012 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 10.43568 -13.49674 -16.85334 velocity [A/ps] : -0.01727 0.03307 -0.01859 ang. mom. [amu A/ps] : 142646.20404 1015.92762 -81424.84354 kin. ener. [Kcal/mol] : 0.40986 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: 3947 atoms have been selected out of 3947 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 3947 atoms have been selected out of 3947 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 3947 atoms have been selected out of 3947 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 = $kharm) (not name h* and not resname ANI) SELRPN: 1549 atoms have been selected out of 3947 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 3947 atoms have been selected out of 3947 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 3947 atoms have been selected out of 3947 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 3947 atoms have been selected out of 3947 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= 11841 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 10.43568 -13.49674 -16.85334 velocity [A/ps] : 0.02274 -0.01515 -0.01516 ang. mom. [amu A/ps] : -54486.80000-211520.99938 -97005.17794 kin. ener. [Kcal/mol] : 0.23025 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 10.43568 -13.49674 -16.85334 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)=-7035.751 E(kin)=3594.366 temperature=305.509 | | Etotal =-10630.117 grad(E)=21.411 E(BOND)=895.101 E(ANGL)=629.208 | | E(DIHE)=599.717 E(IMPR)=73.635 E(VDW )=547.176 E(ELEC)=-13400.696 | | E(HARM)=0.000 E(CDIH)=1.467 E(NCS )=0.000 E(NOE )=24.276 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 386599 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 386573 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 386885 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-5082.374 E(kin)=3374.225 temperature=286.798 | | Etotal =-8456.599 grad(E)=29.685 E(BOND)=1445.797 E(ANGL)=986.530 | | E(DIHE)=599.368 E(IMPR)=88.838 E(VDW )=465.883 E(ELEC)=-13096.665 | | E(HARM)=1021.322 E(CDIH)=4.657 E(NCS )=0.000 E(NOE )=27.671 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5900.571 E(kin)=3207.972 temperature=272.667 | | Etotal =-9108.543 grad(E)=27.228 E(BOND)=1220.984 E(ANGL)=888.585 | | E(DIHE)=604.197 E(IMPR)=80.787 E(VDW )=534.054 E(ELEC)=-13254.369 | | E(HARM)=789.217 E(CDIH)=4.386 E(NCS )=0.000 E(NOE )=23.616 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=642.221 E(kin)=164.875 temperature=14.014 | | Etotal =560.794 grad(E)=1.751 E(BOND)=108.343 E(ANGL)=84.196 | | E(DIHE)=2.706 E(IMPR)=5.557 E(VDW )=41.199 E(ELEC)=100.373 | | E(HARM)=349.470 E(CDIH)=2.045 E(NCS )=0.000 E(NOE )=3.162 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 387237 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 387375 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-5162.404 E(kin)=3498.049 temperature=297.323 | | Etotal =-8660.453 grad(E)=29.691 E(BOND)=1327.577 E(ANGL)=1045.699 | | E(DIHE)=599.572 E(IMPR)=90.749 E(VDW )=628.015 E(ELEC)=-13261.368 | | E(HARM)=882.501 E(CDIH)=3.886 E(NCS )=0.000 E(NOE )=22.915 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5132.157 E(kin)=3547.001 temperature=301.483 | | Etotal =-8679.158 grad(E)=28.899 E(BOND)=1335.348 E(ANGL)=975.384 | | E(DIHE)=602.005 E(IMPR)=90.956 E(VDW )=530.801 E(ELEC)=-13160.207 | | E(HARM)=914.113 E(CDIH)=5.458 E(NCS )=0.000 E(NOE )=26.985 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=37.702 E(kin)=78.719 temperature=6.691 | | Etotal =80.653 grad(E)=0.861 E(BOND)=56.872 E(ANGL)=46.843 | | E(DIHE)=6.007 E(IMPR)=3.026 E(VDW )=54.979 E(ELEC)=65.778 | | E(HARM)=27.725 E(CDIH)=2.230 E(NCS )=0.000 E(NOE )=3.014 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-5516.364 E(kin)=3377.487 temperature=287.075 | | Etotal =-8893.850 grad(E)=28.064 E(BOND)=1278.166 E(ANGL)=931.985 | | E(DIHE)=603.101 E(IMPR)=85.871 E(VDW )=532.427 E(ELEC)=-13207.288 | | E(HARM)=851.665 E(CDIH)=4.922 E(NCS )=0.000 E(NOE )=25.300 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=595.441 E(kin)=213.132 temperature=18.116 | | Etotal =454.522 grad(E)=1.613 E(BOND)=103.711 E(ANGL)=80.778 | | E(DIHE)=4.786 E(IMPR)=6.773 E(VDW )=48.607 E(ELEC)=97.043 | | E(HARM)=255.634 E(CDIH)=2.206 E(NCS )=0.000 E(NOE )=3.518 | | 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 387292 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 387046 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 386819 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-5132.053 E(kin)=3531.102 temperature=300.132 | | Etotal =-8663.155 grad(E)=28.553 E(BOND)=1306.603 E(ANGL)=954.528 | | E(DIHE)=606.798 E(IMPR)=89.162 E(VDW )=511.841 E(ELEC)=-13080.440 | | E(HARM)=920.178 E(CDIH)=3.212 E(NCS )=0.000 E(NOE )=24.962 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5142.964 E(kin)=3523.927 temperature=299.522 | | Etotal =-8666.891 grad(E)=28.853 E(BOND)=1334.400 E(ANGL)=963.733 | | E(DIHE)=602.391 E(IMPR)=85.698 E(VDW )=579.222 E(ELEC)=-13150.264 | | E(HARM)=884.237 E(CDIH)=4.248 E(NCS )=0.000 E(NOE )=29.443 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=11.836 E(kin)=64.466 temperature=5.479 | | Etotal =63.209 grad(E)=0.728 E(BOND)=61.005 E(ANGL)=43.471 | | E(DIHE)=3.022 E(IMPR)=4.812 E(VDW )=36.771 E(ELEC)=36.700 | | E(HARM)=16.191 E(CDIH)=1.755 E(NCS )=0.000 E(NOE )=4.068 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-5391.897 E(kin)=3426.300 temperature=291.224 | | Etotal =-8818.197 grad(E)=28.327 E(BOND)=1296.911 E(ANGL)=942.567 | | E(DIHE)=602.865 E(IMPR)=85.814 E(VDW )=548.026 E(ELEC)=-13188.280 | | E(HARM)=862.522 E(CDIH)=4.697 E(NCS )=0.000 E(NOE )=26.681 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=517.105 E(kin)=190.878 temperature=16.224 | | Etotal =387.950 grad(E)=1.432 E(BOND)=95.467 E(ANGL)=72.139 | | E(DIHE)=4.293 E(IMPR)=6.189 E(VDW )=50.124 E(ELEC)=86.312 | | E(HARM)=209.497 E(CDIH)=2.090 E(NCS )=0.000 E(NOE )=4.193 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 386519 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 386536 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-5184.640 E(kin)=3609.180 temperature=306.768 | | Etotal =-8793.820 grad(E)=27.943 E(BOND)=1282.215 E(ANGL)=895.851 | | E(DIHE)=617.683 E(IMPR)=83.228 E(VDW )=569.201 E(ELEC)=-13112.837 | | E(HARM)=839.076 E(CDIH)=5.869 E(NCS )=0.000 E(NOE )=25.894 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5155.397 E(kin)=3540.587 temperature=300.938 | | Etotal =-8695.985 grad(E)=28.812 E(BOND)=1333.888 E(ANGL)=967.416 | | E(DIHE)=609.123 E(IMPR)=84.113 E(VDW )=535.617 E(ELEC)=-13134.094 | | E(HARM)=872.098 E(CDIH)=4.825 E(NCS )=0.000 E(NOE )=31.030 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=23.732 E(kin)=56.053 temperature=4.764 | | Etotal =59.896 grad(E)=0.636 E(BOND)=47.230 E(ANGL)=35.597 | | E(DIHE)=3.461 E(IMPR)=1.772 E(VDW )=23.979 E(ELEC)=37.091 | | E(HARM)=40.722 E(CDIH)=2.209 E(NCS )=0.000 E(NOE )=3.010 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-5332.772 E(kin)=3454.872 temperature=293.653 | | Etotal =-8787.644 grad(E)=28.448 E(BOND)=1306.155 E(ANGL)=948.780 | | E(DIHE)=604.429 E(IMPR)=85.388 E(VDW )=544.923 E(ELEC)=-13174.733 | | E(HARM)=864.916 E(CDIH)=4.729 E(NCS )=0.000 E(NOE )=27.768 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=459.539 E(kin)=174.815 temperature=14.859 | | Etotal =341.433 grad(E)=1.297 E(BOND)=87.462 E(ANGL)=65.845 | | E(DIHE)=4.915 E(IMPR)=5.482 E(VDW )=45.353 E(ELEC)=80.510 | | E(HARM)=182.616 E(CDIH)=2.121 E(NCS )=0.000 E(NOE )=4.359 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 10.43622 -13.49714 -16.85823 velocity [A/ps] : -0.00605 0.02197 -0.03558 ang. mom. [amu A/ps] : 5582.84601 -57389.67331 47561.45017 kin. ener. [Kcal/mol] : 0.42107 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: 3947 atoms have been selected out of 3947 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 3947 atoms have been selected out of 3947 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 3947 atoms have been selected out of 3947 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 = $kharm) (not name h* and not resname ANI) SELRPN: 1549 atoms have been selected out of 3947 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 3947 atoms have been selected out of 3947 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 3947 atoms have been selected out of 3947 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 3947 atoms have been selected out of 3947 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= 11841 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 10.43622 -13.49714 -16.85823 velocity [A/ps] : 0.03792 -0.04319 0.02892 ang. mom. [amu A/ps] : -28226.43083 6905.06926 47893.71952 kin. ener. [Kcal/mol] : 0.97633 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 10.43622 -13.49714 -16.85823 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)=-4893.157 E(kin)=4739.739 temperature=402.862 | | Etotal =-9632.896 grad(E)=27.462 E(BOND)=1282.215 E(ANGL)=895.851 | | E(DIHE)=617.683 E(IMPR)=83.228 E(VDW )=569.201 E(ELEC)=-13112.837 | | E(HARM)=0.000 E(CDIH)=5.869 E(NCS )=0.000 E(NOE )=25.894 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 386691 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 386817 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 387051 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-2618.326 E(kin)=4546.281 temperature=386.419 | | Etotal =-7164.607 grad(E)=34.680 E(BOND)=1786.201 E(ANGL)=1244.570 | | E(DIHE)=610.600 E(IMPR)=98.342 E(VDW )=455.045 E(ELEC)=-12710.542 | | E(HARM)=1310.604 E(CDIH)=11.170 E(NCS )=0.000 E(NOE )=29.404 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3570.228 E(kin)=4331.633 temperature=368.174 | | Etotal =-7901.861 grad(E)=32.380 E(BOND)=1588.811 E(ANGL)=1157.633 | | E(DIHE)=612.359 E(IMPR)=88.171 E(VDW )=540.602 E(ELEC)=-12916.170 | | E(HARM)=985.097 E(CDIH)=8.234 E(NCS )=0.000 E(NOE )=33.403 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=772.681 E(kin)=197.500 temperature=16.787 | | Etotal =681.412 grad(E)=1.671 E(BOND)=122.158 E(ANGL)=84.138 | | E(DIHE)=2.627 E(IMPR)=4.889 E(VDW )=60.883 E(ELEC)=138.478 | | E(HARM)=433.536 E(CDIH)=3.588 E(NCS )=0.000 E(NOE )=5.221 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 387607 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 387817 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-2724.118 E(kin)=4785.649 temperature=406.764 | | Etotal =-7509.767 grad(E)=34.028 E(BOND)=1665.592 E(ANGL)=1314.493 | | E(DIHE)=606.207 E(IMPR)=105.807 E(VDW )=571.296 E(ELEC)=-12974.271 | | E(HARM)=1158.448 E(CDIH)=9.110 E(NCS )=0.000 E(NOE )=33.550 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2621.890 E(kin)=4730.301 temperature=402.060 | | Etotal =-7352.192 grad(E)=34.026 E(BOND)=1737.115 E(ANGL)=1259.815 | | E(DIHE)=606.270 E(IMPR)=97.551 E(VDW )=526.141 E(ELEC)=-12811.169 | | E(HARM)=1189.082 E(CDIH)=7.629 E(NCS )=0.000 E(NOE )=35.375 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=43.646 E(kin)=77.346 temperature=6.574 | | Etotal =97.206 grad(E)=0.618 E(BOND)=81.087 E(ANGL)=47.391 | | E(DIHE)=2.642 E(IMPR)=5.389 E(VDW )=31.007 E(ELEC)=65.805 | | E(HARM)=36.021 E(CDIH)=2.305 E(NCS )=0.000 E(NOE )=2.750 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-3096.059 E(kin)=4530.967 temperature=385.117 | | Etotal =-7627.026 grad(E)=33.203 E(BOND)=1662.963 E(ANGL)=1208.724 | | E(DIHE)=609.314 E(IMPR)=92.861 E(VDW )=533.371 E(ELEC)=-12863.669 | | E(HARM)=1087.089 E(CDIH)=7.932 E(NCS )=0.000 E(NOE )=34.389 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=724.090 E(kin)=249.456 temperature=21.203 | | Etotal =558.945 grad(E)=1.505 E(BOND)=127.465 E(ANGL)=85.281 | | E(DIHE)=4.026 E(IMPR)=6.962 E(VDW )=48.850 E(ELEC)=120.455 | | E(HARM)=324.080 E(CDIH)=3.031 E(NCS )=0.000 E(NOE )=4.288 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 387737 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 387278 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 386743 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-2793.627 E(kin)=4678.457 temperature=397.653 | | Etotal =-7472.084 grad(E)=33.887 E(BOND)=1696.543 E(ANGL)=1299.579 | | E(DIHE)=616.695 E(IMPR)=103.594 E(VDW )=537.428 E(ELEC)=-12907.312 | | E(HARM)=1150.956 E(CDIH)=6.055 E(NCS )=0.000 E(NOE )=24.379 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2787.008 E(kin)=4713.813 temperature=400.658 | | Etotal =-7500.821 grad(E)=33.755 E(BOND)=1705.247 E(ANGL)=1262.181 | | E(DIHE)=612.726 E(IMPR)=101.150 E(VDW )=554.223 E(ELEC)=-12916.709 | | E(HARM)=1136.406 E(CDIH)=9.987 E(NCS )=0.000 E(NOE )=33.968 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=21.500 E(kin)=55.472 temperature=4.715 | | Etotal =53.595 grad(E)=0.411 E(BOND)=66.129 E(ANGL)=29.964 | | E(DIHE)=7.994 E(IMPR)=6.423 E(VDW )=15.858 E(ELEC)=38.597 | | E(HARM)=19.825 E(CDIH)=3.850 E(NCS )=0.000 E(NOE )=4.155 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-2993.042 E(kin)=4591.916 temperature=390.298 | | Etotal =-7584.958 grad(E)=33.387 E(BOND)=1677.058 E(ANGL)=1226.543 | | E(DIHE)=610.452 E(IMPR)=95.624 E(VDW )=540.322 E(ELEC)=-12881.349 | | E(HARM)=1103.528 E(CDIH)=8.617 E(NCS )=0.000 E(NOE )=34.249 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=609.029 E(kin)=223.474 temperature=18.995 | | Etotal =461.277 grad(E)=1.278 E(BOND)=112.635 E(ANGL)=76.045 | | E(DIHE)=5.890 E(IMPR)=7.831 E(VDW )=42.087 E(ELEC)=103.898 | | E(HARM)=265.876 E(CDIH)=3.464 E(NCS )=0.000 E(NOE )=4.249 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 386616 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 386670 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 386803 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-2892.212 E(kin)=4834.048 temperature=410.878 | | Etotal =-7726.260 grad(E)=32.943 E(BOND)=1618.838 E(ANGL)=1173.017 | | E(DIHE)=627.929 E(IMPR)=82.907 E(VDW )=531.137 E(ELEC)=-12876.054 | | E(HARM)=1066.427 E(CDIH)=8.578 E(NCS )=0.000 E(NOE )=40.962 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2823.455 E(kin)=4725.438 temperature=401.647 | | Etotal =-7548.893 grad(E)=33.619 E(BOND)=1694.225 E(ANGL)=1233.419 | | E(DIHE)=623.630 E(IMPR)=94.699 E(VDW )=542.829 E(ELEC)=-12912.319 | | E(HARM)=1132.818 E(CDIH)=7.566 E(NCS )=0.000 E(NOE )=34.242 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=30.160 E(kin)=58.013 temperature=4.931 | | Etotal =68.327 grad(E)=0.394 E(BOND)=64.807 E(ANGL)=28.629 | | E(DIHE)=4.272 E(IMPR)=5.429 E(VDW )=11.822 E(ELEC)=36.124 | | E(HARM)=22.923 E(CDIH)=2.967 E(NCS )=0.000 E(NOE )=5.686 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-2950.645 E(kin)=4625.296 temperature=393.135 | | Etotal =-7575.942 grad(E)=33.445 E(BOND)=1681.350 E(ANGL)=1228.262 | | E(DIHE)=613.746 E(IMPR)=95.393 E(VDW )=540.949 E(ELEC)=-12889.092 | | E(HARM)=1110.851 E(CDIH)=8.354 E(NCS )=0.000 E(NOE )=34.247 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=532.736 E(kin)=204.058 temperature=17.344 | | Etotal =401.240 grad(E)=1.129 E(BOND)=103.054 E(ANGL)=67.461 | | E(DIHE)=7.947 E(IMPR)=7.316 E(VDW )=36.941 E(ELEC)=92.748 | | E(HARM)=230.889 E(CDIH)=3.378 E(NCS )=0.000 E(NOE )=4.650 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 10.43515 -13.49592 -16.85755 velocity [A/ps] : -0.03673 0.04678 0.09878 ang. mom. [amu A/ps] : -60034.38735 248413.27017 -40803.30568 kin. ener. [Kcal/mol] : 3.13511 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: 3947 atoms have been selected out of 3947 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 3947 atoms have been selected out of 3947 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 3947 atoms have been selected out of 3947 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 = $kharm) (not name h* and not resname ANI) SELRPN: 1549 atoms have been selected out of 3947 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 3947 atoms have been selected out of 3947 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 3947 atoms have been selected out of 3947 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 3947 atoms have been selected out of 3947 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= 11841 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 10.43515 -13.49592 -16.85755 velocity [A/ps] : 0.02065 0.02848 0.00686 ang. mom. [amu A/ps] :-397276.04162 119865.84533 -91105.25793 kin. ener. [Kcal/mol] : 0.30299 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 10.43515 -13.49592 -16.85755 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)=-3057.668 E(kin)=5735.019 temperature=487.458 | | Etotal =-8792.687 grad(E)=32.418 E(BOND)=1618.838 E(ANGL)=1173.017 | | E(DIHE)=627.929 E(IMPR)=82.907 E(VDW )=531.137 E(ELEC)=-12876.054 | | E(HARM)=0.000 E(CDIH)=8.578 E(NCS )=0.000 E(NOE )=40.962 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 387147 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 387259 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 387607 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-300.500 E(kin)=5650.377 temperature=480.263 | | Etotal =-5950.877 grad(E)=39.049 E(BOND)=2248.208 E(ANGL)=1620.827 | | E(DIHE)=615.428 E(IMPR)=122.576 E(VDW )=424.870 E(ELEC)=-12546.090 | | E(HARM)=1519.002 E(CDIH)=8.837 E(NCS )=0.000 E(NOE )=35.464 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1499.087 E(kin)=5429.626 temperature=461.500 | | Etotal =-6928.713 grad(E)=36.665 E(BOND)=1951.092 E(ANGL)=1460.342 | | E(DIHE)=618.288 E(IMPR)=98.825 E(VDW )=526.186 E(ELEC)=-12754.366 | | E(HARM)=1125.907 E(CDIH)=7.282 E(NCS )=0.000 E(NOE )=37.732 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=906.596 E(kin)=189.086 temperature=16.072 | | Etotal =813.427 grad(E)=1.685 E(BOND)=150.114 E(ANGL)=119.753 | | E(DIHE)=6.560 E(IMPR)=9.782 E(VDW )=75.742 E(ELEC)=169.224 | | E(HARM)=498.184 E(CDIH)=1.900 E(NCS )=0.000 E(NOE )=5.145 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 387831 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 388005 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 388137 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 388023 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-321.830 E(kin)=5842.387 temperature=496.584 | | Etotal =-6164.217 grad(E)=39.285 E(BOND)=2160.485 E(ANGL)=1649.530 | | E(DIHE)=606.168 E(IMPR)=113.630 E(VDW )=541.342 E(ELEC)=-12730.095 | | E(HARM)=1441.326 E(CDIH)=8.222 E(NCS )=0.000 E(NOE )=45.175 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-261.003 E(kin)=5891.723 temperature=500.777 | | Etotal =-6152.726 grad(E)=38.819 E(BOND)=2152.281 E(ANGL)=1604.124 | | E(DIHE)=606.986 E(IMPR)=118.044 E(VDW )=468.937 E(ELEC)=-12567.989 | | E(HARM)=1417.528 E(CDIH)=9.732 E(NCS )=0.000 E(NOE )=37.629 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=41.493 E(kin)=87.329 temperature=7.423 | | Etotal =96.708 grad(E)=0.760 E(BOND)=61.026 E(ANGL)=57.508 | | E(DIHE)=4.745 E(IMPR)=3.411 E(VDW )=35.399 E(ELEC)=60.266 | | E(HARM)=38.851 E(CDIH)=3.012 E(NCS )=0.000 E(NOE )=5.369 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-880.045 E(kin)=5660.674 temperature=481.139 | | Etotal =-6540.719 grad(E)=37.742 E(BOND)=2051.686 E(ANGL)=1532.233 | | E(DIHE)=612.637 E(IMPR)=108.434 E(VDW )=497.562 E(ELEC)=-12661.177 | | E(HARM)=1271.718 E(CDIH)=8.507 E(NCS )=0.000 E(NOE )=37.681 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=891.645 E(kin)=273.995 temperature=23.289 | | Etotal =697.171 grad(E)=1.694 E(BOND)=152.475 E(ANGL)=118.289 | | E(DIHE)=8.044 E(IMPR)=12.083 E(VDW )=65.684 E(ELEC)=157.539 | | E(HARM)=382.242 E(CDIH)=2.801 E(NCS )=0.000 E(NOE )=5.258 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 387663 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 387187 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 387118 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 386906 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-414.878 E(kin)=5907.040 temperature=502.079 | | Etotal =-6321.918 grad(E)=38.210 E(BOND)=2049.828 E(ANGL)=1589.790 | | E(DIHE)=628.472 E(IMPR)=94.598 E(VDW )=514.400 E(ELEC)=-12559.919 | | E(HARM)=1310.661 E(CDIH)=12.174 E(NCS )=0.000 E(NOE )=38.077 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-370.601 E(kin)=5898.265 temperature=501.333 | | Etotal =-6268.866 grad(E)=38.561 E(BOND)=2124.003 E(ANGL)=1573.941 | | E(DIHE)=615.005 E(IMPR)=100.507 E(VDW )=542.087 E(ELEC)=-12630.721 | | E(HARM)=1356.188 E(CDIH)=9.980 E(NCS )=0.000 E(NOE )=40.144 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=38.270 E(kin)=65.061 temperature=5.530 | | Etotal =73.347 grad(E)=0.618 E(BOND)=70.201 E(ANGL)=51.918 | | E(DIHE)=6.784 E(IMPR)=8.267 E(VDW )=22.245 E(ELEC)=48.189 | | E(HARM)=34.423 E(CDIH)=2.347 E(NCS )=0.000 E(NOE )=4.333 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-710.230 E(kin)=5739.871 temperature=487.870 | | Etotal =-6450.102 grad(E)=38.015 E(BOND)=2075.792 E(ANGL)=1546.136 | | E(DIHE)=613.426 E(IMPR)=105.792 E(VDW )=512.404 E(ELEC)=-12651.025 | | E(HARM)=1299.875 E(CDIH)=8.998 E(NCS )=0.000 E(NOE )=38.502 | | 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 150 steps ----------------------- | E(kin)+E(total)=766.931 E(kin)=252.991 temperature=21.503 | | Etotal =585.019 grad(E)=1.480 E(BOND)=135.292 E(ANGL)=103.020 | | E(DIHE)=7.728 E(IMPR)=11.579 E(VDW )=59.006 E(ELEC)=132.385 | | E(HARM)=315.257 E(CDIH)=2.747 E(NCS )=0.000 E(NOE )=5.103 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 386856 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 386845 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 387073 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-396.032 E(kin)=5966.390 temperature=507.123 | | Etotal =-6362.422 grad(E)=37.749 E(BOND)=2067.009 E(ANGL)=1528.224 | | E(DIHE)=627.975 E(IMPR)=101.262 E(VDW )=510.439 E(ELEC)=-12526.427 | | E(HARM)=1283.606 E(CDIH)=5.822 E(NCS )=0.000 E(NOE )=39.667 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-366.603 E(kin)=5881.127 temperature=499.876 | | Etotal =-6247.731 grad(E)=38.468 E(BOND)=2103.133 E(ANGL)=1570.263 | | E(DIHE)=630.003 E(IMPR)=99.266 E(VDW )=517.736 E(ELEC)=-12545.706 | | E(HARM)=1325.271 E(CDIH)=11.773 E(NCS )=0.000 E(NOE )=40.531 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=30.595 E(kin)=74.792 temperature=6.357 | | Etotal =77.269 grad(E)=0.637 E(BOND)=64.264 E(ANGL)=48.220 | | E(DIHE)=4.104 E(IMPR)=2.544 E(VDW )=8.824 E(ELEC)=34.296 | | E(HARM)=29.190 E(CDIH)=3.485 E(NCS )=0.000 E(NOE )=4.862 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-624.324 E(kin)=5775.185 temperature=490.872 | | Etotal =-6399.509 grad(E)=38.128 E(BOND)=2082.627 E(ANGL)=1552.167 | | E(DIHE)=617.570 E(IMPR)=104.160 E(VDW )=513.737 E(ELEC)=-12624.695 | | E(HARM)=1306.224 E(CDIH)=9.692 E(NCS )=0.000 E(NOE )=39.009 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=680.817 E(kin)=230.527 temperature=19.594 | | Etotal =515.614 grad(E)=1.335 E(BOND)=122.068 E(ANGL)=93.007 | | E(DIHE)=10.026 E(IMPR)=10.496 E(VDW )=51.343 E(ELEC)=124.572 | | E(HARM)=273.631 E(CDIH)=3.185 E(NCS )=0.000 E(NOE )=5.120 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 10.43382 -13.49376 -16.85971 velocity [A/ps] : -0.00242 0.04245 0.04701 ang. mom. [amu A/ps] : 68652.86126-100488.41820 168178.88839 kin. ener. [Kcal/mol] : 0.94745 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: 3947 atoms have been selected out of 3947 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 3947 atoms have been selected out of 3947 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 3947 atoms have been selected out of 3947 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, $kharm - 4)) X-PLOR> vector do (refx=x) (not resname ANI) X-PLOR> vector do (refy=y) (not resname ANI) X-PLOR> vector do (refz=z) (not resname ANI) X-PLOR> end loop heat X-PLOR> X-PLOR> X-PLOR> X-PLOR> ! refinement at high T: X-PLOR> constraints CONS> interaction (not resname ANI) (not resname ANI) weights * 1 dihed 3 end SELRPN: 3947 atoms have been selected out of 3947 SELRPN: 3947 atoms have been selected out of 3947 CONS> interaction ( resname ANI) ( resname ANI) weights * 1 end SELRPN: 0 atoms have been selected out of 3947 SELRPN: 0 atoms have been selected out of 3947 CONS> end X-PLOR> X-PLOR> vector do (harm = 0) (not resname ANI) SELRPN: 3947 atoms have been selected out of 3947 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 3947 atoms have been selected out of 3947 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 3947 atoms have been selected out of 3947 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 3947 atoms have been selected out of 3947 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= 11841 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 10.43382 -13.49376 -16.85971 velocity [A/ps] : -0.03487 0.02255 -0.01355 ang. mom. [amu A/ps] : -97290.07145 107022.15219 -24381.98866 kin. ener. [Kcal/mol] : 0.44995 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 10.43382 -13.49376 -16.85971 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 10314 exclusions, 3543 interactions(1-4) and 6771 GB exclusions NBONDS: found 387147 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)=-349.140 E(kin)=6040.939 temperature=513.460 | | Etotal =-6390.079 grad(E)=37.312 E(BOND)=2067.009 E(ANGL)=1528.224 | | E(DIHE)=1883.924 E(IMPR)=101.262 E(VDW )=510.439 E(ELEC)=-12526.427 | | E(HARM)=0.000 E(CDIH)=5.822 E(NCS )=0.000 E(NOE )=39.667 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 387296 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 387516 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 387766 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 388223 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-477.907 E(kin)=5958.510 temperature=506.454 | | Etotal =-6436.417 grad(E)=37.513 E(BOND)=1965.251 E(ANGL)=1712.310 | | E(DIHE)=1537.350 E(IMPR)=115.629 E(VDW )=376.012 E(ELEC)=-12227.221 | | E(HARM)=0.000 E(CDIH)=8.454 E(NCS )=0.000 E(NOE )=75.800 | | 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)=-426.422 E(kin)=5898.058 temperature=501.315 | | Etotal =-6324.480 grad(E)=37.557 E(BOND)=2072.847 E(ANGL)=1649.108 | | E(DIHE)=1672.449 E(IMPR)=116.135 E(VDW )=531.599 E(ELEC)=-12431.999 | | E(HARM)=0.000 E(CDIH)=11.737 E(NCS )=0.000 E(NOE )=53.642 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=38.631 E(kin)=71.153 temperature=6.048 | | Etotal =73.637 grad(E)=0.284 E(BOND)=55.504 E(ANGL)=67.782 | | E(DIHE)=101.217 E(IMPR)=8.711 E(VDW )=61.797 E(ELEC)=95.639 | | E(HARM)=0.000 E(CDIH)=4.197 E(NCS )=0.000 E(NOE )=9.185 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 388772 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 389314 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 389988 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 391225 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-873.308 E(kin)=5862.057 temperature=498.255 | | Etotal =-6735.366 grad(E)=37.526 E(BOND)=1973.360 E(ANGL)=1714.527 | | E(DIHE)=1449.450 E(IMPR)=126.360 E(VDW )=268.627 E(ELEC)=-12357.858 | | E(HARM)=0.000 E(CDIH)=20.364 E(NCS )=0.000 E(NOE )=69.804 | | 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)=-701.331 E(kin)=5929.855 temperature=504.018 | | Etotal =-6631.186 grad(E)=37.090 E(BOND)=2010.510 E(ANGL)=1681.573 | | E(DIHE)=1486.325 E(IMPR)=124.230 E(VDW )=308.132 E(ELEC)=-12323.419 | | E(HARM)=0.000 E(CDIH)=10.854 E(NCS )=0.000 E(NOE )=70.609 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=125.165 E(kin)=50.530 temperature=4.295 | | Etotal =126.986 grad(E)=0.437 E(BOND)=58.079 E(ANGL)=32.475 | | E(DIHE)=18.428 E(IMPR)=6.483 E(VDW )=31.990 E(ELEC)=53.357 | | E(HARM)=0.000 E(CDIH)=3.859 E(NCS )=0.000 E(NOE )=12.751 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-563.876 E(kin)=5913.957 temperature=502.667 | | Etotal =-6477.833 grad(E)=37.323 E(BOND)=2041.679 E(ANGL)=1665.340 | | E(DIHE)=1579.387 E(IMPR)=120.182 E(VDW )=419.866 E(ELEC)=-12377.709 | | E(HARM)=0.000 E(CDIH)=11.296 E(NCS )=0.000 E(NOE )=62.126 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=165.750 E(kin)=63.724 temperature=5.416 | | Etotal =185.178 grad(E)=0.436 E(BOND)=64.795 E(ANGL)=55.570 | | E(DIHE)=118.122 E(IMPR)=8.680 E(VDW )=122.088 E(ELEC)=94.575 | | E(HARM)=0.000 E(CDIH)=4.055 E(NCS )=0.000 E(NOE )=13.980 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 392394 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 393542 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 394743 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 395905 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 397036 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-1053.698 E(kin)=5943.611 temperature=505.187 | | Etotal =-6997.310 grad(E)=36.291 E(BOND)=1838.159 E(ANGL)=1726.067 | | E(DIHE)=1446.183 E(IMPR)=136.251 E(VDW )=459.809 E(ELEC)=-12678.347 | | E(HARM)=0.000 E(CDIH)=13.132 E(NCS )=0.000 E(NOE )=61.437 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-985.765 E(kin)=5905.433 temperature=501.942 | | Etotal =-6891.198 grad(E)=36.638 E(BOND)=1967.308 E(ANGL)=1678.621 | | E(DIHE)=1449.528 E(IMPR)=130.901 E(VDW )=363.745 E(ELEC)=-12558.997 | | E(HARM)=0.000 E(CDIH)=13.136 E(NCS )=0.000 E(NOE )=64.560 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=53.056 E(kin)=56.338 temperature=4.789 | | Etotal =70.723 grad(E)=0.385 E(BOND)=58.973 E(ANGL)=42.688 | | E(DIHE)=8.888 E(IMPR)=6.121 E(VDW )=58.576 E(ELEC)=103.112 | | E(HARM)=0.000 E(CDIH)=3.601 E(NCS )=0.000 E(NOE )=5.957 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-704.506 E(kin)=5911.115 temperature=502.425 | | Etotal =-6615.621 grad(E)=37.095 E(BOND)=2016.889 E(ANGL)=1669.767 | | E(DIHE)=1536.101 E(IMPR)=123.755 E(VDW )=401.159 E(ELEC)=-12438.138 | | E(HARM)=0.000 E(CDIH)=11.909 E(NCS )=0.000 E(NOE )=62.937 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=242.501 E(kin)=61.492 temperature=5.227 | | Etotal =249.998 grad(E)=0.530 E(BOND)=72.023 E(ANGL)=52.012 | | E(DIHE)=114.349 E(IMPR)=9.394 E(VDW )=108.538 E(ELEC)=129.655 | | E(HARM)=0.000 E(CDIH)=4.005 E(NCS )=0.000 E(NOE )=11.977 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 398384 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 399931 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 401193 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 402642 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 404162 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-1272.084 E(kin)=5902.685 temperature=501.709 | | Etotal =-7174.768 grad(E)=36.017 E(BOND)=1909.422 E(ANGL)=1746.217 | | E(DIHE)=1410.381 E(IMPR)=125.743 E(VDW )=445.597 E(ELEC)=-12890.636 | | E(HARM)=0.000 E(CDIH)=16.794 E(NCS )=0.000 E(NOE )=61.712 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1164.684 E(kin)=5908.594 temperature=502.211 | | Etotal =-7073.278 grad(E)=36.344 E(BOND)=1947.239 E(ANGL)=1709.037 | | E(DIHE)=1435.086 E(IMPR)=130.826 E(VDW )=458.138 E(ELEC)=-12831.877 | | E(HARM)=0.000 E(CDIH)=11.984 E(NCS )=0.000 E(NOE )=66.289 | | 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)=67.399 E(kin)=49.344 temperature=4.194 | | Etotal =83.125 grad(E)=0.411 E(BOND)=49.935 E(ANGL)=31.757 | | E(DIHE)=12.463 E(IMPR)=4.214 E(VDW )=8.171 E(ELEC)=51.896 | | E(HARM)=0.000 E(CDIH)=4.400 E(NCS )=0.000 E(NOE )=4.895 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-819.551 E(kin)=5910.485 temperature=502.372 | | Etotal =-6730.035 grad(E)=36.907 E(BOND)=1999.476 E(ANGL)=1679.585 | | E(DIHE)=1510.847 E(IMPR)=125.523 E(VDW )=415.404 E(ELEC)=-12536.573 | | E(HARM)=0.000 E(CDIH)=11.928 E(NCS )=0.000 E(NOE )=63.775 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=291.456 E(kin)=58.702 temperature=4.989 | | Etotal =296.435 grad(E)=0.599 E(BOND)=73.644 E(ANGL)=50.698 | | E(DIHE)=108.438 E(IMPR)=8.944 E(VDW )=97.267 E(ELEC)=205.789 | | E(HARM)=0.000 E(CDIH)=4.107 E(NCS )=0.000 E(NOE )=10.755 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 405742 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 407131 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 408675 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 410592 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 250 at 1.00000 ps -------------------------------- | E(kin)+E(total)=-1527.613 E(kin)=5880.420 temperature=499.816 | | Etotal =-7408.033 grad(E)=35.622 E(BOND)=1894.397 E(ANGL)=1695.965 | | E(DIHE)=1413.699 E(IMPR)=129.307 E(VDW )=400.715 E(ELEC)=-13027.007 | | E(HARM)=0.000 E(CDIH)=18.505 E(NCS )=0.000 E(NOE )=66.387 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1443.622 E(kin)=5913.241 temperature=502.606 | | Etotal =-7356.864 grad(E)=35.914 E(BOND)=1909.348 E(ANGL)=1687.780 | | E(DIHE)=1405.072 E(IMPR)=127.940 E(VDW )=425.317 E(ELEC)=-12995.932 | | E(HARM)=0.000 E(CDIH)=12.267 E(NCS )=0.000 E(NOE )=71.344 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=96.791 E(kin)=46.822 temperature=3.980 | | Etotal =90.661 grad(E)=0.312 E(BOND)=47.143 E(ANGL)=35.297 | | E(DIHE)=6.270 E(IMPR)=4.022 E(VDW )=22.601 E(ELEC)=40.788 | | E(HARM)=0.000 E(CDIH)=4.629 E(NCS )=0.000 E(NOE )=7.533 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 250 steps ----------------------------- | E(kin)+E(total)=-944.365 E(kin)=5911.036 temperature=502.418 | | Etotal =-6855.401 grad(E)=36.708 E(BOND)=1981.451 E(ANGL)=1681.224 | | E(DIHE)=1489.692 E(IMPR)=126.006 E(VDW )=417.386 E(ELEC)=-12628.445 | | E(HARM)=0.000 E(CDIH)=11.996 E(NCS )=0.000 E(NOE )=65.289 | | 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 250 steps ----------------------- | E(kin)+E(total)=363.518 E(kin)=56.537 temperature=4.805 | | Etotal =367.163 grad(E)=0.681 E(BOND)=77.993 E(ANGL)=48.126 | | E(DIHE)=105.854 E(IMPR)=8.256 E(VDW )=87.673 E(ELEC)=260.718 | | E(HARM)=0.000 E(CDIH)=4.219 E(NCS )=0.000 E(NOE )=10.633 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 412331 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 413930 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 415591 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 417382 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 300 at 1.20000 ps -------------------------------- | E(kin)+E(total)=-1556.245 E(kin)=5897.186 temperature=501.241 | | Etotal =-7453.431 grad(E)=35.474 E(BOND)=1903.058 E(ANGL)=1649.424 | | E(DIHE)=1443.736 E(IMPR)=130.517 E(VDW )=485.092 E(ELEC)=-13134.305 | | E(HARM)=0.000 E(CDIH)=13.508 E(NCS )=0.000 E(NOE )=55.539 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1556.821 E(kin)=5886.270 temperature=500.313 | | Etotal =-7443.091 grad(E)=35.689 E(BOND)=1892.095 E(ANGL)=1694.496 | | E(DIHE)=1433.272 E(IMPR)=126.564 E(VDW )=464.414 E(ELEC)=-13134.123 | | E(HARM)=0.000 E(CDIH)=13.643 E(NCS )=0.000 E(NOE )=66.547 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=25.449 E(kin)=38.505 temperature=3.273 | | Etotal =42.096 grad(E)=0.228 E(BOND)=42.752 E(ANGL)=27.460 | | E(DIHE)=10.870 E(IMPR)=2.038 E(VDW )=24.455 E(ELEC)=53.217 | | E(HARM)=0.000 E(CDIH)=4.633 E(NCS )=0.000 E(NOE )=5.050 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 300 steps ----------------------------- | E(kin)+E(total)=-1046.441 E(kin)=5906.908 temperature=502.068 | | Etotal =-6953.349 grad(E)=36.539 E(BOND)=1966.558 E(ANGL)=1683.436 | | E(DIHE)=1480.289 E(IMPR)=126.099 E(VDW )=425.224 E(ELEC)=-12712.724 | | E(HARM)=0.000 E(CDIH)=12.270 E(NCS )=0.000 E(NOE )=65.499 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 300 steps ----------------------- | E(kin)+E(total)=402.898 E(kin)=54.735 temperature=4.652 | | Etotal =400.756 grad(E)=0.735 E(BOND)=80.515 E(ANGL)=45.610 | | E(DIHE)=98.991 E(IMPR)=7.586 E(VDW )=82.537 E(ELEC)=304.355 | | E(HARM)=0.000 E(CDIH)=4.335 E(NCS )=0.000 E(NOE )=9.934 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 419316 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 421056 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 422882 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 424287 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 426140 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 350 at 1.40000 ps -------------------------------- | E(kin)+E(total)=-1739.899 E(kin)=5910.193 temperature=502.347 | | Etotal =-7650.092 grad(E)=35.044 E(BOND)=1860.510 E(ANGL)=1693.939 | | E(DIHE)=1421.022 E(IMPR)=159.064 E(VDW )=420.651 E(ELEC)=-13288.858 | | E(HARM)=0.000 E(CDIH)=12.817 E(NCS )=0.000 E(NOE )=70.763 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1624.135 E(kin)=5905.071 temperature=501.911 | | Etotal =-7529.206 grad(E)=35.582 E(BOND)=1882.697 E(ANGL)=1709.602 | | E(DIHE)=1430.816 E(IMPR)=138.919 E(VDW )=493.728 E(ELEC)=-13260.117 | | E(HARM)=0.000 E(CDIH)=10.719 E(NCS )=0.000 E(NOE )=64.431 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=57.148 E(kin)=26.550 temperature=2.257 | | Etotal =68.717 grad(E)=0.214 E(BOND)=43.614 E(ANGL)=32.422 | | E(DIHE)=9.926 E(IMPR)=7.609 E(VDW )=30.968 E(ELEC)=76.962 | | E(HARM)=0.000 E(CDIH)=4.219 E(NCS )=0.000 E(NOE )=7.924 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 350 steps ----------------------------- | E(kin)+E(total)=-1128.969 E(kin)=5906.646 temperature=502.045 | | Etotal =-7035.615 grad(E)=36.402 E(BOND)=1954.578 E(ANGL)=1687.174 | | E(DIHE)=1473.221 E(IMPR)=127.931 E(VDW )=435.010 E(ELEC)=-12790.923 | | E(HARM)=0.000 E(CDIH)=12.049 E(NCS )=0.000 E(NOE )=65.346 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 350 steps ----------------------- | E(kin)+E(total)=424.816 E(kin)=51.663 temperature=4.391 | | Etotal =423.015 grad(E)=0.762 E(BOND)=81.789 E(ANGL)=44.912 | | E(DIHE)=93.344 E(IMPR)=8.816 E(VDW )=80.937 E(ELEC)=341.959 | | E(HARM)=0.000 E(CDIH)=4.352 E(NCS )=0.000 E(NOE )=9.680 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 427917 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 429617 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 431492 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 433341 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 400 at 1.60000 ps -------------------------------- | E(kin)+E(total)=-1791.472 E(kin)=5871.178 temperature=499.031 | | Etotal =-7662.649 grad(E)=35.084 E(BOND)=1889.546 E(ANGL)=1702.562 | | E(DIHE)=1413.227 E(IMPR)=140.487 E(VDW )=407.152 E(ELEC)=-13303.156 | | E(HARM)=0.000 E(CDIH)=4.787 E(NCS )=0.000 E(NOE )=82.746 | | 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)=-1738.055 E(kin)=5888.431 temperature=500.497 | | Etotal =-7626.485 grad(E)=35.461 E(BOND)=1865.895 E(ANGL)=1709.239 | | E(DIHE)=1412.255 E(IMPR)=150.369 E(VDW )=397.119 E(ELEC)=-13239.063 | | E(HARM)=0.000 E(CDIH)=10.448 E(NCS )=0.000 E(NOE )=67.252 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=20.776 E(kin)=36.778 temperature=3.126 | | Etotal =43.785 grad(E)=0.307 E(BOND)=52.821 E(ANGL)=40.096 | | E(DIHE)=4.098 E(IMPR)=5.700 E(VDW )=13.042 E(ELEC)=40.032 | | E(HARM)=0.000 E(CDIH)=4.038 E(NCS )=0.000 E(NOE )=12.035 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 400 steps ----------------------------- | E(kin)+E(total)=-1205.104 E(kin)=5904.369 temperature=501.852 | | Etotal =-7109.473 grad(E)=36.284 E(BOND)=1943.493 E(ANGL)=1689.932 | | E(DIHE)=1465.601 E(IMPR)=130.736 E(VDW )=430.274 E(ELEC)=-12846.941 | | E(HARM)=0.000 E(CDIH)=11.849 E(NCS )=0.000 E(NOE )=65.584 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 400 steps ----------------------- | E(kin)+E(total)=445.579 E(kin)=50.406 temperature=4.284 | | Etotal =441.588 grad(E)=0.785 E(BOND)=84.037 E(ANGL)=44.935 | | E(DIHE)=89.625 E(IMPR)=11.275 E(VDW )=76.878 E(ELEC)=352.824 | | E(HARM)=0.000 E(CDIH)=4.346 E(NCS )=0.000 E(NOE )=10.024 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 435236 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 436873 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 438519 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 440211 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 441920 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 450 at 1.80000 ps -------------------------------- | E(kin)+E(total)=-1863.421 E(kin)=5825.599 temperature=495.157 | | Etotal =-7689.021 grad(E)=35.692 E(BOND)=1895.707 E(ANGL)=1726.613 | | E(DIHE)=1394.023 E(IMPR)=147.855 E(VDW )=447.649 E(ELEC)=-13384.555 | | E(HARM)=0.000 E(CDIH)=12.165 E(NCS )=0.000 E(NOE )=71.523 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1868.483 E(kin)=5891.459 temperature=500.754 | | Etotal =-7759.942 grad(E)=35.324 E(BOND)=1865.615 E(ANGL)=1704.198 | | E(DIHE)=1393.199 E(IMPR)=140.978 E(VDW )=400.840 E(ELEC)=-13348.104 | | E(HARM)=0.000 E(CDIH)=11.088 E(NCS )=0.000 E(NOE )=72.243 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=48.208 E(kin)=48.475 temperature=4.120 | | Etotal =57.930 grad(E)=0.261 E(BOND)=44.612 E(ANGL)=24.774 | | E(DIHE)=8.171 E(IMPR)=4.484 E(VDW )=32.185 E(ELEC)=44.948 | | E(HARM)=0.000 E(CDIH)=2.689 E(NCS )=0.000 E(NOE )=7.364 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 450 steps ----------------------------- | E(kin)+E(total)=-1278.813 E(kin)=5902.935 temperature=501.730 | | Etotal =-7181.748 grad(E)=36.178 E(BOND)=1934.840 E(ANGL)=1691.517 | | E(DIHE)=1457.556 E(IMPR)=131.874 E(VDW )=427.004 E(ELEC)=-12902.626 | | E(HARM)=0.000 E(CDIH)=11.764 E(NCS )=0.000 E(NOE )=66.324 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 450 steps ----------------------- | E(kin)+E(total)=469.258 E(kin)=50.359 temperature=4.280 | | Etotal =464.214 grad(E)=0.804 E(BOND)=84.248 E(ANGL)=43.395 | | E(DIHE)=87.552 E(IMPR)=11.207 E(VDW )=73.852 E(ELEC)=368.353 | | E(HARM)=0.000 E(CDIH)=4.202 E(NCS )=0.000 E(NOE )=9.986 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 443875 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 445855 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 447714 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 449757 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 500 at 2.00000 ps -------------------------------- | E(kin)+E(total)=-1956.322 E(kin)=5874.095 temperature=499.279 | | Etotal =-7830.417 grad(E)=35.337 E(BOND)=1895.566 E(ANGL)=1703.947 | | E(DIHE)=1357.815 E(IMPR)=137.221 E(VDW )=488.628 E(ELEC)=-13485.164 | | E(HARM)=0.000 E(CDIH)=10.953 E(NCS )=0.000 E(NOE )=60.618 | | 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)=-1919.400 E(kin)=5895.557 temperature=501.103 | | Etotal =-7814.958 grad(E)=35.254 E(BOND)=1867.343 E(ANGL)=1685.998 | | E(DIHE)=1370.995 E(IMPR)=139.013 E(VDW )=470.619 E(ELEC)=-13432.372 | | E(HARM)=0.000 E(CDIH)=10.541 E(NCS )=0.000 E(NOE )=72.905 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=73.265 E(kin)=56.507 temperature=4.803 | | Etotal =87.139 grad(E)=0.341 E(BOND)=39.723 E(ANGL)=39.104 | | E(DIHE)=11.712 E(IMPR)=5.734 E(VDW )=24.139 E(ELEC)=50.333 | | E(HARM)=0.000 E(CDIH)=2.810 E(NCS )=0.000 E(NOE )=11.667 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 500 steps ----------------------------- | E(kin)+E(total)=-1342.872 E(kin)=5902.197 temperature=501.667 | | Etotal =-7245.069 grad(E)=36.085 E(BOND)=1928.090 E(ANGL)=1690.965 | | E(DIHE)=1448.900 E(IMPR)=132.588 E(VDW )=431.365 E(ELEC)=-12955.600 | | E(HARM)=0.000 E(CDIH)=11.642 E(NCS )=0.000 E(NOE )=66.982 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 500 steps ----------------------- | E(kin)+E(total)=485.439 E(kin)=51.055 temperature=4.340 | | Etotal =480.406 grad(E)=0.819 E(BOND)=83.401 E(ANGL)=43.017 | | E(DIHE)=87.102 E(IMPR)=10.996 E(VDW )=71.682 E(ELEC)=384.221 | | E(HARM)=0.000 E(CDIH)=4.100 E(NCS )=0.000 E(NOE )=10.357 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 451743 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 453389 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 455044 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 456291 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 457914 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 550 at 2.20000 ps -------------------------------- | E(kin)+E(total)=-2059.288 E(kin)=5903.596 temperature=501.786 | | Etotal =-7962.883 grad(E)=34.837 E(BOND)=1860.797 E(ANGL)=1638.570 | | E(DIHE)=1360.285 E(IMPR)=143.893 E(VDW )=354.392 E(ELEC)=-13410.659 | | E(HARM)=0.000 E(CDIH)=7.512 E(NCS )=0.000 E(NOE )=82.327 | | 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)=-2001.199 E(kin)=5895.681 temperature=501.113 | | Etotal =-7896.880 grad(E)=35.105 E(BOND)=1843.456 E(ANGL)=1711.657 | | E(DIHE)=1357.483 E(IMPR)=145.700 E(VDW )=417.208 E(ELEC)=-13442.687 | | E(HARM)=0.000 E(CDIH)=10.743 E(NCS )=0.000 E(NOE )=59.561 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=25.474 E(kin)=36.385 temperature=3.093 | | Etotal =48.139 grad(E)=0.416 E(BOND)=41.003 E(ANGL)=42.782 | | E(DIHE)=6.760 E(IMPR)=5.370 E(VDW )=33.077 E(ELEC)=27.248 | | E(HARM)=0.000 E(CDIH)=3.990 E(NCS )=0.000 E(NOE )=9.036 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 550 steps ----------------------------- | E(kin)+E(total)=-1402.720 E(kin)=5901.604 temperature=501.617 | | Etotal =-7304.324 grad(E)=35.996 E(BOND)=1920.396 E(ANGL)=1692.846 | | E(DIHE)=1440.589 E(IMPR)=133.780 E(VDW )=430.078 E(ELEC)=-12999.881 | | E(HARM)=0.000 E(CDIH)=11.560 E(NCS )=0.000 E(NOE )=66.308 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 550 steps ----------------------- | E(kin)+E(total)=500.105 E(kin)=49.935 temperature=4.244 | | Etotal =495.108 grad(E)=0.840 E(BOND)=84.073 E(ANGL)=43.405 | | E(DIHE)=87.132 E(IMPR)=11.259 E(VDW )=69.189 E(ELEC)=392.276 | | E(HARM)=0.000 E(CDIH)=4.099 E(NCS )=0.000 E(NOE )=10.464 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 459662 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 461371 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 462644 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 463967 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 600 at 2.40000 ps -------------------------------- | E(kin)+E(total)=-2059.384 E(kin)=5834.677 temperature=495.928 | | Etotal =-7894.061 grad(E)=35.036 E(BOND)=1942.601 E(ANGL)=1653.700 | | E(DIHE)=1349.998 E(IMPR)=145.585 E(VDW )=355.699 E(ELEC)=-13417.561 | | E(HARM)=0.000 E(CDIH)=14.454 E(NCS )=0.000 E(NOE )=61.463 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2054.029 E(kin)=5881.141 temperature=499.878 | | Etotal =-7935.170 grad(E)=35.000 E(BOND)=1833.969 E(ANGL)=1698.688 | | E(DIHE)=1341.816 E(IMPR)=149.069 E(VDW )=388.868 E(ELEC)=-13424.924 | | E(HARM)=0.000 E(CDIH)=9.733 E(NCS )=0.000 E(NOE )=67.612 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=19.284 E(kin)=48.343 temperature=4.109 | | Etotal =53.681 grad(E)=0.575 E(BOND)=48.131 E(ANGL)=42.065 | | E(DIHE)=9.504 E(IMPR)=4.891 E(VDW )=25.794 E(ELEC)=64.433 | | E(HARM)=0.000 E(CDIH)=3.036 E(NCS )=0.000 E(NOE )=12.604 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 600 steps ----------------------------- | E(kin)+E(total)=-1456.996 E(kin)=5899.899 temperature=501.472 | | Etotal =-7356.895 grad(E)=35.913 E(BOND)=1913.194 E(ANGL)=1693.333 | | E(DIHE)=1432.358 E(IMPR)=135.054 E(VDW )=426.644 E(ELEC)=-13035.301 | | E(HARM)=0.000 E(CDIH)=11.408 E(NCS )=0.000 E(NOE )=66.416 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 600 steps ----------------------- | E(kin)+E(total)=511.564 E(kin)=50.125 temperature=4.260 | | Etotal =505.317 grad(E)=0.866 E(BOND)=85.105 E(ANGL)=43.325 | | E(DIHE)=87.818 E(IMPR)=11.664 E(VDW )=67.627 E(ELEC)=393.959 | | E(HARM)=0.000 E(CDIH)=4.052 E(NCS )=0.000 E(NOE )=10.665 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 465513 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 467003 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 468210 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 469580 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 470905 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 650 at 2.60000 ps -------------------------------- | E(kin)+E(total)=-2082.528 E(kin)=5900.162 temperature=501.494 | | Etotal =-7982.690 grad(E)=34.554 E(BOND)=1844.062 E(ANGL)=1690.504 | | E(DIHE)=1364.309 E(IMPR)=142.511 E(VDW )=438.396 E(ELEC)=-13541.322 | | E(HARM)=0.000 E(CDIH)=9.910 E(NCS )=0.000 E(NOE )=68.939 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2080.506 E(kin)=5885.854 temperature=500.278 | | Etotal =-7966.360 grad(E)=34.917 E(BOND)=1822.490 E(ANGL)=1708.078 | | E(DIHE)=1341.537 E(IMPR)=142.726 E(VDW )=397.415 E(ELEC)=-13454.025 | | E(HARM)=0.000 E(CDIH)=12.368 E(NCS )=0.000 E(NOE )=63.053 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=21.573 E(kin)=38.731 temperature=3.292 | | Etotal =41.911 grad(E)=0.312 E(BOND)=39.941 E(ANGL)=34.645 | | E(DIHE)=11.996 E(IMPR)=2.526 E(VDW )=40.836 E(ELEC)=64.772 | | E(HARM)=0.000 E(CDIH)=4.220 E(NCS )=0.000 E(NOE )=4.471 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 650 steps ----------------------------- | E(kin)+E(total)=-1504.958 E(kin)=5898.819 temperature=501.380 | | Etotal =-7403.777 grad(E)=35.837 E(BOND)=1906.216 E(ANGL)=1694.467 | | E(DIHE)=1425.372 E(IMPR)=135.644 E(VDW )=424.396 E(ELEC)=-13067.511 | | E(HARM)=0.000 E(CDIH)=11.482 E(NCS )=0.000 E(NOE )=66.158 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 650 steps ----------------------- | E(kin)+E(total)=518.853 E(kin)=49.483 temperature=4.206 | | Etotal =512.067 grad(E)=0.877 E(BOND)=85.980 E(ANGL)=42.900 | | E(DIHE)=87.839 E(IMPR)=11.413 E(VDW )=66.412 E(ELEC)=395.015 | | E(HARM)=0.000 E(CDIH)=4.074 E(NCS )=0.000 E(NOE )=10.360 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 472357 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 473589 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 474733 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 475699 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 700 at 2.80000 ps -------------------------------- | E(kin)+E(total)=-2110.421 E(kin)=5909.609 temperature=502.297 | | Etotal =-8020.030 grad(E)=34.877 E(BOND)=1805.096 E(ANGL)=1626.617 | | E(DIHE)=1350.482 E(IMPR)=139.645 E(VDW )=378.353 E(ELEC)=-13402.187 | | E(HARM)=0.000 E(CDIH)=18.209 E(NCS )=0.000 E(NOE )=63.756 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2111.374 E(kin)=5888.319 temperature=500.488 | | Etotal =-7999.692 grad(E)=34.835 E(BOND)=1814.399 E(ANGL)=1670.510 | | E(DIHE)=1360.202 E(IMPR)=145.913 E(VDW )=380.491 E(ELEC)=-13446.854 | | E(HARM)=0.000 E(CDIH)=11.058 E(NCS )=0.000 E(NOE )=64.588 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=34.349 E(kin)=44.235 temperature=3.760 | | Etotal =51.469 grad(E)=0.261 E(BOND)=48.135 E(ANGL)=37.839 | | E(DIHE)=12.348 E(IMPR)=5.430 E(VDW )=46.266 E(ELEC)=53.638 | | E(HARM)=0.000 E(CDIH)=3.392 E(NCS )=0.000 E(NOE )=6.523 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 700 steps ----------------------------- | E(kin)+E(total)=-1548.273 E(kin)=5898.069 temperature=501.316 | | Etotal =-7446.342 grad(E)=35.765 E(BOND)=1899.658 E(ANGL)=1692.756 | | E(DIHE)=1420.717 E(IMPR)=136.377 E(VDW )=421.259 E(ELEC)=-13094.607 | | E(HARM)=0.000 E(CDIH)=11.451 E(NCS )=0.000 E(NOE )=66.045 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 700 steps ----------------------- | E(kin)+E(total)=523.884 E(kin)=49.202 temperature=4.182 | | Etotal =516.939 grad(E)=0.887 E(BOND)=87.116 E(ANGL)=43.004 | | E(DIHE)=86.354 E(IMPR)=11.404 E(VDW )=66.153 E(ELEC)=393.245 | | E(HARM)=0.000 E(CDIH)=4.030 E(NCS )=0.000 E(NOE )=10.142 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 476567 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 477357 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 478184 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 478793 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 750 at 3.00000 ps -------------------------------- | E(kin)+E(total)=-2092.757 E(kin)=5829.501 temperature=495.488 | | Etotal =-7922.258 grad(E)=35.151 E(BOND)=1829.692 E(ANGL)=1777.686 | | E(DIHE)=1338.083 E(IMPR)=141.282 E(VDW )=296.235 E(ELEC)=-13383.180 | | E(HARM)=0.000 E(CDIH)=15.765 E(NCS )=0.000 E(NOE )=62.179 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2113.989 E(kin)=5877.820 temperature=499.595 | | Etotal =-7991.809 grad(E)=34.787 E(BOND)=1811.502 E(ANGL)=1702.092 | | E(DIHE)=1323.014 E(IMPR)=141.056 E(VDW )=367.648 E(ELEC)=-13413.356 | | E(HARM)=0.000 E(CDIH)=15.065 E(NCS )=0.000 E(NOE )=61.170 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=17.911 E(kin)=46.422 temperature=3.946 | | Etotal =47.280 grad(E)=0.263 E(BOND)=45.586 E(ANGL)=40.506 | | E(DIHE)=10.063 E(IMPR)=4.159 E(VDW )=27.507 E(ELEC)=37.759 | | E(HARM)=0.000 E(CDIH)=5.763 E(NCS )=0.000 E(NOE )=7.634 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 750 steps ----------------------------- | E(kin)+E(total)=-1585.988 E(kin)=5896.719 temperature=501.202 | | Etotal =-7482.707 grad(E)=35.700 E(BOND)=1893.781 E(ANGL)=1693.378 | | E(DIHE)=1414.203 E(IMPR)=136.689 E(VDW )=417.685 E(ELEC)=-13115.857 | | E(HARM)=0.000 E(CDIH)=11.692 E(NCS )=0.000 E(NOE )=65.720 | | 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 750 steps ----------------------- | E(kin)+E(total)=525.444 E(kin)=49.281 temperature=4.189 | | Etotal =517.758 grad(E)=0.893 E(BOND)=87.780 E(ANGL)=42.905 | | E(DIHE)=86.952 E(IMPR)=11.131 E(VDW )=65.679 E(ELEC)=388.264 | | E(HARM)=0.000 E(CDIH)=4.265 E(NCS )=0.000 E(NOE )=10.068 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 479540 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 480282 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 480638 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 480977 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 481667 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 800 at 3.20000 ps -------------------------------- | E(kin)+E(total)=-2136.430 E(kin)=5900.042 temperature=501.484 | | Etotal =-8036.472 grad(E)=34.818 E(BOND)=1787.737 E(ANGL)=1706.357 | | E(DIHE)=1365.123 E(IMPR)=136.624 E(VDW )=349.310 E(ELEC)=-13472.782 | | E(HARM)=0.000 E(CDIH)=15.444 E(NCS )=0.000 E(NOE )=75.715 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2177.766 E(kin)=5890.072 temperature=500.637 | | Etotal =-8067.839 grad(E)=34.667 E(BOND)=1798.855 E(ANGL)=1697.919 | | E(DIHE)=1348.584 E(IMPR)=136.456 E(VDW )=337.312 E(ELEC)=-13469.926 | | E(HARM)=0.000 E(CDIH)=14.604 E(NCS )=0.000 E(NOE )=68.358 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=42.576 E(kin)=46.134 temperature=3.921 | | Etotal =49.260 grad(E)=0.189 E(BOND)=40.089 E(ANGL)=21.411 | | E(DIHE)=7.109 E(IMPR)=2.355 E(VDW )=34.283 E(ELEC)=41.808 | | E(HARM)=0.000 E(CDIH)=3.869 E(NCS )=0.000 E(NOE )=8.291 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 800 steps ----------------------------- | E(kin)+E(total)=-1622.974 E(kin)=5896.303 temperature=501.166 | | Etotal =-7519.277 grad(E)=35.635 E(BOND)=1887.848 E(ANGL)=1693.662 | | E(DIHE)=1410.102 E(IMPR)=136.675 E(VDW )=412.662 E(ELEC)=-13137.986 | | E(HARM)=0.000 E(CDIH)=11.874 E(NCS )=0.000 E(NOE )=65.885 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 800 steps ----------------------- | E(kin)+E(total)=528.648 E(kin)=49.116 temperature=4.175 | | Etotal =521.087 grad(E)=0.902 E(BOND)=88.613 E(ANGL)=41.900 | | E(DIHE)=85.695 E(IMPR)=10.793 E(VDW )=67.053 E(ELEC)=385.723 | | E(HARM)=0.000 E(CDIH)=4.299 E(NCS )=0.000 E(NOE )=9.987 | | 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 482037 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 482256 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 482901 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 483236 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 850 at 3.40000 ps -------------------------------- | E(kin)+E(total)=-2177.460 E(kin)=5883.445 temperature=500.073 | | Etotal =-8060.906 grad(E)=34.638 E(BOND)=1782.400 E(ANGL)=1745.745 | | E(DIHE)=1350.671 E(IMPR)=146.602 E(VDW )=294.776 E(ELEC)=-13461.650 | | E(HARM)=0.000 E(CDIH)=11.731 E(NCS )=0.000 E(NOE )=68.819 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2178.107 E(kin)=5886.335 temperature=500.319 | | Etotal =-8064.442 grad(E)=34.670 E(BOND)=1795.928 E(ANGL)=1725.561 | | E(DIHE)=1345.540 E(IMPR)=146.919 E(VDW )=331.561 E(ELEC)=-13486.456 | | E(HARM)=0.000 E(CDIH)=12.172 E(NCS )=0.000 E(NOE )=64.333 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=34.103 E(kin)=35.618 temperature=3.027 | | Etotal =45.020 grad(E)=0.207 E(BOND)=30.481 E(ANGL)=20.490 | | E(DIHE)=14.017 E(IMPR)=5.933 E(VDW )=29.260 E(ELEC)=32.932 | | E(HARM)=0.000 E(CDIH)=4.695 E(NCS )=0.000 E(NOE )=4.242 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 850 steps ----------------------------- | E(kin)+E(total)=-1655.629 E(kin)=5895.717 temperature=501.116 | | Etotal =-7551.346 grad(E)=35.578 E(BOND)=1882.441 E(ANGL)=1695.539 | | E(DIHE)=1406.304 E(IMPR)=137.277 E(VDW )=407.891 E(ELEC)=-13158.484 | | E(HARM)=0.000 E(CDIH)=11.892 E(NCS )=0.000 E(NOE )=65.794 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 850 steps ----------------------- | E(kin)+E(total)=529.301 E(kin)=48.483 temperature=4.121 | | Etotal =521.664 grad(E)=0.905 E(BOND)=88.954 E(ANGL)=41.634 | | E(DIHE)=84.581 E(IMPR)=10.841 E(VDW )=68.163 E(ELEC)=383.167 | | E(HARM)=0.000 E(CDIH)=4.324 E(NCS )=0.000 E(NOE )=9.750 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 483455 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 483878 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 484066 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 484316 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 484802 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 900 at 3.60000 ps -------------------------------- | E(kin)+E(total)=-2175.949 E(kin)=5930.208 temperature=504.048 | | Etotal =-8106.157 grad(E)=34.686 E(BOND)=1786.833 E(ANGL)=1683.555 | | E(DIHE)=1364.090 E(IMPR)=147.211 E(VDW )=329.007 E(ELEC)=-13494.326 | | E(HARM)=0.000 E(CDIH)=13.967 E(NCS )=0.000 E(NOE )=63.506 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2201.621 E(kin)=5884.457 temperature=500.159 | | Etotal =-8086.078 grad(E)=34.645 E(BOND)=1793.419 E(ANGL)=1700.376 | | E(DIHE)=1360.398 E(IMPR)=148.070 E(VDW )=306.440 E(ELEC)=-13464.283 | | E(HARM)=0.000 E(CDIH)=12.576 E(NCS )=0.000 E(NOE )=56.926 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=32.665 E(kin)=36.150 temperature=3.073 | | Etotal =45.337 grad(E)=0.256 E(BOND)=38.267 E(ANGL)=23.822 | | E(DIHE)=13.589 E(IMPR)=4.803 E(VDW )=29.501 E(ELEC)=32.533 | | E(HARM)=0.000 E(CDIH)=3.523 E(NCS )=0.000 E(NOE )=6.571 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 900 steps ----------------------------- | E(kin)+E(total)=-1685.962 E(kin)=5895.091 temperature=501.063 | | Etotal =-7581.053 grad(E)=35.527 E(BOND)=1877.495 E(ANGL)=1695.807 | | E(DIHE)=1403.754 E(IMPR)=137.877 E(VDW )=402.255 E(ELEC)=-13175.473 | | E(HARM)=0.000 E(CDIH)=11.930 E(NCS )=0.000 E(NOE )=65.301 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 900 steps ----------------------- | E(kin)+E(total)=529.430 E(kin)=47.951 temperature=4.076 | | Etotal =521.662 grad(E)=0.907 E(BOND)=89.277 E(ANGL)=40.864 | | E(DIHE)=82.930 E(IMPR)=10.881 E(VDW )=70.544 E(ELEC)=378.980 | | E(HARM)=0.000 E(CDIH)=4.286 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 484819 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 485167 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 485303 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 485376 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 950 at 3.80000 ps -------------------------------- | E(kin)+E(total)=-2339.434 E(kin)=5907.894 temperature=502.151 | | Etotal =-8247.328 grad(E)=34.814 E(BOND)=1768.663 E(ANGL)=1638.132 | | E(DIHE)=1327.406 E(IMPR)=133.316 E(VDW )=332.216 E(ELEC)=-13514.546 | | E(HARM)=0.000 E(CDIH)=4.784 E(NCS )=0.000 E(NOE )=62.701 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2293.148 E(kin)=5902.073 temperature=501.657 | | Etotal =-8195.221 grad(E)=34.652 E(BOND)=1796.796 E(ANGL)=1660.810 | | E(DIHE)=1351.992 E(IMPR)=142.068 E(VDW )=326.508 E(ELEC)=-13543.266 | | E(HARM)=0.000 E(CDIH)=9.423 E(NCS )=0.000 E(NOE )=60.447 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=42.652 E(kin)=33.255 temperature=2.827 | | Etotal =39.292 grad(E)=0.196 E(BOND)=28.044 E(ANGL)=18.514 | | E(DIHE)=20.753 E(IMPR)=6.300 E(VDW )=12.322 E(ELEC)=23.877 | | E(HARM)=0.000 E(CDIH)=3.850 E(NCS )=0.000 E(NOE )=6.511 | | 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 950 steps ----------------------------- | E(kin)+E(total)=-1717.919 E(kin)=5895.459 temperature=501.094 | | Etotal =-7613.378 grad(E)=35.481 E(BOND)=1873.248 E(ANGL)=1693.965 | | E(DIHE)=1401.030 E(IMPR)=138.098 E(VDW )=398.269 E(ELEC)=-13194.830 | | E(HARM)=0.000 E(CDIH)=11.798 E(NCS )=0.000 E(NOE )=65.046 | | 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 950 steps ----------------------- | E(kin)+E(total)=532.937 E(kin)=47.317 temperature=4.022 | | Etotal =526.021 grad(E)=0.905 E(BOND)=88.977 E(ANGL)=40.756 | | E(DIHE)=81.680 E(IMPR)=10.730 E(VDW )=70.771 E(ELEC)=377.943 | | E(HARM)=0.000 E(CDIH)=4.301 E(NCS )=0.000 E(NOE )=9.728 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 485388 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 485427 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 485136 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 484814 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 484649 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1000 at 4.00000 ps -------------------------------- | E(kin)+E(total)=-2112.136 E(kin)=5858.808 temperature=497.979 | | Etotal =-7970.944 grad(E)=35.089 E(BOND)=1803.916 E(ANGL)=1710.697 | | E(DIHE)=1338.302 E(IMPR)=149.311 E(VDW )=263.521 E(ELEC)=-13321.532 | | E(HARM)=0.000 E(CDIH)=8.972 E(NCS )=0.000 E(NOE )=75.869 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2245.343 E(kin)=5853.786 temperature=497.552 | | Etotal =-8099.130 grad(E)=34.720 E(BOND)=1799.202 E(ANGL)=1690.988 | | E(DIHE)=1332.133 E(IMPR)=145.232 E(VDW )=285.417 E(ELEC)=-13426.354 | | E(HARM)=0.000 E(CDIH)=14.541 E(NCS )=0.000 E(NOE )=59.709 | | 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)=82.591 E(kin)=44.669 temperature=3.797 | | Etotal =95.934 grad(E)=0.315 E(BOND)=37.439 E(ANGL)=39.802 | | E(DIHE)=12.738 E(IMPR)=6.690 E(VDW )=29.241 E(ELEC)=68.659 | | E(HARM)=0.000 E(CDIH)=4.742 E(NCS )=0.000 E(NOE )=9.145 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 1000 steps ----------------------------- | E(kin)+E(total)=-1744.290 E(kin)=5893.375 temperature=500.917 | | Etotal =-7637.665 grad(E)=35.442 E(BOND)=1869.546 E(ANGL)=1693.817 | | E(DIHE)=1397.585 E(IMPR)=138.454 E(VDW )=392.626 E(ELEC)=-13206.407 | | E(HARM)=0.000 E(CDIH)=11.935 E(NCS )=0.000 E(NOE )=64.779 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1000 steps ----------------------- | E(kin)+E(total)=532.330 E(kin)=48.054 temperature=4.084 | | Etotal =523.957 grad(E)=0.901 E(BOND)=88.609 E(ANGL)=40.714 | | E(DIHE)=81.065 E(IMPR)=10.678 E(VDW )=73.524 E(ELEC)=372.130 | | E(HARM)=0.000 E(CDIH)=4.365 E(NCS )=0.000 E(NOE )=9.770 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 484351 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 484002 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 483799 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 483338 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1050 at 4.20000 ps -------------------------------- | E(kin)+E(total)=-2007.593 E(kin)=5941.365 temperature=504.996 | | Etotal =-7948.958 grad(E)=35.073 E(BOND)=1804.329 E(ANGL)=1704.796 | | E(DIHE)=1360.758 E(IMPR)=157.121 E(VDW )=245.854 E(ELEC)=-13307.183 | | E(HARM)=0.000 E(CDIH)=11.927 E(NCS )=0.000 E(NOE )=73.440 | | 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)=-2044.118 E(kin)=5871.903 temperature=499.092 | | Etotal =-7916.020 grad(E)=34.998 E(BOND)=1819.631 E(ANGL)=1689.667 | | E(DIHE)=1342.530 E(IMPR)=154.660 E(VDW )=258.161 E(ELEC)=-13266.848 | | E(HARM)=0.000 E(CDIH)=11.733 E(NCS )=0.000 E(NOE )=74.445 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=32.693 E(kin)=42.271 temperature=3.593 | | Etotal =48.007 grad(E)=0.411 E(BOND)=37.524 E(ANGL)=21.751 | | E(DIHE)=9.404 E(IMPR)=6.731 E(VDW )=12.702 E(ELEC)=32.164 | | E(HARM)=0.000 E(CDIH)=4.642 E(NCS )=0.000 E(NOE )=7.002 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1050 steps ----------------------------- | E(kin)+E(total)=-1758.568 E(kin)=5892.353 temperature=500.830 | | Etotal =-7650.920 grad(E)=35.421 E(BOND)=1867.169 E(ANGL)=1693.619 | | E(DIHE)=1394.963 E(IMPR)=139.226 E(VDW )=386.223 E(ELEC)=-13209.285 | | E(HARM)=0.000 E(CDIH)=11.925 E(NCS )=0.000 E(NOE )=65.239 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1050 steps ----------------------- | E(kin)+E(total)=523.459 E(kin)=48.013 temperature=4.081 | | Etotal =514.861 grad(E)=0.889 E(BOND)=87.509 E(ANGL)=40.025 | | E(DIHE)=80.002 E(IMPR)=11.075 E(VDW )=77.305 E(ELEC)=363.458 | | E(HARM)=0.000 E(CDIH)=4.379 E(NCS )=0.000 E(NOE )=9.873 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 482887 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 482480 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 482032 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 481746 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1100 at 4.40000 ps -------------------------------- | E(kin)+E(total)=-2093.226 E(kin)=5925.752 temperature=503.669 | | Etotal =-8018.978 grad(E)=34.486 E(BOND)=1814.135 E(ANGL)=1688.586 | | E(DIHE)=1324.991 E(IMPR)=132.308 E(VDW )=252.439 E(ELEC)=-13306.626 | | E(HARM)=0.000 E(CDIH)=11.684 E(NCS )=0.000 E(NOE )=63.506 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2107.689 E(kin)=5892.134 temperature=500.812 | | Etotal =-7999.823 grad(E)=34.905 E(BOND)=1820.987 E(ANGL)=1689.428 | | E(DIHE)=1348.455 E(IMPR)=154.585 E(VDW )=275.956 E(ELEC)=-13363.615 | | E(HARM)=0.000 E(CDIH)=12.696 E(NCS )=0.000 E(NOE )=61.686 | | 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)=32.323 E(kin)=46.265 temperature=3.932 | | Etotal =42.699 grad(E)=0.298 E(BOND)=32.595 E(ANGL)=24.082 | | E(DIHE)=10.416 E(IMPR)=8.128 E(VDW )=21.270 E(ELEC)=36.718 | | E(HARM)=0.000 E(CDIH)=3.552 E(NCS )=0.000 E(NOE )=7.867 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1100 steps ----------------------------- | E(kin)+E(total)=-1774.437 E(kin)=5892.343 temperature=500.830 | | Etotal =-7666.780 grad(E)=35.398 E(BOND)=1865.070 E(ANGL)=1693.428 | | E(DIHE)=1392.849 E(IMPR)=139.924 E(VDW )=381.211 E(ELEC)=-13216.300 | | E(HARM)=0.000 E(CDIH)=11.960 E(NCS )=0.000 E(NOE )=65.078 | | 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 1100 steps ----------------------- | E(kin)+E(total)=516.614 E(kin)=47.935 temperature=4.074 | | Etotal =508.328 grad(E)=0.877 E(BOND)=86.316 E(ANGL)=39.450 | | E(DIHE)=78.792 E(IMPR)=11.416 E(VDW )=79.073 E(ELEC)=356.639 | | E(HARM)=0.000 E(CDIH)=4.348 E(NCS )=0.000 E(NOE )=9.819 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 481340 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 481184 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 480625 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 480311 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 479643 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1150 at 4.60000 ps -------------------------------- | E(kin)+E(total)=-2114.914 E(kin)=5901.401 temperature=501.600 | | Etotal =-8016.315 grad(E)=34.734 E(BOND)=1827.126 E(ANGL)=1652.403 | | E(DIHE)=1311.095 E(IMPR)=138.734 E(VDW )=279.272 E(ELEC)=-13297.125 | | E(HARM)=0.000 E(CDIH)=6.141 E(NCS )=0.000 E(NOE )=66.039 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2095.554 E(kin)=5885.518 temperature=500.250 | | Etotal =-7981.072 grad(E)=34.866 E(BOND)=1811.955 E(ANGL)=1694.435 | | E(DIHE)=1321.639 E(IMPR)=140.624 E(VDW )=264.233 E(ELEC)=-13285.335 | | E(HARM)=0.000 E(CDIH)=11.406 E(NCS )=0.000 E(NOE )=59.970 | | 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)=15.613 E(kin)=36.645 temperature=3.115 | | Etotal =39.159 grad(E)=0.293 E(BOND)=39.692 E(ANGL)=26.089 | | E(DIHE)=6.769 E(IMPR)=7.971 E(VDW )=20.761 E(ELEC)=45.335 | | E(HARM)=0.000 E(CDIH)=3.612 E(NCS )=0.000 E(NOE )=8.454 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1150 steps ----------------------------- | E(kin)+E(total)=-1788.398 E(kin)=5892.046 temperature=500.804 | | Etotal =-7680.444 grad(E)=35.375 E(BOND)=1862.760 E(ANGL)=1693.472 | | E(DIHE)=1389.753 E(IMPR)=139.955 E(VDW )=376.125 E(ELEC)=-13219.301 | | E(HARM)=0.000 E(CDIH)=11.936 E(NCS )=0.000 E(NOE )=64.856 | | 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 1150 steps ----------------------- | E(kin)+E(total)=509.495 E(kin)=47.520 temperature=4.039 | | Etotal =501.336 grad(E)=0.867 E(BOND)=85.513 E(ANGL)=38.965 | | E(DIHE)=78.429 E(IMPR)=11.289 E(VDW )=81.046 E(ELEC)=349.212 | | E(HARM)=0.000 E(CDIH)=4.320 E(NCS )=0.000 E(NOE )=9.819 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 479279 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 478901 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 478290 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 477834 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1200 at 4.80000 ps -------------------------------- | E(kin)+E(total)=-2055.392 E(kin)=5917.888 temperature=503.001 | | Etotal =-7973.280 grad(E)=34.801 E(BOND)=1834.475 E(ANGL)=1653.566 | | E(DIHE)=1336.529 E(IMPR)=151.640 E(VDW )=309.417 E(ELEC)=-13314.668 | | E(HARM)=0.000 E(CDIH)=8.505 E(NCS )=0.000 E(NOE )=47.255 | | 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)=-2038.103 E(kin)=5875.077 temperature=499.362 | | Etotal =-7913.180 grad(E)=34.995 E(BOND)=1817.235 E(ANGL)=1707.231 | | E(DIHE)=1326.437 E(IMPR)=147.869 E(VDW )=345.862 E(ELEC)=-13327.488 | | E(HARM)=0.000 E(CDIH)=11.004 E(NCS )=0.000 E(NOE )=58.671 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=36.508 E(kin)=32.935 temperature=2.799 | | Etotal =36.776 grad(E)=0.171 E(BOND)=27.754 E(ANGL)=31.830 | | E(DIHE)=7.454 E(IMPR)=7.624 E(VDW )=30.682 E(ELEC)=29.243 | | E(HARM)=0.000 E(CDIH)=3.971 E(NCS )=0.000 E(NOE )=9.846 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1200 steps ----------------------------- | E(kin)+E(total)=-1798.803 E(kin)=5891.339 temperature=500.744 | | Etotal =-7690.142 grad(E)=35.359 E(BOND)=1860.863 E(ANGL)=1694.045 | | E(DIHE)=1387.115 E(IMPR)=140.284 E(VDW )=374.864 E(ELEC)=-13223.809 | | E(HARM)=0.000 E(CDIH)=11.897 E(NCS )=0.000 E(NOE )=64.598 | | 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 1200 steps ----------------------- | E(kin)+E(total)=501.313 E(kin)=47.125 temperature=4.005 | | Etotal =493.036 grad(E)=0.853 E(BOND)=84.395 E(ANGL)=38.792 | | E(DIHE)=77.828 E(IMPR)=11.272 E(VDW )=79.816 E(ELEC)=342.594 | | E(HARM)=0.000 E(CDIH)=4.310 E(NCS )=0.000 E(NOE )=9.897 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 477275 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 476837 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 476412 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 475666 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1250 at 5.00000 ps -------------------------------- | E(kin)+E(total)=-2165.178 E(kin)=5888.418 temperature=500.496 | | Etotal =-8053.596 grad(E)=34.360 E(BOND)=1791.580 E(ANGL)=1670.424 | | E(DIHE)=1336.360 E(IMPR)=156.122 E(VDW )=230.860 E(ELEC)=-13311.363 | | E(HARM)=0.000 E(CDIH)=16.491 E(NCS )=0.000 E(NOE )=55.930 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2124.915 E(kin)=5894.881 temperature=501.045 | | Etotal =-8019.796 grad(E)=34.941 E(BOND)=1811.481 E(ANGL)=1672.745 | | E(DIHE)=1328.384 E(IMPR)=156.033 E(VDW )=260.459 E(ELEC)=-13316.147 | | E(HARM)=0.000 E(CDIH)=12.068 E(NCS )=0.000 E(NOE )=55.183 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=40.252 E(kin)=44.234 temperature=3.760 | | Etotal =51.774 grad(E)=0.211 E(BOND)=26.328 E(ANGL)=32.527 | | E(DIHE)=9.761 E(IMPR)=5.629 E(VDW )=18.824 E(ELEC)=24.617 | | E(HARM)=0.000 E(CDIH)=3.212 E(NCS )=0.000 E(NOE )=10.570 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1250 steps ----------------------------- | E(kin)+E(total)=-1811.847 E(kin)=5891.481 temperature=500.756 | | Etotal =-7703.328 grad(E)=35.342 E(BOND)=1858.888 E(ANGL)=1693.193 | | E(DIHE)=1384.766 E(IMPR)=140.914 E(VDW )=370.288 E(ELEC)=-13227.503 | | E(HARM)=0.000 E(CDIH)=11.904 E(NCS )=0.000 E(NOE )=64.221 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1250 steps ----------------------- | E(kin)+E(total)=495.389 E(kin)=47.018 temperature=3.996 | | Etotal =487.484 grad(E)=0.841 E(BOND)=83.421 E(ANGL)=38.786 | | E(DIHE)=77.144 E(IMPR)=11.522 E(VDW )=81.441 E(ELEC)=336.196 | | E(HARM)=0.000 E(CDIH)=4.272 E(NCS )=0.000 E(NOE )=10.095 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 475028 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 474449 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 474156 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 473806 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 473196 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1300 at 5.20000 ps -------------------------------- | E(kin)+E(total)=-2147.060 E(kin)=5921.271 temperature=503.288 | | Etotal =-8068.331 grad(E)=34.335 E(BOND)=1764.907 E(ANGL)=1653.337 | | E(DIHE)=1308.728 E(IMPR)=156.107 E(VDW )=178.410 E(ELEC)=-13208.014 | | E(HARM)=0.000 E(CDIH)=10.150 E(NCS )=0.000 E(NOE )=68.045 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2127.487 E(kin)=5880.700 temperature=499.840 | | Etotal =-8008.187 grad(E)=34.952 E(BOND)=1801.374 E(ANGL)=1691.929 | | E(DIHE)=1312.205 E(IMPR)=154.469 E(VDW )=229.637 E(ELEC)=-13267.244 | | E(HARM)=0.000 E(CDIH)=10.789 E(NCS )=0.000 E(NOE )=58.654 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=21.849 E(kin)=38.623 temperature=3.283 | | Etotal =40.993 grad(E)=0.292 E(BOND)=32.111 E(ANGL)=28.451 | | E(DIHE)=9.728 E(IMPR)=3.681 E(VDW )=41.131 E(ELEC)=41.649 | | E(HARM)=0.000 E(CDIH)=3.358 E(NCS )=0.000 E(NOE )=5.610 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1300 steps ----------------------------- | E(kin)+E(total)=-1823.987 E(kin)=5891.066 temperature=500.721 | | Etotal =-7715.053 grad(E)=35.327 E(BOND)=1856.676 E(ANGL)=1693.145 | | E(DIHE)=1381.975 E(IMPR)=141.436 E(VDW )=364.878 E(ELEC)=-13229.031 | | E(HARM)=0.000 E(CDIH)=11.861 E(NCS )=0.000 E(NOE )=64.007 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1300 steps ----------------------- | E(kin)+E(total)=489.565 E(kin)=46.769 temperature=3.975 | | Etotal =481.667 grad(E)=0.830 E(BOND)=82.785 E(ANGL)=38.441 | | E(DIHE)=76.946 E(IMPR)=11.618 E(VDW )=84.700 E(ELEC)=329.857 | | E(HARM)=0.000 E(CDIH)=4.245 E(NCS )=0.000 E(NOE )=10.017 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 472783 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 472413 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 471845 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 471222 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1350 at 5.40000 ps -------------------------------- | E(kin)+E(total)=-1999.534 E(kin)=5908.731 temperature=502.223 | | Etotal =-7908.266 grad(E)=35.071 E(BOND)=1825.637 E(ANGL)=1679.550 | | E(DIHE)=1305.937 E(IMPR)=143.192 E(VDW )=306.135 E(ELEC)=-13226.740 | | E(HARM)=0.000 E(CDIH)=7.525 E(NCS )=0.000 E(NOE )=50.499 | | 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)=-2038.105 E(kin)=5865.352 temperature=498.535 | | Etotal =-7903.457 grad(E)=35.155 E(BOND)=1812.126 E(ANGL)=1695.952 | | E(DIHE)=1318.869 E(IMPR)=151.985 E(VDW )=215.019 E(ELEC)=-13169.708 | | E(HARM)=0.000 E(CDIH)=10.834 E(NCS )=0.000 E(NOE )=61.466 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=53.352 E(kin)=41.422 temperature=3.521 | | Etotal =54.471 grad(E)=0.274 E(BOND)=27.221 E(ANGL)=20.332 | | E(DIHE)=6.451 E(IMPR)=5.409 E(VDW )=42.736 E(ELEC)=39.827 | | E(HARM)=0.000 E(CDIH)=4.532 E(NCS )=0.000 E(NOE )=4.203 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1350 steps ----------------------------- | E(kin)+E(total)=-1831.918 E(kin)=5890.114 temperature=500.640 | | Etotal =-7722.031 grad(E)=35.321 E(BOND)=1855.026 E(ANGL)=1693.249 | | E(DIHE)=1379.638 E(IMPR)=141.826 E(VDW )=359.328 E(ELEC)=-13226.834 | | E(HARM)=0.000 E(CDIH)=11.823 E(NCS )=0.000 E(NOE )=63.913 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1350 steps ----------------------- | E(kin)+E(total)=482.222 E(kin)=46.834 temperature=3.981 | | Etotal =474.116 grad(E)=0.816 E(BOND)=81.840 E(ANGL)=37.928 | | E(DIHE)=76.453 E(IMPR)=11.620 E(VDW )=88.188 E(ELEC)=323.975 | | E(HARM)=0.000 E(CDIH)=4.261 E(NCS )=0.000 E(NOE )=9.875 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 470729 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 470364 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 469935 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 469708 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 469389 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1400 at 5.60000 ps -------------------------------- | E(kin)+E(total)=-1938.608 E(kin)=5869.698 temperature=498.905 | | Etotal =-7808.306 grad(E)=35.289 E(BOND)=1851.192 E(ANGL)=1663.145 | | E(DIHE)=1323.557 E(IMPR)=141.016 E(VDW )=213.601 E(ELEC)=-13077.703 | | E(HARM)=0.000 E(CDIH)=17.436 E(NCS )=0.000 E(NOE )=59.450 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1994.552 E(kin)=5873.975 temperature=499.268 | | Etotal =-7868.527 grad(E)=35.274 E(BOND)=1831.720 E(ANGL)=1699.437 | | E(DIHE)=1301.344 E(IMPR)=142.954 E(VDW )=226.986 E(ELEC)=-13145.355 | | E(HARM)=0.000 E(CDIH)=11.229 E(NCS )=0.000 E(NOE )=63.156 | | 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)=24.936 E(kin)=48.920 temperature=4.158 | | Etotal =61.410 grad(E)=0.591 E(BOND)=35.556 E(ANGL)=34.136 | | E(DIHE)=13.332 E(IMPR)=3.247 E(VDW )=48.661 E(ELEC)=66.364 | | E(HARM)=0.000 E(CDIH)=4.518 E(NCS )=0.000 E(NOE )=9.098 | | 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 1400 steps ----------------------------- | E(kin)+E(total)=-1837.726 E(kin)=5889.537 temperature=500.591 | | Etotal =-7727.263 grad(E)=35.319 E(BOND)=1854.194 E(ANGL)=1693.470 | | E(DIHE)=1376.841 E(IMPR)=141.867 E(VDW )=354.601 E(ELEC)=-13223.924 | | E(HARM)=0.000 E(CDIH)=11.802 E(NCS )=0.000 E(NOE )=63.886 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1400 steps ----------------------- | E(kin)+E(total)=474.517 E(kin)=47.006 temperature=3.995 | | Etotal =466.510 grad(E)=0.810 E(BOND)=80.761 E(ANGL)=37.817 | | E(DIHE)=76.509 E(IMPR)=11.429 E(VDW )=90.482 E(ELEC)=318.744 | | E(HARM)=0.000 E(CDIH)=4.272 E(NCS )=0.000 E(NOE )=9.849 | | 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 469347 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 469119 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 469010 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 469041 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1450 at 5.80000 ps -------------------------------- | E(kin)+E(total)=-2024.329 E(kin)=5838.712 temperature=496.271 | | Etotal =-7863.041 grad(E)=35.563 E(BOND)=1857.944 E(ANGL)=1713.947 | | E(DIHE)=1358.238 E(IMPR)=149.917 E(VDW )=235.579 E(ELEC)=-13247.705 | | E(HARM)=0.000 E(CDIH)=8.214 E(NCS )=0.000 E(NOE )=60.825 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1986.746 E(kin)=5893.761 temperature=500.950 | | Etotal =-7880.507 grad(E)=35.277 E(BOND)=1838.316 E(ANGL)=1676.411 | | E(DIHE)=1344.970 E(IMPR)=149.576 E(VDW )=258.042 E(ELEC)=-13222.651 | | E(HARM)=0.000 E(CDIH)=11.396 E(NCS )=0.000 E(NOE )=63.433 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=30.632 E(kin)=44.568 temperature=3.788 | | Etotal =54.242 grad(E)=0.576 E(BOND)=33.263 E(ANGL)=31.915 | | E(DIHE)=11.090 E(IMPR)=4.905 E(VDW )=27.562 E(ELEC)=68.218 | | E(HARM)=0.000 E(CDIH)=3.582 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 | ------------------------------------------------------------------------------- --------------- averages for last 1450 steps ----------------------------- | E(kin)+E(total)=-1842.865 E(kin)=5889.683 temperature=500.604 | | Etotal =-7732.547 grad(E)=35.318 E(BOND)=1853.646 E(ANGL)=1692.882 | | E(DIHE)=1375.742 E(IMPR)=142.132 E(VDW )=351.272 E(ELEC)=-13223.880 | | E(HARM)=0.000 E(CDIH)=11.788 E(NCS )=0.000 E(NOE )=63.870 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1450 steps ----------------------- | E(kin)+E(total)=467.091 E(kin)=46.930 temperature=3.989 | | Etotal =459.359 grad(E)=0.803 E(BOND)=79.650 E(ANGL)=37.757 | | E(DIHE)=75.431 E(IMPR)=11.355 E(VDW )=90.782 E(ELEC)=313.456 | | E(HARM)=0.000 E(CDIH)=4.250 E(NCS )=0.000 E(NOE )=9.730 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 469030 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 468895 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 468994 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 469097 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1500 at 6.00000 ps -------------------------------- | E(kin)+E(total)=-2004.098 E(kin)=5892.708 temperature=500.861 | | Etotal =-7896.806 grad(E)=35.782 E(BOND)=1812.428 E(ANGL)=1712.229 | | E(DIHE)=1304.000 E(IMPR)=146.594 E(VDW )=295.397 E(ELEC)=-13240.445 | | E(HARM)=0.000 E(CDIH)=11.431 E(NCS )=0.000 E(NOE )=61.559 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1991.643 E(kin)=5882.691 temperature=500.009 | | Etotal =-7874.334 grad(E)=35.309 E(BOND)=1833.674 E(ANGL)=1685.615 | | E(DIHE)=1333.292 E(IMPR)=146.398 E(VDW )=281.523 E(ELEC)=-13232.937 | | E(HARM)=0.000 E(CDIH)=12.224 E(NCS )=0.000 E(NOE )=65.877 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=20.544 E(kin)=50.011 temperature=4.251 | | Etotal =55.463 grad(E)=0.574 E(BOND)=32.740 E(ANGL)=44.862 | | E(DIHE)=18.916 E(IMPR)=5.811 E(VDW )=41.729 E(ELEC)=60.638 | | E(HARM)=0.000 E(CDIH)=3.548 E(NCS )=0.000 E(NOE )=7.436 | | E(COUP)=0.000 E(CARB)=0.000 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)=-1847.824 E(kin)=5889.450 temperature=500.584 | | Etotal =-7737.274 grad(E)=35.317 E(BOND)=1852.980 E(ANGL)=1692.639 | | E(DIHE)=1374.327 E(IMPR)=142.275 E(VDW )=348.947 E(ELEC)=-13224.182 | | E(HARM)=0.000 E(CDIH)=11.803 E(NCS )=0.000 E(NOE )=63.937 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1500 steps ----------------------- | E(kin)+E(total)=460.031 E(kin)=47.053 temperature=3.999 | | Etotal =452.468 grad(E)=0.796 E(BOND)=78.620 E(ANGL)=38.038 | | E(DIHE)=74.634 E(IMPR)=11.240 E(VDW )=90.451 E(ELEC)=308.390 | | E(HARM)=0.000 E(CDIH)=4.230 E(NCS )=0.000 E(NOE )=9.669 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 469212 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 469324 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 469218 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 469227 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 469373 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1550 at 6.20000 ps -------------------------------- | E(kin)+E(total)=-2002.018 E(kin)=5877.189 temperature=499.542 | | Etotal =-7879.207 grad(E)=35.464 E(BOND)=1842.338 E(ANGL)=1683.919 | | E(DIHE)=1310.784 E(IMPR)=144.492 E(VDW )=199.055 E(ELEC)=-13138.719 | | E(HARM)=0.000 E(CDIH)=11.553 E(NCS )=0.000 E(NOE )=67.371 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2037.573 E(kin)=5881.671 temperature=499.923 | | Etotal =-7919.244 grad(E)=35.264 E(BOND)=1831.564 E(ANGL)=1688.395 | | E(DIHE)=1301.964 E(IMPR)=145.017 E(VDW )=267.097 E(ELEC)=-13235.759 | | E(HARM)=0.000 E(CDIH)=13.922 E(NCS )=0.000 E(NOE )=68.556 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=29.575 E(kin)=46.995 temperature=3.994 | | Etotal =56.052 grad(E)=0.480 E(BOND)=35.520 E(ANGL)=41.153 | | E(DIHE)=10.308 E(IMPR)=2.476 E(VDW )=20.575 E(ELEC)=49.666 | | E(HARM)=0.000 E(CDIH)=4.490 E(NCS )=0.000 E(NOE )=9.970 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 1550 steps ----------------------------- | E(kin)+E(total)=-1853.945 E(kin)=5889.199 temperature=500.562 | | Etotal =-7743.144 grad(E)=35.316 E(BOND)=1852.290 E(ANGL)=1692.502 | | E(DIHE)=1371.993 E(IMPR)=142.363 E(VDW )=346.306 E(ELEC)=-13224.555 | | E(HARM)=0.000 E(CDIH)=11.871 E(NCS )=0.000 E(NOE )=64.086 | | 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 1550 steps ----------------------- | E(kin)+E(total)=453.821 E(kin)=47.071 temperature=4.001 | | Etotal =446.383 grad(E)=0.788 E(BOND)=77.697 E(ANGL)=38.150 | | E(DIHE)=74.548 E(IMPR)=11.077 E(VDW )=90.224 E(ELEC)=303.514 | | E(HARM)=0.000 E(CDIH)=4.255 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 469535 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 469749 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 470024 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 470108 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1600 at 6.40000 ps -------------------------------- | E(kin)+E(total)=-1957.907 E(kin)=5980.827 temperature=508.351 | | Etotal =-7938.734 grad(E)=35.105 E(BOND)=1791.613 E(ANGL)=1611.294 | | E(DIHE)=1301.349 E(IMPR)=148.581 E(VDW )=194.497 E(ELEC)=-13059.588 | | E(HARM)=0.000 E(CDIH)=12.827 E(NCS )=0.000 E(NOE )=60.693 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1967.320 E(kin)=5879.175 temperature=499.710 | | Etotal =-7846.495 grad(E)=35.354 E(BOND)=1840.911 E(ANGL)=1681.525 | | E(DIHE)=1301.541 E(IMPR)=144.383 E(VDW )=187.789 E(ELEC)=-13078.505 | | E(HARM)=0.000 E(CDIH)=10.876 E(NCS )=0.000 E(NOE )=64.986 | | 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 50 steps ----------------------- | E(kin)+E(total)=32.899 E(kin)=47.268 temperature=4.018 | | Etotal =55.361 grad(E)=0.445 E(BOND)=35.756 E(ANGL)=36.323 | | E(DIHE)=7.071 E(IMPR)=4.799 E(VDW )=6.645 E(ELEC)=37.727 | | E(HARM)=0.000 E(CDIH)=2.163 E(NCS )=0.000 E(NOE )=4.375 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1600 steps ----------------------------- | E(kin)+E(total)=-1857.488 E(kin)=5888.886 temperature=500.536 | | Etotal =-7746.373 grad(E)=35.317 E(BOND)=1851.934 E(ANGL)=1692.159 | | E(DIHE)=1369.791 E(IMPR)=142.426 E(VDW )=341.353 E(ELEC)=-13219.991 | | E(HARM)=0.000 E(CDIH)=11.840 E(NCS )=0.000 E(NOE )=64.114 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1600 steps ----------------------- | E(kin)+E(total)=447.147 E(kin)=47.110 temperature=4.004 | | Etotal =439.830 grad(E)=0.780 E(BOND)=76.759 E(ANGL)=38.142 | | E(DIHE)=74.402 E(IMPR)=10.941 E(VDW )=92.995 E(ELEC)=299.887 | | E(HARM)=0.000 E(CDIH)=4.209 E(NCS )=0.000 E(NOE )=9.593 | | 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 470173 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 470276 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 470421 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 470782 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 470984 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1650 at 6.60000 ps -------------------------------- | E(kin)+E(total)=-2085.033 E(kin)=5921.981 temperature=503.349 | | Etotal =-8007.014 grad(E)=34.609 E(BOND)=1762.219 E(ANGL)=1627.906 | | E(DIHE)=1338.973 E(IMPR)=143.590 E(VDW )=304.164 E(ELEC)=-13258.842 | | E(HARM)=0.000 E(CDIH)=9.923 E(NCS )=0.000 E(NOE )=65.051 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-2032.533 E(kin)=5895.842 temperature=501.127 | | Etotal =-7928.374 grad(E)=35.301 E(BOND)=1832.889 E(ANGL)=1664.063 | | E(DIHE)=1322.260 E(IMPR)=140.950 E(VDW )=232.802 E(ELEC)=-13189.940 | | E(HARM)=0.000 E(CDIH)=12.883 E(NCS )=0.000 E(NOE )=55.720 | | 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)=30.697 E(kin)=42.394 temperature=3.603 | | Etotal =49.548 grad(E)=0.373 E(BOND)=40.416 E(ANGL)=36.063 | | E(DIHE)=9.701 E(IMPR)=3.364 E(VDW )=33.206 E(ELEC)=67.374 | | E(HARM)=0.000 E(CDIH)=6.049 E(NCS )=0.000 E(NOE )=6.484 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1650 steps ----------------------------- | E(kin)+E(total)=-1862.792 E(kin)=5889.096 temperature=500.554 | | Etotal =-7751.889 grad(E)=35.316 E(BOND)=1851.357 E(ANGL)=1691.308 | | E(DIHE)=1368.351 E(IMPR)=142.381 E(VDW )=338.063 E(ELEC)=-13219.081 | | E(HARM)=0.000 E(CDIH)=11.872 E(NCS )=0.000 E(NOE )=63.860 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1650 steps ----------------------- | E(kin)+E(total)=441.374 E(kin)=46.989 temperature=3.994 | | Etotal =434.322 grad(E)=0.770 E(BOND)=75.984 E(ANGL)=38.384 | | E(DIHE)=73.737 E(IMPR)=10.793 E(VDW )=93.625 E(ELEC)=295.586 | | E(HARM)=0.000 E(CDIH)=4.280 E(NCS )=0.000 E(NOE )=9.622 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 471174 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 471597 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 471867 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 472168 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1700 at 6.80000 ps -------------------------------- | E(kin)+E(total)=-2155.852 E(kin)=5916.079 temperature=502.847 | | Etotal =-8071.931 grad(E)=35.104 E(BOND)=1785.168 E(ANGL)=1675.574 | | E(DIHE)=1312.938 E(IMPR)=136.337 E(VDW )=404.194 E(ELEC)=-13459.046 | | E(HARM)=0.000 E(CDIH)=11.704 E(NCS )=0.000 E(NOE )=61.201 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-2093.016 E(kin)=5892.440 temperature=500.838 | | Etotal =-7985.456 grad(E)=35.273 E(BOND)=1831.568 E(ANGL)=1692.896 | | E(DIHE)=1321.351 E(IMPR)=148.167 E(VDW )=352.894 E(ELEC)=-13398.496 | | E(HARM)=0.000 E(CDIH)=11.323 E(NCS )=0.000 E(NOE )=54.843 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=29.107 E(kin)=47.009 temperature=3.996 | | Etotal =59.243 grad(E)=0.441 E(BOND)=36.360 E(ANGL)=38.698 | | E(DIHE)=13.421 E(IMPR)=6.617 E(VDW )=60.412 E(ELEC)=82.269 | | E(HARM)=0.000 E(CDIH)=2.943 E(NCS )=0.000 E(NOE )=4.053 | | 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 1700 steps ----------------------------- | E(kin)+E(total)=-1869.563 E(kin)=5889.195 temperature=500.562 | | Etotal =-7758.758 grad(E)=35.315 E(BOND)=1850.775 E(ANGL)=1691.355 | | E(DIHE)=1366.969 E(IMPR)=142.552 E(VDW )=338.499 E(ELEC)=-13224.358 | | E(HARM)=0.000 E(CDIH)=11.855 E(NCS )=0.000 E(NOE )=63.595 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1700 steps ----------------------- | E(kin)+E(total)=436.600 E(kin)=46.993 temperature=3.994 | | Etotal =429.824 grad(E)=0.763 E(BOND)=75.192 E(ANGL)=38.394 | | E(DIHE)=73.113 E(IMPR)=10.738 E(VDW )=92.852 E(ELEC)=293.120 | | E(HARM)=0.000 E(CDIH)=4.248 E(NCS )=0.000 E(NOE )=9.626 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 472454 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 472695 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 472900 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 473261 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 473457 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1750 at 7.00000 ps -------------------------------- | E(kin)+E(total)=-2113.125 E(kin)=5866.598 temperature=498.641 | | Etotal =-7979.723 grad(E)=35.331 E(BOND)=1794.406 E(ANGL)=1708.928 | | E(DIHE)=1349.338 E(IMPR)=134.827 E(VDW )=336.965 E(ELEC)=-13367.249 | | E(HARM)=0.000 E(CDIH)=12.609 E(NCS )=0.000 E(NOE )=50.453 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2124.052 E(kin)=5876.619 temperature=499.493 | | Etotal =-8000.671 grad(E)=35.111 E(BOND)=1822.025 E(ANGL)=1682.407 | | E(DIHE)=1330.617 E(IMPR)=132.104 E(VDW )=305.676 E(ELEC)=-13344.277 | | E(HARM)=0.000 E(CDIH)=12.349 E(NCS )=0.000 E(NOE )=58.428 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=18.345 E(kin)=34.336 temperature=2.918 | | Etotal =35.008 grad(E)=0.232 E(BOND)=37.189 E(ANGL)=23.389 | | E(DIHE)=8.134 E(IMPR)=5.424 E(VDW )=36.507 E(ELEC)=52.532 | | E(HARM)=0.000 E(CDIH)=4.677 E(NCS )=0.000 E(NOE )=5.676 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1750 steps ----------------------------- | E(kin)+E(total)=-1876.835 E(kin)=5888.836 temperature=500.532 | | Etotal =-7765.670 grad(E)=35.309 E(BOND)=1849.953 E(ANGL)=1691.099 | | E(DIHE)=1365.930 E(IMPR)=142.253 E(VDW )=337.562 E(ELEC)=-13227.784 | | E(HARM)=0.000 E(CDIH)=11.869 E(NCS )=0.000 E(NOE )=63.447 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1750 steps ----------------------- | E(kin)+E(total)=432.412 E(kin)=46.726 temperature=3.972 | | Etotal =425.593 grad(E)=0.754 E(BOND)=74.530 E(ANGL)=38.077 | | E(DIHE)=72.328 E(IMPR)=10.765 E(VDW )=91.886 E(ELEC)=289.728 | | E(HARM)=0.000 E(CDIH)=4.261 E(NCS )=0.000 E(NOE )=9.575 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 473509 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 473858 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 474027 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 474287 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1800 at 7.20000 ps -------------------------------- | E(kin)+E(total)=-2058.139 E(kin)=5889.146 temperature=500.558 | | Etotal =-7947.285 grad(E)=35.715 E(BOND)=1820.427 E(ANGL)=1711.952 | | E(DIHE)=1315.850 E(IMPR)=139.247 E(VDW )=267.009 E(ELEC)=-13269.997 | | E(HARM)=0.000 E(CDIH)=11.417 E(NCS )=0.000 E(NOE )=56.809 | | 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)=-2101.261 E(kin)=5876.841 temperature=499.512 | | Etotal =-7978.103 grad(E)=35.251 E(BOND)=1829.920 E(ANGL)=1661.609 | | E(DIHE)=1339.694 E(IMPR)=137.016 E(VDW )=296.071 E(ELEC)=-13310.863 | | E(HARM)=0.000 E(CDIH)=9.783 E(NCS )=0.000 E(NOE )=58.668 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=34.366 E(kin)=40.383 temperature=3.432 | | Etotal =51.692 grad(E)=0.290 E(BOND)=38.127 E(ANGL)=29.835 | | E(DIHE)=8.556 E(IMPR)=3.560 E(VDW )=17.686 E(ELEC)=40.125 | | E(HARM)=0.000 E(CDIH)=4.000 E(NCS )=0.000 E(NOE )=9.877 | | 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 1800 steps ----------------------------- | E(kin)+E(total)=-1883.069 E(kin)=5888.502 temperature=500.503 | | Etotal =-7771.571 grad(E)=35.308 E(BOND)=1849.397 E(ANGL)=1690.280 | | E(DIHE)=1365.201 E(IMPR)=142.108 E(VDW )=336.409 E(ELEC)=-13230.092 | | E(HARM)=0.000 E(CDIH)=11.812 E(NCS )=0.000 E(NOE )=63.314 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1800 steps ----------------------- | E(kin)+E(total)=427.994 E(kin)=46.603 temperature=3.961 | | Etotal =421.178 grad(E)=0.745 E(BOND)=73.836 E(ANGL)=38.181 | | E(DIHE)=71.461 E(IMPR)=10.666 E(VDW )=90.905 E(ELEC)=286.080 | | E(HARM)=0.000 E(CDIH)=4.268 E(NCS )=0.000 E(NOE )=9.615 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 474438 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 474781 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 474943 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 474860 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 474910 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1850 at 7.40000 ps -------------------------------- | E(kin)+E(total)=-2053.431 E(kin)=5835.368 temperature=495.987 | | Etotal =-7888.799 grad(E)=35.630 E(BOND)=1843.360 E(ANGL)=1709.083 | | E(DIHE)=1333.551 E(IMPR)=139.958 E(VDW )=318.646 E(ELEC)=-13280.972 | | E(HARM)=0.000 E(CDIH)=6.634 E(NCS )=0.000 E(NOE )=40.940 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-2084.639 E(kin)=5880.565 temperature=499.829 | | Etotal =-7965.204 grad(E)=35.299 E(BOND)=1832.919 E(ANGL)=1694.474 | | E(DIHE)=1311.453 E(IMPR)=141.690 E(VDW )=310.342 E(ELEC)=-13331.072 | | E(HARM)=0.000 E(CDIH)=11.551 E(NCS )=0.000 E(NOE )=63.440 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=28.200 E(kin)=34.962 temperature=2.972 | | Etotal =44.093 grad(E)=0.241 E(BOND)=41.528 E(ANGL)=29.957 | | E(DIHE)=11.909 E(IMPR)=6.917 E(VDW )=45.684 E(ELEC)=29.717 | | E(HARM)=0.000 E(CDIH)=3.555 E(NCS )=0.000 E(NOE )=13.032 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1850 steps ----------------------------- | E(kin)+E(total)=-1888.516 E(kin)=5888.288 temperature=500.485 | | Etotal =-7776.804 grad(E)=35.307 E(BOND)=1848.952 E(ANGL)=1690.393 | | E(DIHE)=1363.749 E(IMPR)=142.096 E(VDW )=335.705 E(ELEC)=-13232.821 | | E(HARM)=0.000 E(CDIH)=11.804 E(NCS )=0.000 E(NOE )=63.318 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1850 steps ----------------------- | E(kin)+E(total)=423.460 E(kin)=46.345 temperature=3.939 | | Etotal =416.695 grad(E)=0.736 E(BOND)=73.199 E(ANGL)=37.988 | | E(DIHE)=71.053 E(IMPR)=10.582 E(VDW )=90.081 E(ELEC)=282.704 | | E(HARM)=0.000 E(CDIH)=4.251 E(NCS )=0.000 E(NOE )=9.724 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 475003 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 475004 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 475164 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 474966 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1900 at 7.60000 ps -------------------------------- | E(kin)+E(total)=-2040.386 E(kin)=5903.366 temperature=501.767 | | Etotal =-7943.752 grad(E)=35.240 E(BOND)=1843.375 E(ANGL)=1699.349 | | E(DIHE)=1324.039 E(IMPR)=134.251 E(VDW )=288.736 E(ELEC)=-13293.812 | | E(HARM)=0.000 E(CDIH)=5.984 E(NCS )=0.000 E(NOE )=54.326 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2052.523 E(kin)=5881.823 temperature=499.935 | | Etotal =-7934.347 grad(E)=35.390 E(BOND)=1830.946 E(ANGL)=1673.778 | | E(DIHE)=1338.943 E(IMPR)=132.599 E(VDW )=265.926 E(ELEC)=-13242.464 | | E(HARM)=0.000 E(CDIH)=11.519 E(NCS )=0.000 E(NOE )=54.405 | | 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)=11.792 E(kin)=28.499 temperature=2.422 | | Etotal =31.092 grad(E)=0.281 E(BOND)=37.153 E(ANGL)=33.070 | | E(DIHE)=11.206 E(IMPR)=2.849 E(VDW )=13.876 E(ELEC)=28.169 | | E(HARM)=0.000 E(CDIH)=3.004 E(NCS )=0.000 E(NOE )=6.934 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1900 steps ----------------------------- | E(kin)+E(total)=-1892.832 E(kin)=5888.118 temperature=500.471 | | Etotal =-7780.950 grad(E)=35.310 E(BOND)=1848.478 E(ANGL)=1689.956 | | E(DIHE)=1363.096 E(IMPR)=141.846 E(VDW )=333.868 E(ELEC)=-13233.075 | | E(HARM)=0.000 E(CDIH)=11.797 E(NCS )=0.000 E(NOE )=63.083 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1900 steps ----------------------- | E(kin)+E(total)=418.679 E(kin)=45.976 temperature=3.908 | | Etotal =411.979 grad(E)=0.727 E(BOND)=72.538 E(ANGL)=37.960 | | E(DIHE)=70.247 E(IMPR)=10.562 E(VDW )=89.615 E(ELEC)=279.001 | | E(HARM)=0.000 E(CDIH)=4.223 E(NCS )=0.000 E(NOE )=9.765 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 474857 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 474905 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 474897 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 474847 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 474717 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1950 at 7.80000 ps -------------------------------- | E(kin)+E(total)=-1995.109 E(kin)=5863.292 temperature=498.360 | | Etotal =-7858.401 grad(E)=35.581 E(BOND)=1889.945 E(ANGL)=1726.273 | | E(DIHE)=1326.342 E(IMPR)=135.650 E(VDW )=237.539 E(ELEC)=-13224.563 | | E(HARM)=0.000 E(CDIH)=13.729 E(NCS )=0.000 E(NOE )=36.683 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2036.776 E(kin)=5876.944 temperature=499.521 | | Etotal =-7913.720 grad(E)=35.341 E(BOND)=1835.336 E(ANGL)=1693.827 | | E(DIHE)=1332.794 E(IMPR)=141.562 E(VDW )=254.287 E(ELEC)=-13236.218 | | E(HARM)=0.000 E(CDIH)=9.927 E(NCS )=0.000 E(NOE )=54.766 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=29.220 E(kin)=35.104 temperature=2.984 | | Etotal =45.379 grad(E)=0.185 E(BOND)=34.724 E(ANGL)=42.382 | | E(DIHE)=9.691 E(IMPR)=5.156 E(VDW )=39.064 E(ELEC)=84.008 | | E(HARM)=0.000 E(CDIH)=2.610 E(NCS )=0.000 E(NOE )=6.092 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1950 steps ----------------------------- | E(kin)+E(total)=-1896.523 E(kin)=5887.831 temperature=500.446 | | Etotal =-7784.354 grad(E)=35.310 E(BOND)=1848.141 E(ANGL)=1690.055 | | E(DIHE)=1362.319 E(IMPR)=141.839 E(VDW )=331.828 E(ELEC)=-13233.155 | | E(HARM)=0.000 E(CDIH)=11.749 E(NCS )=0.000 E(NOE )=62.870 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1950 steps ----------------------- | E(kin)+E(total)=413.929 E(kin)=45.763 temperature=3.890 | | Etotal =407.269 grad(E)=0.719 E(BOND)=71.847 E(ANGL)=38.085 | | E(DIHE)=69.523 E(IMPR)=10.458 E(VDW )=89.568 E(ELEC)=275.730 | | E(HARM)=0.000 E(CDIH)=4.200 E(NCS )=0.000 E(NOE )=9.777 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 474554 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 474521 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 474564 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 474647 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 2000 at 8.00000 ps -------------------------------- | E(kin)+E(total)=-2078.435 E(kin)=5828.613 temperature=495.413 | | Etotal =-7907.048 grad(E)=35.403 E(BOND)=1850.580 E(ANGL)=1728.359 | | E(DIHE)=1333.313 E(IMPR)=145.279 E(VDW )=134.885 E(ELEC)=-13170.233 | | E(HARM)=0.000 E(CDIH)=9.034 E(NCS )=0.000 E(NOE )=61.734 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2067.226 E(kin)=5892.168 temperature=500.815 | | Etotal =-7959.395 grad(E)=35.208 E(BOND)=1826.563 E(ANGL)=1696.269 | | E(DIHE)=1333.995 E(IMPR)=144.736 E(VDW )=189.194 E(ELEC)=-13225.418 | | E(HARM)=0.000 E(CDIH)=12.878 E(NCS )=0.000 E(NOE )=62.389 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=46.726 E(kin)=42.797 temperature=3.638 | | Etotal =53.075 grad(E)=0.171 E(BOND)=30.874 E(ANGL)=31.137 | | E(DIHE)=10.625 E(IMPR)=6.367 E(VDW )=31.715 E(ELEC)=43.725 | | E(HARM)=0.000 E(CDIH)=3.533 E(NCS )=0.000 E(NOE )=10.365 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 2000 steps ----------------------------- | E(kin)+E(total)=-1900.791 E(kin)=5887.940 temperature=500.455 | | Etotal =-7788.730 grad(E)=35.308 E(BOND)=1847.601 E(ANGL)=1690.211 | | E(DIHE)=1361.611 E(IMPR)=141.911 E(VDW )=328.262 E(ELEC)=-13232.962 | | E(HARM)=0.000 E(CDIH)=11.777 E(NCS )=0.000 E(NOE )=62.858 | | 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 2000 steps ----------------------- | E(kin)+E(total)=409.657 E(kin)=45.697 temperature=3.884 | | Etotal =403.161 grad(E)=0.710 E(BOND)=71.191 E(ANGL)=37.939 | | E(DIHE)=68.812 E(IMPR)=10.386 E(VDW )=91.339 E(ELEC)=272.352 | | E(HARM)=0.000 E(CDIH)=4.188 E(NCS )=0.000 E(NOE )=9.793 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 10.43382 -13.49376 -16.85971 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: 3947 atoms have been selected out of 3947 SELRPN: 3947 atoms have been selected out of 3947 CONS> interaction ( resname ANI) ( resname ANI) weights * 1 end SELRPN: 0 atoms have been selected out of 3947 SELRPN: 0 atoms have been selected out of 3947 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 3947 SELRPN: 695 atoms have been selected out of 3947 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 3947 SELRPN: 695 atoms have been selected out of 3947 SELRPN: 695 atoms have been selected out of 3947 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 3947 atoms have been selected out of 3947 SELRPN: 3947 atoms have been selected out of 3947 SELRPN: 3947 atoms have been selected out of 3947 SELRPN: 3947 atoms have been selected out of 3947 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 3947 SELRPN: 7 atoms have been selected out of 3947 SELRPN: 7 atoms have been selected out of 3947 SELRPN: 7 atoms have been selected out of 3947 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 3947 SELRPN: 8 atoms have been selected out of 3947 SELRPN: 8 atoms have been selected out of 3947 SELRPN: 8 atoms have been selected out of 3947 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 3947 SELRPN: 10 atoms have been selected out of 3947 SELRPN: 10 atoms have been selected out of 3947 SELRPN: 10 atoms have been selected out of 3947 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 3947 SELRPN: 3 atoms have been selected out of 3947 SELRPN: 3 atoms have been selected out of 3947 SELRPN: 3 atoms have been selected out of 3947 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 81 atoms have been selected out of 3947 SELRPN: 90 atoms have been selected out of 3947 SELRPN: 90 atoms have been selected out of 3947 SELRPN: 81 atoms have been selected out of 3947 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 89 atoms have been selected out of 3947 SELRPN: 90 atoms have been selected out of 3947 SELRPN: 90 atoms have been selected out of 3947 SELRPN: 90 atoms have been selected out of 3947 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 87 atoms have been selected out of 3947 SELRPN: 90 atoms have been selected out of 3947 SELRPN: 90 atoms have been selected out of 3947 SELRPN: 90 atoms have been selected out of 3947 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 90 atoms have been selected out of 3947 SELRPN: 90 atoms have been selected out of 3947 SELRPN: 90 atoms have been selected out of 3947 SELRPN: 90 atoms have been selected out of 3947 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 21 atoms have been selected out of 3947 SELRPN: 90 atoms have been selected out of 3947 SELRPN: 90 atoms have been selected out of 3947 SELRPN: 90 atoms have been selected out of 3947 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 3947 atoms have been selected out of 3947 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 3947 atoms have been selected out of 3947 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 3947 atoms have been selected out of 3947 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= 11841 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 10.43382 -13.49376 -16.85971 velocity [A/ps] : -0.09338 -0.00195 -0.03485 ang. mom. [amu A/ps] :-232856.38997 -38785.76436 -31535.36288 kin. ener. [Kcal/mol] : 2.34388 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 10.43382 -13.49376 -16.85971 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 10314 exclusions, 3543 interactions(1-4) and 6771 GB exclusions NBONDS: found 474701 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)=-1056.746 E(kin)=5888.668 temperature=500.517 | | Etotal =-6945.414 grad(E)=34.928 E(BOND)=1815.424 E(ANGL)=1778.162 | | E(DIHE)=2222.189 E(IMPR)=203.391 E(VDW )=134.885 E(ELEC)=-13170.233 | | E(HARM)=0.000 E(CDIH)=9.034 E(NCS )=0.000 E(NOE )=61.734 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 474775 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 475203 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 475746 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 475872 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-1235.744 E(kin)=5854.966 temperature=497.653 | | Etotal =-7090.711 grad(E)=35.325 E(BOND)=1902.872 E(ANGL)=1676.102 | | E(DIHE)=2049.734 E(IMPR)=166.285 E(VDW )=224.319 E(ELEC)=-13170.044 | | E(HARM)=0.000 E(CDIH)=9.196 E(NCS )=0.000 E(NOE )=50.826 | | 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)=-1113.025 E(kin)=5905.193 temperature=501.922 | | Etotal =-7018.217 grad(E)=35.533 E(BOND)=1861.402 E(ANGL)=1731.065 | | E(DIHE)=2087.484 E(IMPR)=178.087 E(VDW )=223.174 E(ELEC)=-13183.835 | | E(HARM)=0.000 E(CDIH)=12.735 E(NCS )=0.000 E(NOE )=71.672 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=91.824 E(kin)=60.635 temperature=5.154 | | Etotal =111.215 grad(E)=0.330 E(BOND)=37.967 E(ANGL)=62.660 | | E(DIHE)=45.457 E(IMPR)=11.210 E(VDW )=41.565 E(ELEC)=66.002 | | E(HARM)=0.000 E(CDIH)=3.024 E(NCS )=0.000 E(NOE )=15.028 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 476212 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 476529 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 476799 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 476968 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-1119.505 E(kin)=5898.462 temperature=501.350 | | Etotal =-7017.967 grad(E)=35.099 E(BOND)=1881.087 E(ANGL)=1776.845 | | E(DIHE)=2058.150 E(IMPR)=188.632 E(VDW )=335.767 E(ELEC)=-13333.076 | | E(HARM)=0.000 E(CDIH)=19.739 E(NCS )=0.000 E(NOE )=54.888 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1171.515 E(kin)=5867.908 temperature=498.753 | | Etotal =-7039.423 grad(E)=35.393 E(BOND)=1858.554 E(ANGL)=1759.850 | | E(DIHE)=2053.732 E(IMPR)=175.358 E(VDW )=259.910 E(ELEC)=-13223.747 | | E(HARM)=0.000 E(CDIH)=11.983 E(NCS )=0.000 E(NOE )=64.937 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=23.892 E(kin)=48.382 temperature=4.112 | | Etotal =51.966 grad(E)=0.395 E(BOND)=41.692 E(ANGL)=41.570 | | E(DIHE)=9.750 E(IMPR)=10.188 E(VDW )=54.163 E(ELEC)=86.276 | | E(HARM)=0.000 E(CDIH)=5.812 E(NCS )=0.000 E(NOE )=12.806 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-1142.270 E(kin)=5886.550 temperature=500.337 | | Etotal =-7028.820 grad(E)=35.463 E(BOND)=1859.978 E(ANGL)=1745.457 | | E(DIHE)=2070.608 E(IMPR)=176.722 E(VDW )=241.542 E(ELEC)=-13203.791 | | E(HARM)=0.000 E(CDIH)=12.359 E(NCS )=0.000 E(NOE )=68.305 | | 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 100 steps ----------------------- | E(kin)+E(total)=73.188 E(kin)=57.933 temperature=4.924 | | Etotal =87.447 grad(E)=0.371 E(BOND)=39.898 E(ANGL)=55.085 | | E(DIHE)=36.952 E(IMPR)=10.798 E(VDW )=51.653 E(ELEC)=79.361 | | E(HARM)=0.000 E(CDIH)=4.648 E(NCS )=0.000 E(NOE )=14.362 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 477359 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 477614 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 477997 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 478096 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 478226 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-1241.383 E(kin)=5859.870 temperature=498.070 | | Etotal =-7101.253 grad(E)=34.919 E(BOND)=1820.352 E(ANGL)=1793.788 | | E(DIHE)=2019.596 E(IMPR)=190.611 E(VDW )=225.419 E(ELEC)=-13226.081 | | E(HARM)=0.000 E(CDIH)=9.719 E(NCS )=0.000 E(NOE )=65.343 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1179.724 E(kin)=5897.455 temperature=501.264 | | Etotal =-7077.179 grad(E)=35.328 E(BOND)=1853.447 E(ANGL)=1770.878 | | E(DIHE)=2050.918 E(IMPR)=181.014 E(VDW )=269.981 E(ELEC)=-13282.322 | | E(HARM)=0.000 E(CDIH)=13.068 E(NCS )=0.000 E(NOE )=65.836 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=33.279 E(kin)=35.816 temperature=3.044 | | Etotal =44.466 grad(E)=0.346 E(BOND)=38.702 E(ANGL)=26.498 | | E(DIHE)=17.371 E(IMPR)=6.398 E(VDW )=35.106 E(ELEC)=43.502 | | E(HARM)=0.000 E(CDIH)=5.190 E(NCS )=0.000 E(NOE )=6.174 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-1154.755 E(kin)=5890.185 temperature=500.646 | | Etotal =-7044.940 grad(E)=35.418 E(BOND)=1857.801 E(ANGL)=1753.931 | | E(DIHE)=2064.045 E(IMPR)=178.153 E(VDW )=251.022 E(ELEC)=-13229.968 | | E(HARM)=0.000 E(CDIH)=12.596 E(NCS )=0.000 E(NOE )=67.482 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=65.207 E(kin)=51.880 temperature=4.410 | | Etotal =79.226 grad(E)=0.368 E(BOND)=39.623 E(ANGL)=48.995 | | E(DIHE)=33.122 E(IMPR)=9.771 E(VDW )=48.675 E(ELEC)=78.740 | | E(HARM)=0.000 E(CDIH)=4.847 E(NCS )=0.000 E(NOE )=12.311 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 478482 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 478639 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 478758 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 479126 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-1263.156 E(kin)=5879.435 temperature=499.733 | | Etotal =-7142.592 grad(E)=35.523 E(BOND)=1781.588 E(ANGL)=1772.186 | | E(DIHE)=2066.321 E(IMPR)=179.877 E(VDW )=193.078 E(ELEC)=-13227.600 | | E(HARM)=0.000 E(CDIH)=22.001 E(NCS )=0.000 E(NOE )=69.958 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1203.155 E(kin)=5886.967 temperature=500.373 | | Etotal =-7090.122 grad(E)=35.310 E(BOND)=1841.576 E(ANGL)=1790.053 | | E(DIHE)=2046.841 E(IMPR)=181.775 E(VDW )=215.874 E(ELEC)=-13240.709 | | E(HARM)=0.000 E(CDIH)=14.251 E(NCS )=0.000 E(NOE )=60.217 | | 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)=25.726 E(kin)=37.113 temperature=3.154 | | Etotal =48.083 grad(E)=0.317 E(BOND)=41.166 E(ANGL)=37.522 | | E(DIHE)=19.235 E(IMPR)=4.094 E(VDW )=18.955 E(ELEC)=29.355 | | E(HARM)=0.000 E(CDIH)=4.035 E(NCS )=0.000 E(NOE )=4.136 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-1166.855 E(kin)=5889.381 temperature=500.578 | | Etotal =-7056.235 grad(E)=35.391 E(BOND)=1853.745 E(ANGL)=1762.961 | | E(DIHE)=2059.744 E(IMPR)=179.059 E(VDW )=242.235 E(ELEC)=-13232.653 | | E(HARM)=0.000 E(CDIH)=13.009 E(NCS )=0.000 E(NOE )=65.666 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=61.593 E(kin)=48.630 temperature=4.133 | | Etotal =75.288 grad(E)=0.359 E(BOND)=40.626 E(ANGL)=48.959 | | E(DIHE)=31.157 E(IMPR)=8.846 E(VDW )=45.808 E(ELEC)=69.908 | | E(HARM)=0.000 E(CDIH)=4.712 E(NCS )=0.000 E(NOE )=11.307 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 10.43382 -13.49376 -16.85971 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 3947 SELRPN: 695 atoms have been selected out of 3947 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 3947 SELRPN: 695 atoms have been selected out of 3947 SELRPN: 695 atoms have been selected out of 3947 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 3947 atoms have been selected out of 3947 SELRPN: 3947 atoms have been selected out of 3947 SELRPN: 3947 atoms have been selected out of 3947 SELRPN: 3947 atoms have been selected out of 3947 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 3947 SELRPN: 7 atoms have been selected out of 3947 SELRPN: 7 atoms have been selected out of 3947 SELRPN: 7 atoms have been selected out of 3947 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 3947 SELRPN: 8 atoms have been selected out of 3947 SELRPN: 8 atoms have been selected out of 3947 SELRPN: 8 atoms have been selected out of 3947 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 3947 SELRPN: 10 atoms have been selected out of 3947 SELRPN: 10 atoms have been selected out of 3947 SELRPN: 10 atoms have been selected out of 3947 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 3947 SELRPN: 3 atoms have been selected out of 3947 SELRPN: 3 atoms have been selected out of 3947 SELRPN: 3 atoms have been selected out of 3947 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 81 atoms have been selected out of 3947 SELRPN: 90 atoms have been selected out of 3947 SELRPN: 90 atoms have been selected out of 3947 SELRPN: 81 atoms have been selected out of 3947 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 89 atoms have been selected out of 3947 SELRPN: 90 atoms have been selected out of 3947 SELRPN: 90 atoms have been selected out of 3947 SELRPN: 90 atoms have been selected out of 3947 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 87 atoms have been selected out of 3947 SELRPN: 90 atoms have been selected out of 3947 SELRPN: 90 atoms have been selected out of 3947 SELRPN: 90 atoms have been selected out of 3947 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 90 atoms have been selected out of 3947 SELRPN: 90 atoms have been selected out of 3947 SELRPN: 90 atoms have been selected out of 3947 SELRPN: 90 atoms have been selected out of 3947 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 21 atoms have been selected out of 3947 SELRPN: 90 atoms have been selected out of 3947 SELRPN: 90 atoms have been selected out of 3947 SELRPN: 90 atoms have been selected out of 3947 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 3947 atoms have been selected out of 3947 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 3947 atoms have been selected out of 3947 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 3947 atoms have been selected out of 3947 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= 11841 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 10.43382 -13.49376 -16.85971 velocity [A/ps] : 0.03142 0.01645 -0.03582 ang. mom. [amu A/ps] : 22621.35638-195133.71921 21576.75330 kin. ener. [Kcal/mol] : 0.59926 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 10.43382 -13.49376 -16.85971 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)=-1357.690 E(kin)=5696.788 temperature=484.208 | | Etotal =-7054.478 grad(E)=35.049 E(BOND)=1748.717 E(ANGL)=1821.220 | | E(DIHE)=2066.321 E(IMPR)=251.828 E(VDW )=193.078 E(ELEC)=-13227.600 | | E(HARM)=0.000 E(CDIH)=22.001 E(NCS )=0.000 E(NOE )=69.958 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 479205 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 479258 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 479343 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 479307 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-1743.642 E(kin)=5588.244 temperature=474.982 | | Etotal =-7331.886 grad(E)=35.234 E(BOND)=1809.284 E(ANGL)=1687.906 | | E(DIHE)=2008.877 E(IMPR)=207.210 E(VDW )=302.722 E(ELEC)=-13422.264 | | E(HARM)=0.000 E(CDIH)=11.937 E(NCS )=0.000 E(NOE )=62.442 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1628.019 E(kin)=5635.425 temperature=478.992 | | Etotal =-7263.444 grad(E)=34.931 E(BOND)=1838.108 E(ANGL)=1688.428 | | E(DIHE)=2044.198 E(IMPR)=218.325 E(VDW )=242.804 E(ELEC)=-13368.375 | | E(HARM)=0.000 E(CDIH)=12.359 E(NCS )=0.000 E(NOE )=60.707 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=117.955 E(kin)=55.085 temperature=4.682 | | Etotal =96.447 grad(E)=0.339 E(BOND)=39.893 E(ANGL)=29.408 | | E(DIHE)=13.639 E(IMPR)=12.874 E(VDW )=43.588 E(ELEC)=79.226 | | E(HARM)=0.000 E(CDIH)=3.738 E(NCS )=0.000 E(NOE )=6.701 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 479312 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 479130 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 479114 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 478928 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-1801.258 E(kin)=5580.547 temperature=474.328 | | Etotal =-7381.805 grad(E)=35.065 E(BOND)=1807.944 E(ANGL)=1704.713 | | E(DIHE)=2022.161 E(IMPR)=194.943 E(VDW )=349.615 E(ELEC)=-13516.958 | | E(HARM)=0.000 E(CDIH)=12.567 E(NCS )=0.000 E(NOE )=43.211 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1792.936 E(kin)=5595.363 temperature=475.587 | | Etotal =-7388.299 grad(E)=34.694 E(BOND)=1816.878 E(ANGL)=1655.279 | | E(DIHE)=2034.195 E(IMPR)=193.858 E(VDW )=309.071 E(ELEC)=-13476.808 | | E(HARM)=0.000 E(CDIH)=12.542 E(NCS )=0.000 E(NOE )=66.685 | | 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)=17.258 E(kin)=43.499 temperature=3.697 | | Etotal =45.342 grad(E)=0.448 E(BOND)=39.215 E(ANGL)=34.642 | | E(DIHE)=10.778 E(IMPR)=3.159 E(VDW )=23.257 E(ELEC)=36.653 | | E(HARM)=0.000 E(CDIH)=2.977 E(NCS )=0.000 E(NOE )=9.856 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-1710.478 E(kin)=5615.394 temperature=477.290 | | Etotal =-7325.872 grad(E)=34.812 E(BOND)=1827.493 E(ANGL)=1671.854 | | E(DIHE)=2039.197 E(IMPR)=206.092 E(VDW )=275.938 E(ELEC)=-13422.592 | | E(HARM)=0.000 E(CDIH)=12.451 E(NCS )=0.000 E(NOE )=63.696 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=117.919 E(kin)=53.521 temperature=4.549 | | Etotal =97.858 grad(E)=0.415 E(BOND)=40.955 E(ANGL)=36.155 | | E(DIHE)=13.271 E(IMPR)=15.412 E(VDW )=48.148 E(ELEC)=82.156 | | E(HARM)=0.000 E(CDIH)=3.380 E(NCS )=0.000 E(NOE )=8.942 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 478650 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 478488 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 478187 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 477933 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-1792.404 E(kin)=5509.126 temperature=468.257 | | Etotal =-7301.530 grad(E)=35.241 E(BOND)=1836.675 E(ANGL)=1661.755 | | E(DIHE)=2057.534 E(IMPR)=194.221 E(VDW )=395.827 E(ELEC)=-13523.613 | | E(HARM)=0.000 E(CDIH)=9.803 E(NCS )=0.000 E(NOE )=66.269 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1779.945 E(kin)=5586.405 temperature=474.826 | | Etotal =-7366.350 grad(E)=34.760 E(BOND)=1827.327 E(ANGL)=1649.755 | | E(DIHE)=2035.628 E(IMPR)=190.843 E(VDW )=366.259 E(ELEC)=-13508.410 | | E(HARM)=0.000 E(CDIH)=11.930 E(NCS )=0.000 E(NOE )=60.318 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=20.976 E(kin)=47.575 temperature=4.044 | | Etotal =49.243 grad(E)=0.410 E(BOND)=28.838 E(ANGL)=36.172 | | E(DIHE)=9.372 E(IMPR)=6.687 E(VDW )=13.972 E(ELEC)=36.341 | | E(HARM)=0.000 E(CDIH)=3.397 E(NCS )=0.000 E(NOE )=7.422 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-1733.633 E(kin)=5605.731 temperature=476.469 | | Etotal =-7339.365 grad(E)=34.795 E(BOND)=1827.438 E(ANGL)=1664.488 | | E(DIHE)=2038.007 E(IMPR)=201.009 E(VDW )=306.045 E(ELEC)=-13451.198 | | E(HARM)=0.000 E(CDIH)=12.277 E(NCS )=0.000 E(NOE )=62.570 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=102.416 E(kin)=53.394 temperature=4.538 | | Etotal =86.928 grad(E)=0.414 E(BOND)=37.355 E(ANGL)=37.631 | | E(DIHE)=12.228 E(IMPR)=14.998 E(VDW )=58.510 E(ELEC)=81.096 | | E(HARM)=0.000 E(CDIH)=3.395 E(NCS )=0.000 E(NOE )=8.614 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 477707 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 477356 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 476962 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 476373 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-1841.997 E(kin)=5612.400 temperature=477.035 | | Etotal =-7454.397 grad(E)=34.749 E(BOND)=1813.559 E(ANGL)=1629.299 | | E(DIHE)=2037.947 E(IMPR)=212.108 E(VDW )=333.406 E(ELEC)=-13552.928 | | E(HARM)=0.000 E(CDIH)=13.212 E(NCS )=0.000 E(NOE )=59.000 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1801.359 E(kin)=5595.950 temperature=475.637 | | Etotal =-7397.310 grad(E)=34.736 E(BOND)=1820.580 E(ANGL)=1678.230 | | E(DIHE)=2032.615 E(IMPR)=197.983 E(VDW )=329.203 E(ELEC)=-13537.079 | | E(HARM)=0.000 E(CDIH)=11.787 E(NCS )=0.000 E(NOE )=69.371 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=31.792 E(kin)=47.918 temperature=4.073 | | Etotal =58.559 grad(E)=0.457 E(BOND)=28.615 E(ANGL)=40.965 | | E(DIHE)=15.132 E(IMPR)=9.500 E(VDW )=38.656 E(ELEC)=26.762 | | E(HARM)=0.000 E(CDIH)=3.376 E(NCS )=0.000 E(NOE )=7.534 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-1750.565 E(kin)=5603.286 temperature=476.261 | | Etotal =-7353.851 grad(E)=34.780 E(BOND)=1825.723 E(ANGL)=1667.923 | | E(DIHE)=2036.659 E(IMPR)=200.252 E(VDW )=311.834 E(ELEC)=-13472.668 | | E(HARM)=0.000 E(CDIH)=12.155 E(NCS )=0.000 E(NOE )=64.270 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=94.760 E(kin)=52.251 temperature=4.441 | | Etotal =84.583 grad(E)=0.426 E(BOND)=35.498 E(ANGL)=38.949 | | E(DIHE)=13.222 E(IMPR)=13.892 E(VDW )=55.151 E(ELEC)=80.588 | | E(HARM)=0.000 E(CDIH)=3.397 E(NCS )=0.000 E(NOE )=8.861 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 10.43382 -13.49376 -16.85971 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 3947 SELRPN: 695 atoms have been selected out of 3947 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 3947 SELRPN: 695 atoms have been selected out of 3947 SELRPN: 695 atoms have been selected out of 3947 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 3947 atoms have been selected out of 3947 SELRPN: 3947 atoms have been selected out of 3947 SELRPN: 3947 atoms have been selected out of 3947 SELRPN: 3947 atoms have been selected out of 3947 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 3947 SELRPN: 7 atoms have been selected out of 3947 SELRPN: 7 atoms have been selected out of 3947 SELRPN: 7 atoms have been selected out of 3947 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 3947 SELRPN: 8 atoms have been selected out of 3947 SELRPN: 8 atoms have been selected out of 3947 SELRPN: 8 atoms have been selected out of 3947 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 3947 SELRPN: 10 atoms have been selected out of 3947 SELRPN: 10 atoms have been selected out of 3947 SELRPN: 10 atoms have been selected out of 3947 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 3947 SELRPN: 3 atoms have been selected out of 3947 SELRPN: 3 atoms have been selected out of 3947 SELRPN: 3 atoms have been selected out of 3947 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 81 atoms have been selected out of 3947 SELRPN: 90 atoms have been selected out of 3947 SELRPN: 90 atoms have been selected out of 3947 SELRPN: 81 atoms have been selected out of 3947 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 89 atoms have been selected out of 3947 SELRPN: 90 atoms have been selected out of 3947 SELRPN: 90 atoms have been selected out of 3947 SELRPN: 90 atoms have been selected out of 3947 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 87 atoms have been selected out of 3947 SELRPN: 90 atoms have been selected out of 3947 SELRPN: 90 atoms have been selected out of 3947 SELRPN: 90 atoms have been selected out of 3947 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 90 atoms have been selected out of 3947 SELRPN: 90 atoms have been selected out of 3947 SELRPN: 90 atoms have been selected out of 3947 SELRPN: 90 atoms have been selected out of 3947 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 21 atoms have been selected out of 3947 SELRPN: 90 atoms have been selected out of 3947 SELRPN: 90 atoms have been selected out of 3947 SELRPN: 90 atoms have been selected out of 3947 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 3947 atoms have been selected out of 3947 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 3947 atoms have been selected out of 3947 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 3947 atoms have been selected out of 3947 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= 11841 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 10.43382 -13.49376 -16.85971 velocity [A/ps] : 0.02618 -0.01623 -0.01177 ang. mom. [amu A/ps] : 139717.27038 -35427.01938-252301.05384 kin. ener. [Kcal/mol] : 0.25649 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 10.43382 -13.49376 -16.85971 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)=-1991.305 E(kin)=5362.252 temperature=455.774 | | Etotal =-7353.556 grad(E)=34.327 E(BOND)=1780.000 E(ANGL)=1678.855 | | E(DIHE)=2037.947 E(IMPR)=296.951 E(VDW )=333.406 E(ELEC)=-13552.928 | | E(HARM)=0.000 E(CDIH)=13.212 E(NCS )=0.000 E(NOE )=59.000 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 476470 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 476649 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 476701 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 476907 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-2374.809 E(kin)=5349.990 temperature=454.731 | | Etotal =-7724.799 grad(E)=32.948 E(BOND)=1706.262 E(ANGL)=1571.756 | | E(DIHE)=2036.583 E(IMPR)=228.285 E(VDW )=353.847 E(ELEC)=-13702.329 | | E(HARM)=0.000 E(CDIH)=10.040 E(NCS )=0.000 E(NOE )=70.758 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2282.665 E(kin)=5340.107 temperature=453.891 | | Etotal =-7622.772 grad(E)=33.408 E(BOND)=1735.707 E(ANGL)=1581.081 | | E(DIHE)=2026.277 E(IMPR)=237.672 E(VDW )=310.335 E(ELEC)=-13592.186 | | E(HARM)=0.000 E(CDIH)=11.990 E(NCS )=0.000 E(NOE )=66.352 | | 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)=109.033 E(kin)=51.826 temperature=4.405 | | Etotal =72.260 grad(E)=0.339 E(BOND)=30.819 E(ANGL)=38.374 | | E(DIHE)=15.226 E(IMPR)=20.970 E(VDW )=34.908 E(ELEC)=50.121 | | E(HARM)=0.000 E(CDIH)=4.445 E(NCS )=0.000 E(NOE )=9.062 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 477098 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 477196 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 477274 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 477531 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-2401.446 E(kin)=5254.237 temperature=446.593 | | Etotal =-7655.683 grad(E)=33.505 E(BOND)=1783.040 E(ANGL)=1546.892 | | E(DIHE)=2025.887 E(IMPR)=204.066 E(VDW )=242.135 E(ELEC)=-13534.852 | | E(HARM)=0.000 E(CDIH)=11.144 E(NCS )=0.000 E(NOE )=66.004 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2402.075 E(kin)=5296.485 temperature=450.184 | | Etotal =-7698.560 grad(E)=33.238 E(BOND)=1729.746 E(ANGL)=1529.475 | | E(DIHE)=2041.719 E(IMPR)=210.942 E(VDW )=262.773 E(ELEC)=-13544.619 | | E(HARM)=0.000 E(CDIH)=12.555 E(NCS )=0.000 E(NOE )=58.849 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=14.051 E(kin)=36.214 temperature=3.078 | | Etotal =34.332 grad(E)=0.175 E(BOND)=22.728 E(ANGL)=23.902 | | E(DIHE)=6.296 E(IMPR)=8.903 E(VDW )=39.290 E(ELEC)=59.188 | | E(HARM)=0.000 E(CDIH)=3.178 E(NCS )=0.000 E(NOE )=4.776 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-2342.370 E(kin)=5318.296 temperature=452.038 | | Etotal =-7660.666 grad(E)=33.323 E(BOND)=1732.727 E(ANGL)=1555.278 | | E(DIHE)=2033.998 E(IMPR)=224.307 E(VDW )=286.554 E(ELEC)=-13568.403 | | E(HARM)=0.000 E(CDIH)=12.272 E(NCS )=0.000 E(NOE )=62.600 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=98.018 E(kin)=49.744 temperature=4.228 | | Etotal =68.088 grad(E)=0.283 E(BOND)=27.241 E(ANGL)=41.082 | | E(DIHE)=13.977 E(IMPR)=20.932 E(VDW )=44.121 E(ELEC)=59.777 | | E(HARM)=0.000 E(CDIH)=3.874 E(NCS )=0.000 E(NOE )=8.157 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 477810 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 478221 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 478310 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 478552 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-2452.294 E(kin)=5346.219 temperature=454.411 | | Etotal =-7798.513 grad(E)=32.553 E(BOND)=1672.334 E(ANGL)=1485.576 | | E(DIHE)=2021.083 E(IMPR)=200.773 E(VDW )=286.089 E(ELEC)=-13526.464 | | E(HARM)=0.000 E(CDIH)=7.723 E(NCS )=0.000 E(NOE )=54.374 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2403.197 E(kin)=5301.206 temperature=450.585 | | Etotal =-7704.403 grad(E)=33.270 E(BOND)=1733.721 E(ANGL)=1522.564 | | E(DIHE)=2029.114 E(IMPR)=220.726 E(VDW )=289.046 E(ELEC)=-13576.707 | | E(HARM)=0.000 E(CDIH)=9.422 E(NCS )=0.000 E(NOE )=67.710 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=24.087 E(kin)=29.158 temperature=2.478 | | Etotal =40.281 grad(E)=0.216 E(BOND)=27.666 E(ANGL)=28.684 | | E(DIHE)=11.570 E(IMPR)=11.203 E(VDW )=17.672 E(ELEC)=37.158 | | E(HARM)=0.000 E(CDIH)=2.557 E(NCS )=0.000 E(NOE )=10.257 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-2362.645 E(kin)=5312.599 temperature=451.553 | | Etotal =-7675.245 grad(E)=33.305 E(BOND)=1733.058 E(ANGL)=1544.373 | | E(DIHE)=2032.370 E(IMPR)=223.114 E(VDW )=287.385 E(ELEC)=-13571.171 | | E(HARM)=0.000 E(CDIH)=11.322 E(NCS )=0.000 E(NOE )=64.304 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=86.143 E(kin)=44.698 temperature=3.799 | | Etotal =63.692 grad(E)=0.264 E(BOND)=27.387 E(ANGL)=40.463 | | E(DIHE)=13.422 E(IMPR)=18.352 E(VDW )=37.460 E(ELEC)=53.458 | | E(HARM)=0.000 E(CDIH)=3.740 E(NCS )=0.000 E(NOE )=9.232 | | 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 478800 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 479095 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 479170 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 479441 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-2405.704 E(kin)=5336.588 temperature=453.592 | | Etotal =-7742.292 grad(E)=32.947 E(BOND)=1724.241 E(ANGL)=1518.872 | | E(DIHE)=2033.394 E(IMPR)=214.545 E(VDW )=327.243 E(ELEC)=-13619.308 | | E(HARM)=0.000 E(CDIH)=8.383 E(NCS )=0.000 E(NOE )=50.339 | | 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)=-2409.898 E(kin)=5289.084 temperature=449.555 | | Etotal =-7698.981 grad(E)=33.222 E(BOND)=1730.498 E(ANGL)=1550.697 | | E(DIHE)=2027.073 E(IMPR)=209.592 E(VDW )=329.361 E(ELEC)=-13618.574 | | E(HARM)=0.000 E(CDIH)=10.130 E(NCS )=0.000 E(NOE )=62.242 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=33.442 E(kin)=41.422 temperature=3.521 | | Etotal =49.341 grad(E)=0.336 E(BOND)=34.336 E(ANGL)=29.676 | | E(DIHE)=9.510 E(IMPR)=7.585 E(VDW )=40.140 E(ELEC)=40.856 | | E(HARM)=0.000 E(CDIH)=2.954 E(NCS )=0.000 E(NOE )=12.001 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-2374.458 E(kin)=5306.720 temperature=451.054 | | Etotal =-7681.179 grad(E)=33.285 E(BOND)=1732.418 E(ANGL)=1545.954 | | E(DIHE)=2031.046 E(IMPR)=219.733 E(VDW )=297.879 E(ELEC)=-13583.022 | | E(HARM)=0.000 E(CDIH)=11.024 E(NCS )=0.000 E(NOE )=63.788 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=79.144 E(kin)=45.068 temperature=3.831 | | Etotal =61.292 grad(E)=0.286 E(BOND)=29.300 E(ANGL)=38.152 | | E(DIHE)=12.767 E(IMPR)=17.356 E(VDW )=42.257 E(ELEC)=54.607 | | E(HARM)=0.000 E(CDIH)=3.597 E(NCS )=0.000 E(NOE )=10.036 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 10.43382 -13.49376 -16.85971 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 3947 SELRPN: 695 atoms have been selected out of 3947 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 3947 SELRPN: 695 atoms have been selected out of 3947 SELRPN: 695 atoms have been selected out of 3947 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 3947 atoms have been selected out of 3947 SELRPN: 3947 atoms have been selected out of 3947 SELRPN: 3947 atoms have been selected out of 3947 SELRPN: 3947 atoms have been selected out of 3947 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 3947 SELRPN: 7 atoms have been selected out of 3947 SELRPN: 7 atoms have been selected out of 3947 SELRPN: 7 atoms have been selected out of 3947 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 3947 SELRPN: 8 atoms have been selected out of 3947 SELRPN: 8 atoms have been selected out of 3947 SELRPN: 8 atoms have been selected out of 3947 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 3947 SELRPN: 10 atoms have been selected out of 3947 SELRPN: 10 atoms have been selected out of 3947 SELRPN: 10 atoms have been selected out of 3947 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 3947 SELRPN: 3 atoms have been selected out of 3947 SELRPN: 3 atoms have been selected out of 3947 SELRPN: 3 atoms have been selected out of 3947 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 81 atoms have been selected out of 3947 SELRPN: 90 atoms have been selected out of 3947 SELRPN: 90 atoms have been selected out of 3947 SELRPN: 81 atoms have been selected out of 3947 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 89 atoms have been selected out of 3947 SELRPN: 90 atoms have been selected out of 3947 SELRPN: 90 atoms have been selected out of 3947 SELRPN: 90 atoms have been selected out of 3947 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 87 atoms have been selected out of 3947 SELRPN: 90 atoms have been selected out of 3947 SELRPN: 90 atoms have been selected out of 3947 SELRPN: 90 atoms have been selected out of 3947 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 90 atoms have been selected out of 3947 SELRPN: 90 atoms have been selected out of 3947 SELRPN: 90 atoms have been selected out of 3947 SELRPN: 90 atoms have been selected out of 3947 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 21 atoms have been selected out of 3947 SELRPN: 90 atoms have been selected out of 3947 SELRPN: 90 atoms have been selected out of 3947 SELRPN: 90 atoms have been selected out of 3947 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 3947 atoms have been selected out of 3947 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 3947 atoms have been selected out of 3947 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 3947 atoms have been selected out of 3947 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= 11841 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 10.43382 -13.49376 -16.85971 velocity [A/ps] : 0.07202 -0.03899 -0.01283 ang. mom. [amu A/ps] : -62823.76716 15232.38313-143256.20401 kin. ener. [Kcal/mol] : 1.62078 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 10.43382 -13.49376 -16.85971 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)=-2781.466 E(kin)=4862.297 temperature=413.279 | | Etotal =-7643.763 grad(E)=32.634 E(BOND)=1693.141 E(ANGL)=1562.682 | | E(DIHE)=2033.394 E(IMPR)=300.363 E(VDW )=327.243 E(ELEC)=-13619.308 | | E(HARM)=0.000 E(CDIH)=8.383 E(NCS )=0.000 E(NOE )=50.339 | | 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 479586 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 479549 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 479921 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 480109 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-2917.135 E(kin)=4982.789 temperature=423.521 | | Etotal =-7899.924 grad(E)=32.177 E(BOND)=1628.788 E(ANGL)=1492.917 | | E(DIHE)=2033.118 E(IMPR)=234.279 E(VDW )=323.880 E(ELEC)=-13668.558 | | E(HARM)=0.000 E(CDIH)=4.262 E(NCS )=0.000 E(NOE )=51.390 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2847.861 E(kin)=5018.880 temperature=426.588 | | Etotal =-7866.742 grad(E)=32.208 E(BOND)=1662.403 E(ANGL)=1479.447 | | E(DIHE)=2024.469 E(IMPR)=247.708 E(VDW )=304.450 E(ELEC)=-13653.090 | | E(HARM)=0.000 E(CDIH)=8.517 E(NCS )=0.000 E(NOE )=59.355 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=72.890 E(kin)=48.913 temperature=4.157 | | Etotal =82.361 grad(E)=0.346 E(BOND)=34.597 E(ANGL)=38.886 | | E(DIHE)=11.128 E(IMPR)=16.603 E(VDW )=15.264 E(ELEC)=40.039 | | E(HARM)=0.000 E(CDIH)=2.969 E(NCS )=0.000 E(NOE )=9.658 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 480086 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 480231 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 480168 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 480365 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-3003.616 E(kin)=4930.277 temperature=419.057 | | Etotal =-7933.893 grad(E)=32.219 E(BOND)=1630.993 E(ANGL)=1481.284 | | E(DIHE)=2041.578 E(IMPR)=246.186 E(VDW )=383.366 E(ELEC)=-13782.770 | | E(HARM)=0.000 E(CDIH)=6.538 E(NCS )=0.000 E(NOE )=58.932 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2965.382 E(kin)=5009.797 temperature=425.816 | | Etotal =-7975.178 grad(E)=32.019 E(BOND)=1656.582 E(ANGL)=1433.691 | | E(DIHE)=2039.457 E(IMPR)=236.964 E(VDW )=350.436 E(ELEC)=-13761.771 | | E(HARM)=0.000 E(CDIH)=9.964 E(NCS )=0.000 E(NOE )=59.500 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=48.285 E(kin)=39.805 temperature=3.383 | | Etotal =58.668 grad(E)=0.323 E(BOND)=27.783 E(ANGL)=29.422 | | E(DIHE)=11.296 E(IMPR)=12.939 E(VDW )=13.366 E(ELEC)=39.023 | | E(HARM)=0.000 E(CDIH)=3.431 E(NCS )=0.000 E(NOE )=8.467 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-2906.622 E(kin)=5014.339 temperature=426.202 | | Etotal =-7920.960 grad(E)=32.113 E(BOND)=1659.492 E(ANGL)=1456.569 | | E(DIHE)=2031.963 E(IMPR)=242.336 E(VDW )=327.443 E(ELEC)=-13707.431 | | E(HARM)=0.000 E(CDIH)=9.241 E(NCS )=0.000 E(NOE )=59.427 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=85.293 E(kin)=44.823 temperature=3.810 | | Etotal =89.734 grad(E)=0.348 E(BOND)=31.511 E(ANGL)=41.380 | | E(DIHE)=13.486 E(IMPR)=15.824 E(VDW )=27.101 E(ELEC)=67.200 | | E(HARM)=0.000 E(CDIH)=3.289 E(NCS )=0.000 E(NOE )=9.082 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 480458 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 480762 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 481056 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-3076.466 E(kin)=5001.317 temperature=425.095 | | Etotal =-8077.783 grad(E)=31.968 E(BOND)=1626.604 E(ANGL)=1420.398 | | E(DIHE)=2034.690 E(IMPR)=232.263 E(VDW )=347.688 E(ELEC)=-13805.629 | | E(HARM)=0.000 E(CDIH)=5.688 E(NCS )=0.000 E(NOE )=60.517 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3054.044 E(kin)=5011.325 temperature=425.946 | | Etotal =-8065.368 grad(E)=31.823 E(BOND)=1635.121 E(ANGL)=1445.328 | | E(DIHE)=2036.084 E(IMPR)=223.648 E(VDW )=353.010 E(ELEC)=-13828.763 | | E(HARM)=0.000 E(CDIH)=10.687 E(NCS )=0.000 E(NOE )=59.516 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=40.038 E(kin)=31.674 temperature=2.692 | | Etotal =45.033 grad(E)=0.286 E(BOND)=26.358 E(ANGL)=31.887 | | E(DIHE)=8.808 E(IMPR)=8.573 E(VDW )=21.178 E(ELEC)=23.521 | | E(HARM)=0.000 E(CDIH)=2.924 E(NCS )=0.000 E(NOE )=6.944 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-2955.762 E(kin)=5013.334 temperature=426.117 | | Etotal =-7969.096 grad(E)=32.017 E(BOND)=1651.369 E(ANGL)=1452.822 | | E(DIHE)=2033.336 E(IMPR)=236.107 E(VDW )=335.965 E(ELEC)=-13747.875 | | E(HARM)=0.000 E(CDIH)=9.723 E(NCS )=0.000 E(NOE )=59.457 | | 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 150 steps ----------------------- | E(kin)+E(total)=101.064 E(kin)=40.937 temperature=3.479 | | Etotal =103.336 grad(E)=0.356 E(BOND)=32.024 E(ANGL)=38.840 | | E(DIHE)=12.284 E(IMPR)=16.402 E(VDW )=28.008 E(ELEC)=80.414 | | E(HARM)=0.000 E(CDIH)=3.244 E(NCS )=0.000 E(NOE )=8.430 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 481379 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 481616 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 481952 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 482061 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-3128.595 E(kin)=5073.704 temperature=431.248 | | Etotal =-8202.298 grad(E)=31.390 E(BOND)=1656.558 E(ANGL)=1437.983 | | E(DIHE)=2022.687 E(IMPR)=225.004 E(VDW )=328.796 E(ELEC)=-13927.729 | | E(HARM)=0.000 E(CDIH)=6.286 E(NCS )=0.000 E(NOE )=48.116 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3112.151 E(kin)=5008.196 temperature=425.680 | | Etotal =-8120.348 grad(E)=31.735 E(BOND)=1629.772 E(ANGL)=1424.875 | | E(DIHE)=2034.696 E(IMPR)=212.889 E(VDW )=363.109 E(ELEC)=-13857.013 | | E(HARM)=0.000 E(CDIH)=9.809 E(NCS )=0.000 E(NOE )=61.516 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=18.544 E(kin)=38.429 temperature=3.266 | | Etotal =42.258 grad(E)=0.422 E(BOND)=27.082 E(ANGL)=37.723 | | E(DIHE)=9.853 E(IMPR)=12.964 E(VDW )=12.800 E(ELEC)=32.733 | | E(HARM)=0.000 E(CDIH)=2.891 E(NCS )=0.000 E(NOE )=6.774 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-2994.859 E(kin)=5012.050 temperature=426.008 | | Etotal =-8006.909 grad(E)=31.946 E(BOND)=1645.969 E(ANGL)=1445.835 | | E(DIHE)=2033.676 E(IMPR)=230.302 E(VDW )=342.751 E(ELEC)=-13775.159 | | E(HARM)=0.000 E(CDIH)=9.744 E(NCS )=0.000 E(NOE )=59.971 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=111.050 E(kin)=40.386 temperature=3.433 | | Etotal =112.892 grad(E)=0.393 E(BOND)=32.248 E(ANGL)=40.418 | | E(DIHE)=11.738 E(IMPR)=18.571 E(VDW )=27.702 E(ELEC)=85.738 | | E(HARM)=0.000 E(CDIH)=3.160 E(NCS )=0.000 E(NOE )=8.097 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 10.43382 -13.49376 -16.85971 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 3947 SELRPN: 695 atoms have been selected out of 3947 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 3947 SELRPN: 695 atoms have been selected out of 3947 SELRPN: 695 atoms have been selected out of 3947 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 3947 atoms have been selected out of 3947 SELRPN: 3947 atoms have been selected out of 3947 SELRPN: 3947 atoms have been selected out of 3947 SELRPN: 3947 atoms have been selected out of 3947 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 3947 SELRPN: 7 atoms have been selected out of 3947 SELRPN: 7 atoms have been selected out of 3947 SELRPN: 7 atoms have been selected out of 3947 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 3947 SELRPN: 8 atoms have been selected out of 3947 SELRPN: 8 atoms have been selected out of 3947 SELRPN: 8 atoms have been selected out of 3947 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 3947 SELRPN: 10 atoms have been selected out of 3947 SELRPN: 10 atoms have been selected out of 3947 SELRPN: 10 atoms have been selected out of 3947 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 3947 SELRPN: 3 atoms have been selected out of 3947 SELRPN: 3 atoms have been selected out of 3947 SELRPN: 3 atoms have been selected out of 3947 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 81 atoms have been selected out of 3947 SELRPN: 90 atoms have been selected out of 3947 SELRPN: 90 atoms have been selected out of 3947 SELRPN: 81 atoms have been selected out of 3947 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 89 atoms have been selected out of 3947 SELRPN: 90 atoms have been selected out of 3947 SELRPN: 90 atoms have been selected out of 3947 SELRPN: 90 atoms have been selected out of 3947 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 87 atoms have been selected out of 3947 SELRPN: 90 atoms have been selected out of 3947 SELRPN: 90 atoms have been selected out of 3947 SELRPN: 90 atoms have been selected out of 3947 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 90 atoms have been selected out of 3947 SELRPN: 90 atoms have been selected out of 3947 SELRPN: 90 atoms have been selected out of 3947 SELRPN: 90 atoms have been selected out of 3947 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 21 atoms have been selected out of 3947 SELRPN: 90 atoms have been selected out of 3947 SELRPN: 90 atoms have been selected out of 3947 SELRPN: 90 atoms have been selected out of 3947 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 3947 atoms have been selected out of 3947 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 3947 atoms have been selected out of 3947 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 3947 atoms have been selected out of 3947 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= 11841 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 10.43382 -13.49376 -16.85971 velocity [A/ps] : -0.05282 0.10931 -0.03077 ang. mom. [amu A/ps] :-100400.92457 -90549.79018 -16872.50383 kin. ener. [Kcal/mol] : 3.69936 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 10.43382 -13.49376 -16.85971 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)=-3343.048 E(kin)=4752.257 temperature=403.926 | | Etotal =-8095.305 grad(E)=31.154 E(BOND)=1627.535 E(ANGL)=1483.997 | | E(DIHE)=2022.687 E(IMPR)=315.006 E(VDW )=328.796 E(ELEC)=-13927.729 | | E(HARM)=0.000 E(CDIH)=6.286 E(NCS )=0.000 E(NOE )=48.116 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 482060 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 481919 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 481922 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 481797 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-3631.821 E(kin)=4789.944 temperature=407.129 | | Etotal =-8421.765 grad(E)=30.421 E(BOND)=1557.461 E(ANGL)=1334.302 | | E(DIHE)=2035.139 E(IMPR)=225.754 E(VDW )=357.951 E(ELEC)=-14024.574 | | E(HARM)=0.000 E(CDIH)=7.498 E(NCS )=0.000 E(NOE )=84.704 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3517.361 E(kin)=4742.084 temperature=403.061 | | Etotal =-8259.445 grad(E)=31.123 E(BOND)=1573.508 E(ANGL)=1414.371 | | E(DIHE)=2029.511 E(IMPR)=257.097 E(VDW )=331.887 E(ELEC)=-13942.764 | | E(HARM)=0.000 E(CDIH)=11.328 E(NCS )=0.000 E(NOE )=65.617 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=78.584 E(kin)=32.215 temperature=2.738 | | Etotal =70.976 grad(E)=0.297 E(BOND)=30.366 E(ANGL)=35.388 | | E(DIHE)=10.061 E(IMPR)=19.907 E(VDW )=14.434 E(ELEC)=36.563 | | E(HARM)=0.000 E(CDIH)=3.792 E(NCS )=0.000 E(NOE )=13.135 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 481674 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 481611 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 481736 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 481781 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-3712.014 E(kin)=4679.061 temperature=397.705 | | Etotal =-8391.075 grad(E)=30.767 E(BOND)=1537.457 E(ANGL)=1392.831 | | E(DIHE)=2028.477 E(IMPR)=225.217 E(VDW )=393.834 E(ELEC)=-14050.114 | | E(HARM)=0.000 E(CDIH)=11.384 E(NCS )=0.000 E(NOE )=69.840 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3727.254 E(kin)=4713.513 temperature=400.633 | | Etotal =-8440.767 grad(E)=30.770 E(BOND)=1552.324 E(ANGL)=1369.945 | | E(DIHE)=2026.447 E(IMPR)=237.745 E(VDW )=321.118 E(ELEC)=-14025.490 | | E(HARM)=0.000 E(CDIH)=9.815 E(NCS )=0.000 E(NOE )=67.330 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=33.630 E(kin)=37.492 temperature=3.187 | | Etotal =38.857 grad(E)=0.329 E(BOND)=30.645 E(ANGL)=31.840 | | E(DIHE)=9.120 E(IMPR)=12.054 E(VDW )=42.200 E(ELEC)=25.510 | | E(HARM)=0.000 E(CDIH)=3.802 E(NCS )=0.000 E(NOE )=4.341 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-3622.307 E(kin)=4727.798 temperature=401.847 | | Etotal =-8350.106 grad(E)=30.947 E(BOND)=1562.916 E(ANGL)=1392.158 | | E(DIHE)=2027.979 E(IMPR)=247.421 E(VDW )=326.503 E(ELEC)=-13984.127 | | E(HARM)=0.000 E(CDIH)=10.572 E(NCS )=0.000 E(NOE )=66.474 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=121.107 E(kin)=37.760 temperature=3.209 | | Etotal =107.206 grad(E)=0.360 E(BOND)=32.292 E(ANGL)=40.329 | | E(DIHE)=9.723 E(IMPR)=19.090 E(VDW )=31.994 E(ELEC)=52.007 | | E(HARM)=0.000 E(CDIH)=3.872 E(NCS )=0.000 E(NOE )=9.819 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 481943 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 482196 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 482645 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 483028 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-3720.666 E(kin)=4706.955 temperature=400.076 | | Etotal =-8427.621 grad(E)=30.774 E(BOND)=1541.082 E(ANGL)=1381.278 | | E(DIHE)=2029.885 E(IMPR)=241.464 E(VDW )=426.158 E(ELEC)=-14105.367 | | E(HARM)=0.000 E(CDIH)=8.387 E(NCS )=0.000 E(NOE )=49.493 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3729.493 E(kin)=4708.791 temperature=400.232 | | Etotal =-8438.283 grad(E)=30.761 E(BOND)=1546.967 E(ANGL)=1363.150 | | E(DIHE)=2034.752 E(IMPR)=231.651 E(VDW )=359.611 E(ELEC)=-14048.136 | | E(HARM)=0.000 E(CDIH)=10.629 E(NCS )=0.000 E(NOE )=63.094 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=29.424 E(kin)=34.430 temperature=2.926 | | Etotal =41.606 grad(E)=0.215 E(BOND)=31.310 E(ANGL)=31.978 | | E(DIHE)=9.201 E(IMPR)=9.021 E(VDW )=44.793 E(ELEC)=33.199 | | E(HARM)=0.000 E(CDIH)=3.396 E(NCS )=0.000 E(NOE )=9.623 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-3658.036 E(kin)=4721.462 temperature=401.309 | | Etotal =-8379.498 grad(E)=30.885 E(BOND)=1557.600 E(ANGL)=1382.489 | | E(DIHE)=2030.237 E(IMPR)=242.164 E(VDW )=337.539 E(ELEC)=-14005.463 | | E(HARM)=0.000 E(CDIH)=10.591 E(NCS )=0.000 E(NOE )=65.347 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=112.337 E(kin)=37.762 temperature=3.210 | | Etotal =99.835 grad(E)=0.331 E(BOND)=32.841 E(ANGL)=40.152 | | E(DIHE)=10.072 E(IMPR)=18.037 E(VDW )=39.935 E(ELEC)=55.507 | | E(HARM)=0.000 E(CDIH)=3.720 E(NCS )=0.000 E(NOE )=9.883 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 483503 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 483808 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 484012 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 484334 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-3781.522 E(kin)=4691.776 temperature=398.785 | | Etotal =-8473.298 grad(E)=30.890 E(BOND)=1560.026 E(ANGL)=1367.812 | | E(DIHE)=2032.558 E(IMPR)=227.086 E(VDW )=397.180 E(ELEC)=-14139.410 | | E(HARM)=0.000 E(CDIH)=10.656 E(NCS )=0.000 E(NOE )=70.792 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3754.633 E(kin)=4713.401 temperature=400.623 | | Etotal =-8468.035 grad(E)=30.751 E(BOND)=1549.073 E(ANGL)=1355.247 | | E(DIHE)=2020.526 E(IMPR)=225.676 E(VDW )=401.212 E(ELEC)=-14095.298 | | E(HARM)=0.000 E(CDIH)=9.146 E(NCS )=0.000 E(NOE )=66.383 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=24.235 E(kin)=29.961 temperature=2.547 | | Etotal =35.914 grad(E)=0.201 E(BOND)=25.701 E(ANGL)=23.954 | | E(DIHE)=6.446 E(IMPR)=11.237 E(VDW )=24.695 E(ELEC)=17.360 | | E(HARM)=0.000 E(CDIH)=3.053 E(NCS )=0.000 E(NOE )=5.904 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-3682.185 E(kin)=4719.447 temperature=401.137 | | Etotal =-8401.632 grad(E)=30.851 E(BOND)=1555.468 E(ANGL)=1375.678 | | E(DIHE)=2027.809 E(IMPR)=238.042 E(VDW )=353.457 E(ELEC)=-14027.922 | | E(HARM)=0.000 E(CDIH)=10.229 E(NCS )=0.000 E(NOE )=65.606 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=106.589 E(kin)=36.140 temperature=3.072 | | Etotal =96.267 grad(E)=0.309 E(BOND)=31.427 E(ANGL)=38.623 | | E(DIHE)=10.205 E(IMPR)=18.071 E(VDW )=45.921 E(ELEC)=62.444 | | E(HARM)=0.000 E(CDIH)=3.620 E(NCS )=0.000 E(NOE )=9.065 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 10.43382 -13.49376 -16.85971 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 3947 SELRPN: 695 atoms have been selected out of 3947 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 3947 SELRPN: 695 atoms have been selected out of 3947 SELRPN: 695 atoms have been selected out of 3947 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 3947 atoms have been selected out of 3947 SELRPN: 3947 atoms have been selected out of 3947 SELRPN: 3947 atoms have been selected out of 3947 SELRPN: 3947 atoms have been selected out of 3947 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 3947 SELRPN: 7 atoms have been selected out of 3947 SELRPN: 7 atoms have been selected out of 3947 SELRPN: 7 atoms have been selected out of 3947 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 3947 SELRPN: 8 atoms have been selected out of 3947 SELRPN: 8 atoms have been selected out of 3947 SELRPN: 8 atoms have been selected out of 3947 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 3947 SELRPN: 10 atoms have been selected out of 3947 SELRPN: 10 atoms have been selected out of 3947 SELRPN: 10 atoms have been selected out of 3947 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 3947 SELRPN: 3 atoms have been selected out of 3947 SELRPN: 3 atoms have been selected out of 3947 SELRPN: 3 atoms have been selected out of 3947 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 81 atoms have been selected out of 3947 SELRPN: 90 atoms have been selected out of 3947 SELRPN: 90 atoms have been selected out of 3947 SELRPN: 81 atoms have been selected out of 3947 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 89 atoms have been selected out of 3947 SELRPN: 90 atoms have been selected out of 3947 SELRPN: 90 atoms have been selected out of 3947 SELRPN: 90 atoms have been selected out of 3947 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 87 atoms have been selected out of 3947 SELRPN: 90 atoms have been selected out of 3947 SELRPN: 90 atoms have been selected out of 3947 SELRPN: 90 atoms have been selected out of 3947 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 90 atoms have been selected out of 3947 SELRPN: 90 atoms have been selected out of 3947 SELRPN: 90 atoms have been selected out of 3947 SELRPN: 90 atoms have been selected out of 3947 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 21 atoms have been selected out of 3947 SELRPN: 90 atoms have been selected out of 3947 SELRPN: 90 atoms have been selected out of 3947 SELRPN: 90 atoms have been selected out of 3947 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 3947 atoms have been selected out of 3947 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 3947 atoms have been selected out of 3947 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 3947 atoms have been selected out of 3947 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= 11841 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 10.43382 -13.49376 -16.85971 velocity [A/ps] : 0.07287 0.05456 0.00092 ang. mom. [amu A/ps] : 5259.10575 116891.98610 -76880.93989 kin. ener. [Kcal/mol] : 1.95438 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 10.43382 -13.49376 -16.85971 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)=-3935.398 E(kin)=4432.104 temperature=376.714 | | Etotal =-8367.502 grad(E)=30.746 E(BOND)=1533.930 E(ANGL)=1408.870 | | E(DIHE)=2032.558 E(IMPR)=317.921 E(VDW )=397.180 E(ELEC)=-14139.410 | | E(HARM)=0.000 E(CDIH)=10.656 E(NCS )=0.000 E(NOE )=70.792 | | 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 484573 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 484486 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 484545 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-4294.662 E(kin)=4450.242 temperature=378.256 | | Etotal =-8744.904 grad(E)=30.116 E(BOND)=1501.905 E(ANGL)=1296.843 | | E(DIHE)=2017.490 E(IMPR)=228.246 E(VDW )=453.558 E(ELEC)=-14310.412 | | E(HARM)=0.000 E(CDIH)=9.799 E(NCS )=0.000 E(NOE )=57.668 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4166.555 E(kin)=4456.416 temperature=378.781 | | Etotal =-8622.972 grad(E)=30.314 E(BOND)=1510.980 E(ANGL)=1309.393 | | E(DIHE)=2034.747 E(IMPR)=242.682 E(VDW )=397.702 E(ELEC)=-14197.282 | | E(HARM)=0.000 E(CDIH)=8.738 E(NCS )=0.000 E(NOE )=70.068 | | 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)=107.262 E(kin)=39.779 temperature=3.381 | | Etotal =89.257 grad(E)=0.245 E(BOND)=37.663 E(ANGL)=41.805 | | E(DIHE)=10.357 E(IMPR)=16.482 E(VDW )=25.376 E(ELEC)=53.863 | | E(HARM)=0.000 E(CDIH)=3.044 E(NCS )=0.000 E(NOE )=3.881 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 484768 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 484658 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 484826 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 484669 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 484715 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-4301.322 E(kin)=4389.058 temperature=373.055 | | Etotal =-8690.380 grad(E)=30.308 E(BOND)=1490.651 E(ANGL)=1295.153 | | E(DIHE)=2036.690 E(IMPR)=236.685 E(VDW )=417.304 E(ELEC)=-14247.378 | | E(HARM)=0.000 E(CDIH)=9.228 E(NCS )=0.000 E(NOE )=71.287 | | 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)=-4335.802 E(kin)=4411.727 temperature=374.982 | | Etotal =-8747.529 grad(E)=30.012 E(BOND)=1483.892 E(ANGL)=1287.525 | | E(DIHE)=2023.494 E(IMPR)=231.548 E(VDW )=409.418 E(ELEC)=-14250.123 | | E(HARM)=0.000 E(CDIH)=8.544 E(NCS )=0.000 E(NOE )=58.172 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=18.736 E(kin)=32.045 temperature=2.724 | | Etotal =34.860 grad(E)=0.192 E(BOND)=42.086 E(ANGL)=23.723 | | E(DIHE)=6.839 E(IMPR)=13.422 E(VDW )=21.189 E(ELEC)=36.152 | | E(HARM)=0.000 E(CDIH)=2.361 E(NCS )=0.000 E(NOE )=5.841 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-4251.179 E(kin)=4434.072 temperature=376.881 | | Etotal =-8685.251 grad(E)=30.163 E(BOND)=1497.436 E(ANGL)=1298.459 | | E(DIHE)=2029.120 E(IMPR)=237.115 E(VDW )=403.560 E(ELEC)=-14223.703 | | E(HARM)=0.000 E(CDIH)=8.641 E(NCS )=0.000 E(NOE )=64.120 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=114.408 E(kin)=42.472 temperature=3.610 | | Etotal =92.031 grad(E)=0.267 E(BOND)=42.170 E(ANGL)=35.704 | | E(DIHE)=10.425 E(IMPR)=16.028 E(VDW )=24.099 E(ELEC)=52.935 | | E(HARM)=0.000 E(CDIH)=2.726 E(NCS )=0.000 E(NOE )=7.744 | | 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 484896 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 485115 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 485340 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-4429.471 E(kin)=4482.236 temperature=380.975 | | Etotal =-8911.708 grad(E)=29.320 E(BOND)=1396.917 E(ANGL)=1233.475 | | E(DIHE)=2050.405 E(IMPR)=241.181 E(VDW )=494.011 E(ELEC)=-14405.151 | | E(HARM)=0.000 E(CDIH)=11.876 E(NCS )=0.000 E(NOE )=65.580 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4377.857 E(kin)=4428.952 temperature=376.446 | | Etotal =-8806.809 grad(E)=29.944 E(BOND)=1484.606 E(ANGL)=1263.519 | | E(DIHE)=2042.460 E(IMPR)=240.385 E(VDW )=453.110 E(ELEC)=-14359.537 | | E(HARM)=0.000 E(CDIH)=8.434 E(NCS )=0.000 E(NOE )=60.213 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=49.972 E(kin)=38.028 temperature=3.232 | | Etotal =57.812 grad(E)=0.320 E(BOND)=36.913 E(ANGL)=24.442 | | E(DIHE)=6.313 E(IMPR)=9.288 E(VDW )=23.567 E(ELEC)=42.593 | | E(HARM)=0.000 E(CDIH)=2.361 E(NCS )=0.000 E(NOE )=6.806 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-4293.405 E(kin)=4432.365 temperature=376.736 | | Etotal =-8725.770 grad(E)=30.090 E(BOND)=1493.159 E(ANGL)=1286.813 | | E(DIHE)=2033.567 E(IMPR)=238.205 E(VDW )=420.077 E(ELEC)=-14268.981 | | E(HARM)=0.000 E(CDIH)=8.572 E(NCS )=0.000 E(NOE )=62.818 | | E(COUP)=0.000 E(CARB)=0.000 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)=114.563 E(kin)=41.115 temperature=3.495 | | Etotal =100.221 grad(E)=0.304 E(BOND)=40.943 E(ANGL)=36.336 | | E(DIHE)=11.193 E(IMPR)=14.227 E(VDW )=33.435 E(ELEC)=81.074 | | E(HARM)=0.000 E(CDIH)=2.612 E(NCS )=0.000 E(NOE )=7.669 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 485723 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 486032 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 486509 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 486913 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-4472.676 E(kin)=4401.330 temperature=374.098 | | Etotal =-8874.005 grad(E)=29.958 E(BOND)=1496.064 E(ANGL)=1267.681 | | E(DIHE)=2031.735 E(IMPR)=252.037 E(VDW )=475.440 E(ELEC)=-14460.465 | | E(HARM)=0.000 E(CDIH)=6.864 E(NCS )=0.000 E(NOE )=56.639 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4433.191 E(kin)=4416.594 temperature=375.396 | | Etotal =-8849.786 grad(E)=29.889 E(BOND)=1483.960 E(ANGL)=1266.594 | | E(DIHE)=2046.507 E(IMPR)=242.506 E(VDW )=429.163 E(ELEC)=-14389.036 | | E(HARM)=0.000 E(CDIH)=9.744 E(NCS )=0.000 E(NOE )=60.776 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=17.041 E(kin)=32.005 temperature=2.720 | | Etotal =37.243 grad(E)=0.257 E(BOND)=29.891 E(ANGL)=23.278 | | E(DIHE)=9.657 E(IMPR)=7.223 E(VDW )=36.875 E(ELEC)=39.540 | | E(HARM)=0.000 E(CDIH)=3.154 E(NCS )=0.000 E(NOE )=7.157 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-4328.351 E(kin)=4428.422 temperature=376.401 | | Etotal =-8756.774 grad(E)=30.040 E(BOND)=1490.859 E(ANGL)=1281.758 | | E(DIHE)=2036.802 E(IMPR)=239.280 E(VDW )=422.348 E(ELEC)=-14298.994 | | E(HARM)=0.000 E(CDIH)=8.865 E(NCS )=0.000 E(NOE )=62.308 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=116.533 E(kin)=39.630 temperature=3.368 | | Etotal =103.748 grad(E)=0.305 E(BOND)=38.684 E(ANGL)=34.674 | | E(DIHE)=12.193 E(IMPR)=12.973 E(VDW )=34.552 E(ELEC)=89.572 | | E(HARM)=0.000 E(CDIH)=2.803 E(NCS )=0.000 E(NOE )=7.596 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 10.43382 -13.49376 -16.85971 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 3947 SELRPN: 695 atoms have been selected out of 3947 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 3947 SELRPN: 695 atoms have been selected out of 3947 SELRPN: 695 atoms have been selected out of 3947 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 3947 atoms have been selected out of 3947 SELRPN: 3947 atoms have been selected out of 3947 SELRPN: 3947 atoms have been selected out of 3947 SELRPN: 3947 atoms have been selected out of 3947 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 3947 SELRPN: 7 atoms have been selected out of 3947 SELRPN: 7 atoms have been selected out of 3947 SELRPN: 7 atoms have been selected out of 3947 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 3947 SELRPN: 8 atoms have been selected out of 3947 SELRPN: 8 atoms have been selected out of 3947 SELRPN: 8 atoms have been selected out of 3947 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 3947 SELRPN: 10 atoms have been selected out of 3947 SELRPN: 10 atoms have been selected out of 3947 SELRPN: 10 atoms have been selected out of 3947 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 3947 SELRPN: 3 atoms have been selected out of 3947 SELRPN: 3 atoms have been selected out of 3947 SELRPN: 3 atoms have been selected out of 3947 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 81 atoms have been selected out of 3947 SELRPN: 90 atoms have been selected out of 3947 SELRPN: 90 atoms have been selected out of 3947 SELRPN: 81 atoms have been selected out of 3947 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 89 atoms have been selected out of 3947 SELRPN: 90 atoms have been selected out of 3947 SELRPN: 90 atoms have been selected out of 3947 SELRPN: 90 atoms have been selected out of 3947 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 87 atoms have been selected out of 3947 SELRPN: 90 atoms have been selected out of 3947 SELRPN: 90 atoms have been selected out of 3947 SELRPN: 90 atoms have been selected out of 3947 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 90 atoms have been selected out of 3947 SELRPN: 90 atoms have been selected out of 3947 SELRPN: 90 atoms have been selected out of 3947 SELRPN: 90 atoms have been selected out of 3947 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 21 atoms have been selected out of 3947 SELRPN: 90 atoms have been selected out of 3947 SELRPN: 90 atoms have been selected out of 3947 SELRPN: 90 atoms have been selected out of 3947 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 3947 atoms have been selected out of 3947 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 3947 atoms have been selected out of 3947 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 3947 atoms have been selected out of 3947 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= 11841 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 10.43382 -13.49376 -16.85971 velocity [A/ps] : -0.02026 -0.05314 0.01339 ang. mom. [amu A/ps] : 151177.49168 87789.74383 -2141.04574 kin. ener. [Kcal/mol] : 0.80513 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 10.43382 -13.49376 -16.85971 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)=-4691.543 E(kin)=4068.498 temperature=345.809 | | Etotal =-8760.041 grad(E)=29.890 E(BOND)=1469.322 E(ANGL)=1307.571 | | E(DIHE)=2031.735 E(IMPR)=352.852 E(VDW )=475.440 E(ELEC)=-14460.465 | | E(HARM)=0.000 E(CDIH)=6.864 E(NCS )=0.000 E(NOE )=56.639 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 487017 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 486988 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 487390 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 487496 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-5039.415 E(kin)=4149.328 temperature=352.679 | | Etotal =-9188.743 grad(E)=28.973 E(BOND)=1439.560 E(ANGL)=1196.309 | | E(DIHE)=2019.194 E(IMPR)=232.350 E(VDW )=496.443 E(ELEC)=-14651.460 | | E(HARM)=0.000 E(CDIH)=11.125 E(NCS )=0.000 E(NOE )=67.735 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4898.039 E(kin)=4162.232 temperature=353.776 | | Etotal =-9060.271 grad(E)=29.129 E(BOND)=1435.832 E(ANGL)=1218.637 | | E(DIHE)=2026.797 E(IMPR)=254.340 E(VDW )=480.854 E(ELEC)=-14550.742 | | E(HARM)=0.000 E(CDIH)=8.769 E(NCS )=0.000 E(NOE )=65.241 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=105.046 E(kin)=37.397 temperature=3.179 | | Etotal =94.721 grad(E)=0.261 E(BOND)=35.226 E(ANGL)=29.631 | | E(DIHE)=7.647 E(IMPR)=23.417 E(VDW )=23.734 E(ELEC)=82.577 | | E(HARM)=0.000 E(CDIH)=3.252 E(NCS )=0.000 E(NOE )=8.297 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 487375 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 487583 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 487714 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 487702 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-5097.371 E(kin)=4093.398 temperature=347.925 | | Etotal =-9190.769 grad(E)=29.181 E(BOND)=1456.101 E(ANGL)=1228.052 | | E(DIHE)=2008.728 E(IMPR)=238.089 E(VDW )=455.384 E(ELEC)=-14650.509 | | E(HARM)=0.000 E(CDIH)=13.917 E(NCS )=0.000 E(NOE )=59.469 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5092.733 E(kin)=4124.029 temperature=350.529 | | Etotal =-9216.762 grad(E)=28.792 E(BOND)=1407.548 E(ANGL)=1200.532 | | E(DIHE)=2033.154 E(IMPR)=247.928 E(VDW )=496.489 E(ELEC)=-14670.536 | | E(HARM)=0.000 E(CDIH)=10.084 E(NCS )=0.000 E(NOE )=58.038 | | 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)=25.149 E(kin)=31.682 temperature=2.693 | | Etotal =36.289 grad(E)=0.313 E(BOND)=29.687 E(ANGL)=22.501 | | E(DIHE)=8.405 E(IMPR)=10.004 E(VDW )=22.660 E(ELEC)=31.577 | | E(HARM)=0.000 E(CDIH)=2.976 E(NCS )=0.000 E(NOE )=8.378 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-4995.386 E(kin)=4143.130 temperature=352.152 | | Etotal =-9138.516 grad(E)=28.961 E(BOND)=1421.690 E(ANGL)=1209.585 | | E(DIHE)=2029.976 E(IMPR)=251.134 E(VDW )=488.672 E(ELEC)=-14610.639 | | E(HARM)=0.000 E(CDIH)=9.427 E(NCS )=0.000 E(NOE )=61.639 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=123.734 E(kin)=39.573 temperature=3.364 | | Etotal =106.145 grad(E)=0.334 E(BOND)=35.511 E(ANGL)=27.823 | | E(DIHE)=8.641 E(IMPR)=18.289 E(VDW )=24.485 E(ELEC)=86.578 | | E(HARM)=0.000 E(CDIH)=3.186 E(NCS )=0.000 E(NOE )=9.082 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 488070 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 488333 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 488604 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 488960 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-5090.281 E(kin)=4154.148 temperature=353.089 | | Etotal =-9244.429 grad(E)=28.654 E(BOND)=1425.164 E(ANGL)=1186.425 | | E(DIHE)=2037.553 E(IMPR)=241.078 E(VDW )=455.274 E(ELEC)=-14658.638 | | E(HARM)=0.000 E(CDIH)=5.668 E(NCS )=0.000 E(NOE )=63.046 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5095.132 E(kin)=4117.803 temperature=350.000 | | Etotal =-9212.935 grad(E)=28.758 E(BOND)=1412.625 E(ANGL)=1187.850 | | E(DIHE)=2027.972 E(IMPR)=239.034 E(VDW )=482.812 E(ELEC)=-14633.966 | | E(HARM)=0.000 E(CDIH)=7.154 E(NCS )=0.000 E(NOE )=63.583 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=18.552 E(kin)=25.984 temperature=2.209 | | Etotal =30.887 grad(E)=0.253 E(BOND)=26.995 E(ANGL)=24.663 | | E(DIHE)=8.375 E(IMPR)=8.792 E(VDW )=19.757 E(ELEC)=25.896 | | E(HARM)=0.000 E(CDIH)=2.543 E(NCS )=0.000 E(NOE )=6.108 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-5028.635 E(kin)=4134.688 temperature=351.435 | | Etotal =-9163.322 grad(E)=28.893 E(BOND)=1418.668 E(ANGL)=1202.340 | | E(DIHE)=2029.308 E(IMPR)=247.101 E(VDW )=486.719 E(ELEC)=-14618.415 | | E(HARM)=0.000 E(CDIH)=8.669 E(NCS )=0.000 E(NOE )=62.287 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=111.948 E(kin)=37.571 temperature=3.193 | | Etotal =95.184 grad(E)=0.324 E(BOND)=33.195 E(ANGL)=28.702 | | E(DIHE)=8.605 E(IMPR)=16.772 E(VDW )=23.182 E(ELEC)=73.086 | | E(HARM)=0.000 E(CDIH)=3.173 E(NCS )=0.000 E(NOE )=8.262 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 489116 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 489521 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 489967 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-5260.779 E(kin)=4148.344 temperature=352.595 | | Etotal =-9409.123 grad(E)=28.418 E(BOND)=1451.958 E(ANGL)=1154.524 | | E(DIHE)=2020.327 E(IMPR)=225.777 E(VDW )=501.370 E(ELEC)=-14835.712 | | E(HARM)=0.000 E(CDIH)=11.991 E(NCS )=0.000 E(NOE )=60.642 | | 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)=-5200.635 E(kin)=4138.609 temperature=351.768 | | Etotal =-9339.244 grad(E)=28.559 E(BOND)=1409.183 E(ANGL)=1188.746 | | E(DIHE)=2026.781 E(IMPR)=225.154 E(VDW )=460.886 E(ELEC)=-14719.548 | | E(HARM)=0.000 E(CDIH)=8.533 E(NCS )=0.000 E(NOE )=61.021 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=40.914 E(kin)=28.300 temperature=2.405 | | Etotal =38.410 grad(E)=0.245 E(BOND)=24.063 E(ANGL)=17.412 | | E(DIHE)=7.883 E(IMPR)=5.899 E(VDW )=19.018 E(ELEC)=49.560 | | E(HARM)=0.000 E(CDIH)=1.719 E(NCS )=0.000 E(NOE )=4.724 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-5071.635 E(kin)=4135.668 temperature=351.518 | | Etotal =-9207.303 grad(E)=28.809 E(BOND)=1416.297 E(ANGL)=1198.942 | | E(DIHE)=2028.676 E(IMPR)=241.614 E(VDW )=480.260 E(ELEC)=-14643.698 | | E(HARM)=0.000 E(CDIH)=8.635 E(NCS )=0.000 E(NOE )=61.971 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=123.955 E(kin)=35.522 temperature=3.019 | | Etotal =113.871 grad(E)=0.338 E(BOND)=31.433 E(ANGL)=26.987 | | E(DIHE)=8.501 E(IMPR)=17.606 E(VDW )=24.872 E(ELEC)=80.858 | | E(HARM)=0.000 E(CDIH)=2.880 E(NCS )=0.000 E(NOE )=7.555 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 10.43382 -13.49376 -16.85971 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 3947 SELRPN: 695 atoms have been selected out of 3947 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 3947 SELRPN: 695 atoms have been selected out of 3947 SELRPN: 695 atoms have been selected out of 3947 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 3947 atoms have been selected out of 3947 SELRPN: 3947 atoms have been selected out of 3947 SELRPN: 3947 atoms have been selected out of 3947 SELRPN: 3947 atoms have been selected out of 3947 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 3947 SELRPN: 7 atoms have been selected out of 3947 SELRPN: 7 atoms have been selected out of 3947 SELRPN: 7 atoms have been selected out of 3947 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 3947 SELRPN: 8 atoms have been selected out of 3947 SELRPN: 8 atoms have been selected out of 3947 SELRPN: 8 atoms have been selected out of 3947 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 3947 SELRPN: 10 atoms have been selected out of 3947 SELRPN: 10 atoms have been selected out of 3947 SELRPN: 10 atoms have been selected out of 3947 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 3947 SELRPN: 3 atoms have been selected out of 3947 SELRPN: 3 atoms have been selected out of 3947 SELRPN: 3 atoms have been selected out of 3947 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 81 atoms have been selected out of 3947 SELRPN: 90 atoms have been selected out of 3947 SELRPN: 90 atoms have been selected out of 3947 SELRPN: 81 atoms have been selected out of 3947 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 89 atoms have been selected out of 3947 SELRPN: 90 atoms have been selected out of 3947 SELRPN: 90 atoms have been selected out of 3947 SELRPN: 90 atoms have been selected out of 3947 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 87 atoms have been selected out of 3947 SELRPN: 90 atoms have been selected out of 3947 SELRPN: 90 atoms have been selected out of 3947 SELRPN: 90 atoms have been selected out of 3947 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 90 atoms have been selected out of 3947 SELRPN: 90 atoms have been selected out of 3947 SELRPN: 90 atoms have been selected out of 3947 SELRPN: 90 atoms have been selected out of 3947 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 21 atoms have been selected out of 3947 SELRPN: 90 atoms have been selected out of 3947 SELRPN: 90 atoms have been selected out of 3947 SELRPN: 90 atoms have been selected out of 3947 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 3947 atoms have been selected out of 3947 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 3947 atoms have been selected out of 3947 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 3947 atoms have been selected out of 3947 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= 11841 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 10.43382 -13.49376 -16.85971 velocity [A/ps] : -0.01776 -0.02040 -0.01377 ang. mom. [amu A/ps] : 39789.31864 -6992.43008 31237.41399 kin. ener. [Kcal/mol] : 0.21721 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 10.43382 -13.49376 -16.85971 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)=-5519.628 E(kin)=3789.163 temperature=322.066 | | Etotal =-9308.791 grad(E)=28.408 E(BOND)=1425.389 E(ANGL)=1191.114 | | E(DIHE)=2020.327 E(IMPR)=316.087 E(VDW )=501.370 E(ELEC)=-14835.712 | | E(HARM)=0.000 E(CDIH)=11.991 E(NCS )=0.000 E(NOE )=60.642 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 490057 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 490085 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 490033 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-5801.641 E(kin)=3841.974 temperature=326.555 | | Etotal =-9643.615 grad(E)=27.557 E(BOND)=1352.305 E(ANGL)=1121.892 | | E(DIHE)=2036.400 E(IMPR)=240.264 E(VDW )=541.994 E(ELEC)=-15008.616 | | E(HARM)=0.000 E(CDIH)=8.903 E(NCS )=0.000 E(NOE )=63.244 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5686.818 E(kin)=3858.851 temperature=327.990 | | Etotal =-9545.669 grad(E)=27.926 E(BOND)=1378.896 E(ANGL)=1139.590 | | E(DIHE)=2032.100 E(IMPR)=237.028 E(VDW )=486.382 E(ELEC)=-14893.659 | | E(HARM)=0.000 E(CDIH)=10.799 E(NCS )=0.000 E(NOE )=63.195 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=96.839 E(kin)=31.635 temperature=2.689 | | Etotal =88.631 grad(E)=0.224 E(BOND)=29.236 E(ANGL)=27.076 | | E(DIHE)=4.630 E(IMPR)=17.818 E(VDW )=39.934 E(ELEC)=77.776 | | E(HARM)=0.000 E(CDIH)=2.942 E(NCS )=0.000 E(NOE )=7.562 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 490122 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 490501 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 490925 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 490923 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-5874.280 E(kin)=3773.007 temperature=320.693 | | Etotal =-9647.287 grad(E)=27.889 E(BOND)=1392.424 E(ANGL)=1095.853 | | E(DIHE)=2035.073 E(IMPR)=260.788 E(VDW )=537.026 E(ELEC)=-15037.938 | | E(HARM)=0.000 E(CDIH)=9.696 E(NCS )=0.000 E(NOE )=59.791 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5821.896 E(kin)=3831.494 temperature=325.664 | | Etotal =-9653.390 grad(E)=27.667 E(BOND)=1358.004 E(ANGL)=1107.308 | | E(DIHE)=2041.835 E(IMPR)=233.559 E(VDW )=585.518 E(ELEC)=-15046.973 | | E(HARM)=0.000 E(CDIH)=8.260 E(NCS )=0.000 E(NOE )=59.100 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=29.831 E(kin)=25.944 temperature=2.205 | | Etotal =40.487 grad(E)=0.177 E(BOND)=29.051 E(ANGL)=21.264 | | E(DIHE)=6.880 E(IMPR)=8.030 E(VDW )=30.613 E(ELEC)=39.249 | | E(HARM)=0.000 E(CDIH)=2.396 E(NCS )=0.000 E(NOE )=4.230 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-5754.357 E(kin)=3845.173 temperature=326.827 | | Etotal =-9599.530 grad(E)=27.796 E(BOND)=1368.450 E(ANGL)=1123.449 | | E(DIHE)=2036.967 E(IMPR)=235.293 E(VDW )=535.950 E(ELEC)=-14970.316 | | E(HARM)=0.000 E(CDIH)=9.529 E(NCS )=0.000 E(NOE )=61.148 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=98.465 E(kin)=32.001 temperature=2.720 | | Etotal =87.454 grad(E)=0.240 E(BOND)=30.960 E(ANGL)=29.209 | | E(DIHE)=7.621 E(IMPR)=13.928 E(VDW )=61.016 E(ELEC)=98.342 | | E(HARM)=0.000 E(CDIH)=2.968 E(NCS )=0.000 E(NOE )=6.460 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 491241 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 491393 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 491744 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-5802.018 E(kin)=3816.438 temperature=324.385 | | Etotal =-9618.456 grad(E)=27.847 E(BOND)=1387.119 E(ANGL)=1145.885 | | E(DIHE)=2020.815 E(IMPR)=217.377 E(VDW )=522.648 E(ELEC)=-14987.037 | | E(HARM)=0.000 E(CDIH)=8.979 E(NCS )=0.000 E(NOE )=65.758 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5830.162 E(kin)=3815.449 temperature=324.301 | | Etotal =-9645.611 grad(E)=27.686 E(BOND)=1357.266 E(ANGL)=1113.630 | | E(DIHE)=2027.319 E(IMPR)=231.412 E(VDW )=553.564 E(ELEC)=-14994.138 | | E(HARM)=0.000 E(CDIH)=10.386 E(NCS )=0.000 E(NOE )=54.950 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=25.859 E(kin)=22.728 temperature=1.932 | | Etotal =31.931 grad(E)=0.176 E(BOND)=22.712 E(ANGL)=20.159 | | E(DIHE)=13.471 E(IMPR)=16.318 E(VDW )=25.280 E(ELEC)=31.448 | | E(HARM)=0.000 E(CDIH)=3.169 E(NCS )=0.000 E(NOE )=5.724 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-5779.626 E(kin)=3835.265 temperature=325.985 | | Etotal =-9614.890 grad(E)=27.760 E(BOND)=1364.722 E(ANGL)=1120.176 | | E(DIHE)=2033.751 E(IMPR)=234.000 E(VDW )=541.821 E(ELEC)=-14978.257 | | E(HARM)=0.000 E(CDIH)=9.815 E(NCS )=0.000 E(NOE )=59.082 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=89.238 E(kin)=32.422 temperature=2.756 | | Etotal =76.880 grad(E)=0.227 E(BOND)=28.961 E(ANGL)=26.938 | | E(DIHE)=10.950 E(IMPR)=14.881 E(VDW )=52.573 E(ELEC)=83.086 | | E(HARM)=0.000 E(CDIH)=3.064 E(NCS )=0.000 E(NOE )=6.876 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 492121 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 492555 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 492733 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-5871.122 E(kin)=3792.447 temperature=322.345 | | Etotal =-9663.570 grad(E)=27.987 E(BOND)=1407.725 E(ANGL)=1079.595 | | E(DIHE)=2016.220 E(IMPR)=246.215 E(VDW )=515.753 E(ELEC)=-15012.420 | | E(HARM)=0.000 E(CDIH)=18.227 E(NCS )=0.000 E(NOE )=65.115 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5851.416 E(kin)=3832.092 temperature=325.715 | | Etotal =-9683.508 grad(E)=27.718 E(BOND)=1362.519 E(ANGL)=1099.942 | | E(DIHE)=2027.261 E(IMPR)=225.816 E(VDW )=545.235 E(ELEC)=-15013.784 | | E(HARM)=0.000 E(CDIH)=8.916 E(NCS )=0.000 E(NOE )=60.587 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=26.290 E(kin)=26.483 temperature=2.251 | | Etotal =30.711 grad(E)=0.170 E(BOND)=28.027 E(ANGL)=18.801 | | E(DIHE)=7.594 E(IMPR)=9.397 E(VDW )=12.454 E(ELEC)=24.883 | | E(HARM)=0.000 E(CDIH)=2.509 E(NCS )=0.000 E(NOE )=6.075 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-5797.573 E(kin)=3834.471 temperature=325.917 | | Etotal =-9632.045 grad(E)=27.749 E(BOND)=1364.171 E(ANGL)=1115.117 | | E(DIHE)=2032.129 E(IMPR)=231.954 E(VDW )=542.675 E(ELEC)=-14987.139 | | E(HARM)=0.000 E(CDIH)=9.590 E(NCS )=0.000 E(NOE )=59.458 | | 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 200 steps ----------------------- | E(kin)+E(total)=84.331 E(kin)=31.075 temperature=2.641 | | Etotal =74.509 grad(E)=0.215 E(BOND)=28.746 E(ANGL)=26.634 | | E(DIHE)=10.594 E(IMPR)=14.167 E(VDW )=45.977 E(ELEC)=74.625 | | E(HARM)=0.000 E(CDIH)=2.961 E(NCS )=0.000 E(NOE )=6.716 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 10.43382 -13.49376 -16.85971 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 3947 SELRPN: 695 atoms have been selected out of 3947 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 3947 SELRPN: 695 atoms have been selected out of 3947 SELRPN: 695 atoms have been selected out of 3947 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 3947 atoms have been selected out of 3947 SELRPN: 3947 atoms have been selected out of 3947 SELRPN: 3947 atoms have been selected out of 3947 SELRPN: 3947 atoms have been selected out of 3947 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 3947 SELRPN: 7 atoms have been selected out of 3947 SELRPN: 7 atoms have been selected out of 3947 SELRPN: 7 atoms have been selected out of 3947 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 3947 SELRPN: 8 atoms have been selected out of 3947 SELRPN: 8 atoms have been selected out of 3947 SELRPN: 8 atoms have been selected out of 3947 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 3947 SELRPN: 10 atoms have been selected out of 3947 SELRPN: 10 atoms have been selected out of 3947 SELRPN: 10 atoms have been selected out of 3947 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 3947 SELRPN: 3 atoms have been selected out of 3947 SELRPN: 3 atoms have been selected out of 3947 SELRPN: 3 atoms have been selected out of 3947 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 81 atoms have been selected out of 3947 SELRPN: 90 atoms have been selected out of 3947 SELRPN: 90 atoms have been selected out of 3947 SELRPN: 81 atoms have been selected out of 3947 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 89 atoms have been selected out of 3947 SELRPN: 90 atoms have been selected out of 3947 SELRPN: 90 atoms have been selected out of 3947 SELRPN: 90 atoms have been selected out of 3947 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 87 atoms have been selected out of 3947 SELRPN: 90 atoms have been selected out of 3947 SELRPN: 90 atoms have been selected out of 3947 SELRPN: 90 atoms have been selected out of 3947 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 90 atoms have been selected out of 3947 SELRPN: 90 atoms have been selected out of 3947 SELRPN: 90 atoms have been selected out of 3947 SELRPN: 90 atoms have been selected out of 3947 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 21 atoms have been selected out of 3947 SELRPN: 90 atoms have been selected out of 3947 SELRPN: 90 atoms have been selected out of 3947 SELRPN: 90 atoms have been selected out of 3947 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 3947 atoms have been selected out of 3947 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 3947 atoms have been selected out of 3947 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 3947 atoms have been selected out of 3947 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= 11841 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 10.43382 -13.49376 -16.85971 velocity [A/ps] : 0.05574 0.03111 0.05098 ang. mom. [amu A/ps] : 26689.25192 17462.16045 -82610.60459 kin. ener. [Kcal/mol] : 1.57381 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 10.43382 -13.49376 -16.85971 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)=-5954.326 E(kin)=3604.389 temperature=306.361 | | Etotal =-9558.716 grad(E)=28.124 E(BOND)=1383.618 E(ANGL)=1113.025 | | E(DIHE)=2016.220 E(IMPR)=341.747 E(VDW )=515.753 E(ELEC)=-15012.420 | | E(HARM)=0.000 E(CDIH)=18.227 E(NCS )=0.000 E(NOE )=65.115 | | 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 493130 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 493319 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 493706 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-6390.830 E(kin)=3574.018 temperature=303.780 | | Etotal =-9964.848 grad(E)=27.108 E(BOND)=1284.573 E(ANGL)=1059.905 | | E(DIHE)=2041.683 E(IMPR)=213.173 E(VDW )=512.090 E(ELEC)=-15147.469 | | E(HARM)=0.000 E(CDIH)=9.237 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)=-6234.960 E(kin)=3582.501 temperature=304.501 | | Etotal =-9817.461 grad(E)=27.407 E(BOND)=1317.257 E(ANGL)=1093.900 | | E(DIHE)=2024.816 E(IMPR)=230.281 E(VDW )=494.727 E(ELEC)=-15055.819 | | E(HARM)=0.000 E(CDIH)=11.134 E(NCS )=0.000 E(NOE )=66.243 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=132.516 E(kin)=36.714 temperature=3.121 | | Etotal =110.735 grad(E)=0.301 E(BOND)=33.275 E(ANGL)=28.399 | | E(DIHE)=9.181 E(IMPR)=27.833 E(VDW )=12.599 E(ELEC)=50.943 | | E(HARM)=0.000 E(CDIH)=3.345 E(NCS )=0.000 E(NOE )=3.728 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 494116 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 494777 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 495421 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 496159 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-6508.315 E(kin)=3480.686 temperature=295.847 | | Etotal =-9989.001 grad(E)=27.489 E(BOND)=1325.437 E(ANGL)=1026.955 | | E(DIHE)=2027.343 E(IMPR)=209.175 E(VDW )=554.801 E(ELEC)=-15211.701 | | E(HARM)=0.000 E(CDIH)=8.830 E(NCS )=0.000 E(NOE )=70.159 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6450.460 E(kin)=3543.164 temperature=301.157 | | Etotal =-9993.624 grad(E)=26.992 E(BOND)=1290.415 E(ANGL)=1050.698 | | E(DIHE)=2029.908 E(IMPR)=212.767 E(VDW )=485.925 E(ELEC)=-15134.322 | | E(HARM)=0.000 E(CDIH)=10.959 E(NCS )=0.000 E(NOE )=60.027 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=27.156 E(kin)=32.601 temperature=2.771 | | Etotal =41.370 grad(E)=0.263 E(BOND)=32.676 E(ANGL)=24.727 | | E(DIHE)=10.031 E(IMPR)=8.693 E(VDW )=29.156 E(ELEC)=42.985 | | E(HARM)=0.000 E(CDIH)=3.009 E(NCS )=0.000 E(NOE )=7.998 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-6342.710 E(kin)=3562.832 temperature=302.829 | | Etotal =-9905.543 grad(E)=27.200 E(BOND)=1303.836 E(ANGL)=1072.299 | | E(DIHE)=2027.362 E(IMPR)=221.524 E(VDW )=490.326 E(ELEC)=-15095.070 | | E(HARM)=0.000 E(CDIH)=11.047 E(NCS )=0.000 E(NOE )=63.135 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=144.080 E(kin)=39.903 temperature=3.392 | | Etotal =121.430 grad(E)=0.350 E(BOND)=35.603 E(ANGL)=34.286 | | E(DIHE)=9.947 E(IMPR)=22.401 E(VDW )=22.886 E(ELEC)=61.336 | | E(HARM)=0.000 E(CDIH)=3.183 E(NCS )=0.000 E(NOE )=6.971 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 496950 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 497645 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 498411 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-6614.690 E(kin)=3513.304 temperature=298.619 | | Etotal =-10127.994 grad(E)=26.549 E(BOND)=1296.203 E(ANGL)=1030.066 | | E(DIHE)=2023.382 E(IMPR)=224.466 E(VDW )=637.027 E(ELEC)=-15406.126 | | E(HARM)=0.000 E(CDIH)=9.233 E(NCS )=0.000 E(NOE )=57.755 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6537.639 E(kin)=3542.275 temperature=301.082 | | Etotal =-10079.914 grad(E)=26.707 E(BOND)=1283.017 E(ANGL)=1039.520 | | E(DIHE)=2033.047 E(IMPR)=213.697 E(VDW )=618.850 E(ELEC)=-15340.618 | | E(HARM)=0.000 E(CDIH)=9.198 E(NCS )=0.000 E(NOE )=63.375 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=39.872 E(kin)=26.651 temperature=2.265 | | Etotal =51.995 grad(E)=0.229 E(BOND)=25.037 E(ANGL)=23.906 | | E(DIHE)=5.867 E(IMPR)=10.405 E(VDW )=28.334 E(ELEC)=76.179 | | E(HARM)=0.000 E(CDIH)=2.513 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-6407.687 E(kin)=3555.980 temperature=302.246 | | Etotal =-9963.666 grad(E)=27.035 E(BOND)=1296.896 E(ANGL)=1061.373 | | E(DIHE)=2029.257 E(IMPR)=218.915 E(VDW )=533.167 E(ELEC)=-15176.920 | | E(HARM)=0.000 E(CDIH)=10.430 E(NCS )=0.000 E(NOE )=63.215 | | 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 150 steps ----------------------- | E(kin)+E(total)=151.040 E(kin)=37.311 temperature=3.171 | | Etotal =132.242 grad(E)=0.391 E(BOND)=33.917 E(ANGL)=34.828 | | E(DIHE)=9.199 E(IMPR)=19.602 E(VDW )=65.479 E(ELEC)=133.570 | | E(HARM)=0.000 E(CDIH)=3.101 E(NCS )=0.000 E(NOE )=6.334 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 498874 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 499584 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 500344 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 500997 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-6568.887 E(kin)=3492.415 temperature=296.844 | | Etotal =-10061.301 grad(E)=26.625 E(BOND)=1361.233 E(ANGL)=1032.478 | | E(DIHE)=2038.635 E(IMPR)=208.596 E(VDW )=580.619 E(ELEC)=-15357.969 | | E(HARM)=0.000 E(CDIH)=7.551 E(NCS )=0.000 E(NOE )=67.556 | | 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)=-6581.265 E(kin)=3523.339 temperature=299.472 | | Etotal =-10104.604 grad(E)=26.604 E(BOND)=1281.545 E(ANGL)=1049.100 | | E(DIHE)=2028.583 E(IMPR)=208.253 E(VDW )=598.381 E(ELEC)=-15339.980 | | E(HARM)=0.000 E(CDIH)=10.717 E(NCS )=0.000 E(NOE )=58.798 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=13.736 E(kin)=23.334 temperature=1.983 | | Etotal =24.136 grad(E)=0.177 E(BOND)=24.416 E(ANGL)=12.851 | | E(DIHE)=6.113 E(IMPR)=11.989 E(VDW )=26.543 E(ELEC)=27.286 | | E(HARM)=0.000 E(CDIH)=2.887 E(NCS )=0.000 E(NOE )=5.204 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-6451.081 E(kin)=3547.819 temperature=301.553 | | Etotal =-9998.901 grad(E)=26.928 E(BOND)=1293.058 E(ANGL)=1058.304 | | E(DIHE)=2029.088 E(IMPR)=216.250 E(VDW )=549.471 E(ELEC)=-15217.685 | | E(HARM)=0.000 E(CDIH)=10.502 E(NCS )=0.000 E(NOE )=62.111 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=151.018 E(kin)=37.148 temperature=3.157 | | Etotal =130.330 grad(E)=0.397 E(BOND)=32.496 E(ANGL)=31.293 | | E(DIHE)=8.537 E(IMPR)=18.586 E(VDW )=64.724 E(ELEC)=136.207 | | E(HARM)=0.000 E(CDIH)=3.052 E(NCS )=0.000 E(NOE )=6.365 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 10.43382 -13.49376 -16.85971 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 3947 SELRPN: 695 atoms have been selected out of 3947 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 3947 SELRPN: 695 atoms have been selected out of 3947 SELRPN: 695 atoms have been selected out of 3947 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 3947 atoms have been selected out of 3947 SELRPN: 3947 atoms have been selected out of 3947 SELRPN: 3947 atoms have been selected out of 3947 SELRPN: 3947 atoms have been selected out of 3947 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 3947 SELRPN: 7 atoms have been selected out of 3947 SELRPN: 7 atoms have been selected out of 3947 SELRPN: 7 atoms have been selected out of 3947 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 3947 SELRPN: 8 atoms have been selected out of 3947 SELRPN: 8 atoms have been selected out of 3947 SELRPN: 8 atoms have been selected out of 3947 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 3947 SELRPN: 10 atoms have been selected out of 3947 SELRPN: 10 atoms have been selected out of 3947 SELRPN: 10 atoms have been selected out of 3947 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 3947 SELRPN: 3 atoms have been selected out of 3947 SELRPN: 3 atoms have been selected out of 3947 SELRPN: 3 atoms have been selected out of 3947 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 81 atoms have been selected out of 3947 SELRPN: 90 atoms have been selected out of 3947 SELRPN: 90 atoms have been selected out of 3947 SELRPN: 81 atoms have been selected out of 3947 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 89 atoms have been selected out of 3947 SELRPN: 90 atoms have been selected out of 3947 SELRPN: 90 atoms have been selected out of 3947 SELRPN: 90 atoms have been selected out of 3947 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 87 atoms have been selected out of 3947 SELRPN: 90 atoms have been selected out of 3947 SELRPN: 90 atoms have been selected out of 3947 SELRPN: 90 atoms have been selected out of 3947 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 90 atoms have been selected out of 3947 SELRPN: 90 atoms have been selected out of 3947 SELRPN: 90 atoms have been selected out of 3947 SELRPN: 90 atoms have been selected out of 3947 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 21 atoms have been selected out of 3947 SELRPN: 90 atoms have been selected out of 3947 SELRPN: 90 atoms have been selected out of 3947 SELRPN: 90 atoms have been selected out of 3947 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 3947 atoms have been selected out of 3947 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 3947 atoms have been selected out of 3947 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 3947 atoms have been selected out of 3947 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= 11841 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 10.43382 -13.49376 -16.85971 velocity [A/ps] : 0.01291 0.01258 -0.07788 ang. mom. [amu A/ps] : 123116.64765-142014.90690-126008.59415 kin. ener. [Kcal/mol] : 1.50709 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 10.43382 -13.49376 -16.85971 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)=-6768.489 E(kin)=3211.192 temperature=272.941 | | Etotal =-9979.682 grad(E)=26.819 E(BOND)=1338.772 E(ANGL)=1068.073 | | E(DIHE)=2038.635 E(IMPR)=277.082 E(VDW )=580.619 E(ELEC)=-15357.969 | | E(HARM)=0.000 E(CDIH)=7.551 E(NCS )=0.000 E(NOE )=67.556 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 500990 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 500892 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 500866 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-7095.517 E(kin)=3276.312 temperature=278.476 | | Etotal =-10371.829 grad(E)=26.011 E(BOND)=1274.025 E(ANGL)=973.148 | | E(DIHE)=2018.477 E(IMPR)=204.892 E(VDW )=574.463 E(ELEC)=-15485.086 | | E(HARM)=0.000 E(CDIH)=8.044 E(NCS )=0.000 E(NOE )=60.210 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6965.119 E(kin)=3277.184 temperature=278.550 | | Etotal =-10242.303 grad(E)=26.161 E(BOND)=1253.861 E(ANGL)=1003.483 | | E(DIHE)=2026.468 E(IMPR)=204.492 E(VDW )=592.243 E(ELEC)=-15394.304 | | E(HARM)=0.000 E(CDIH)=10.027 E(NCS )=0.000 E(NOE )=61.426 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=97.314 E(kin)=33.277 temperature=2.828 | | Etotal =86.575 grad(E)=0.288 E(BOND)=31.434 E(ANGL)=21.365 | | E(DIHE)=7.268 E(IMPR)=14.792 E(VDW )=27.814 E(ELEC)=60.196 | | E(HARM)=0.000 E(CDIH)=3.665 E(NCS )=0.000 E(NOE )=6.602 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 500799 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 500808 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 500761 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-7221.925 E(kin)=3208.750 temperature=272.733 | | Etotal =-10430.674 grad(E)=26.115 E(BOND)=1272.889 E(ANGL)=920.181 | | E(DIHE)=2036.897 E(IMPR)=209.076 E(VDW )=672.357 E(ELEC)=-15617.376 | | E(HARM)=0.000 E(CDIH)=8.193 E(NCS )=0.000 E(NOE )=67.107 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7170.202 E(kin)=3249.691 temperature=276.213 | | Etotal =-10419.893 grad(E)=25.757 E(BOND)=1233.718 E(ANGL)=962.851 | | E(DIHE)=2027.740 E(IMPR)=197.657 E(VDW )=633.220 E(ELEC)=-15543.458 | | E(HARM)=0.000 E(CDIH)=9.282 E(NCS )=0.000 E(NOE )=59.098 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=35.611 E(kin)=24.522 temperature=2.084 | | Etotal =39.983 grad(E)=0.232 E(BOND)=31.050 E(ANGL)=22.343 | | E(DIHE)=4.885 E(IMPR)=9.490 E(VDW )=33.049 E(ELEC)=59.842 | | E(HARM)=0.000 E(CDIH)=1.932 E(NCS )=0.000 E(NOE )=4.989 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-7067.660 E(kin)=3263.437 temperature=277.381 | | Etotal =-10331.098 grad(E)=25.959 E(BOND)=1243.790 E(ANGL)=983.167 | | E(DIHE)=2027.104 E(IMPR)=201.074 E(VDW )=612.732 E(ELEC)=-15468.881 | | E(HARM)=0.000 E(CDIH)=9.654 E(NCS )=0.000 E(NOE )=60.262 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=126.031 E(kin)=32.300 temperature=2.745 | | Etotal =111.497 grad(E)=0.330 E(BOND)=32.826 E(ANGL)=29.843 | | E(DIHE)=6.225 E(IMPR)=12.888 E(VDW )=36.779 E(ELEC)=95.729 | | E(HARM)=0.000 E(CDIH)=2.953 E(NCS )=0.000 E(NOE )=5.966 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 500718 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 500831 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 500961 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-7280.660 E(kin)=3249.165 temperature=276.168 | | Etotal =-10529.825 grad(E)=25.557 E(BOND)=1211.677 E(ANGL)=953.393 | | E(DIHE)=2033.215 E(IMPR)=175.345 E(VDW )=648.010 E(ELEC)=-15620.924 | | E(HARM)=0.000 E(CDIH)=8.081 E(NCS )=0.000 E(NOE )=61.380 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7261.979 E(kin)=3243.315 temperature=275.671 | | Etotal =-10505.295 grad(E)=25.560 E(BOND)=1223.341 E(ANGL)=951.461 | | E(DIHE)=2032.865 E(IMPR)=192.664 E(VDW )=651.472 E(ELEC)=-15628.330 | | E(HARM)=0.000 E(CDIH)=8.948 E(NCS )=0.000 E(NOE )=62.284 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=19.107 E(kin)=26.001 temperature=2.210 | | Etotal =29.020 grad(E)=0.225 E(BOND)=29.764 E(ANGL)=23.698 | | E(DIHE)=7.493 E(IMPR)=10.939 E(VDW )=15.840 E(ELEC)=25.042 | | E(HARM)=0.000 E(CDIH)=2.506 E(NCS )=0.000 E(NOE )=6.600 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-7132.433 E(kin)=3256.730 temperature=276.811 | | Etotal =-10389.163 grad(E)=25.826 E(BOND)=1236.973 E(ANGL)=972.598 | | E(DIHE)=2029.024 E(IMPR)=198.271 E(VDW )=625.645 E(ELEC)=-15522.031 | | E(HARM)=0.000 E(CDIH)=9.419 E(NCS )=0.000 E(NOE )=60.936 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=138.210 E(kin)=31.794 temperature=2.702 | | Etotal =123.740 grad(E)=0.353 E(BOND)=33.266 E(ANGL)=31.691 | | E(DIHE)=7.206 E(IMPR)=12.897 E(VDW )=36.317 E(ELEC)=109.399 | | E(HARM)=0.000 E(CDIH)=2.831 E(NCS )=0.000 E(NOE )=6.258 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 501289 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 501882 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 502051 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-7231.574 E(kin)=3232.512 temperature=274.753 | | Etotal =-10464.086 grad(E)=25.563 E(BOND)=1217.607 E(ANGL)=973.015 | | E(DIHE)=2032.507 E(IMPR)=198.685 E(VDW )=694.908 E(ELEC)=-15652.030 | | E(HARM)=0.000 E(CDIH)=10.977 E(NCS )=0.000 E(NOE )=60.246 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7261.164 E(kin)=3228.735 temperature=274.432 | | Etotal =-10489.900 grad(E)=25.529 E(BOND)=1225.157 E(ANGL)=958.109 | | E(DIHE)=2029.778 E(IMPR)=197.675 E(VDW )=638.160 E(ELEC)=-15611.836 | | E(HARM)=0.000 E(CDIH)=10.606 E(NCS )=0.000 E(NOE )=62.451 | | 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)=15.048 E(kin)=22.378 temperature=1.902 | | Etotal =25.895 grad(E)=0.175 E(BOND)=28.667 E(ANGL)=20.440 | | E(DIHE)=6.265 E(IMPR)=7.554 E(VDW )=36.930 E(ELEC)=36.512 | | E(HARM)=0.000 E(CDIH)=2.634 E(NCS )=0.000 E(NOE )=4.220 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-7164.616 E(kin)=3249.731 temperature=276.216 | | Etotal =-10414.347 grad(E)=25.752 E(BOND)=1234.019 E(ANGL)=968.976 | | E(DIHE)=2029.213 E(IMPR)=198.122 E(VDW )=628.774 E(ELEC)=-15544.482 | | E(HARM)=0.000 E(CDIH)=9.716 E(NCS )=0.000 E(NOE )=61.315 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=132.251 E(kin)=32.098 temperature=2.728 | | Etotal =116.422 grad(E)=0.343 E(BOND)=32.582 E(ANGL)=29.951 | | E(DIHE)=6.990 E(IMPR)=11.794 E(VDW )=36.872 E(ELEC)=104.027 | | E(HARM)=0.000 E(CDIH)=2.830 E(NCS )=0.000 E(NOE )=5.853 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 10.43382 -13.49376 -16.85971 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 3947 SELRPN: 695 atoms have been selected out of 3947 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 3947 SELRPN: 695 atoms have been selected out of 3947 SELRPN: 695 atoms have been selected out of 3947 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 3947 atoms have been selected out of 3947 SELRPN: 3947 atoms have been selected out of 3947 SELRPN: 3947 atoms have been selected out of 3947 SELRPN: 3947 atoms have been selected out of 3947 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 3947 SELRPN: 7 atoms have been selected out of 3947 SELRPN: 7 atoms have been selected out of 3947 SELRPN: 7 atoms have been selected out of 3947 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 3947 SELRPN: 8 atoms have been selected out of 3947 SELRPN: 8 atoms have been selected out of 3947 SELRPN: 8 atoms have been selected out of 3947 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 3947 SELRPN: 10 atoms have been selected out of 3947 SELRPN: 10 atoms have been selected out of 3947 SELRPN: 10 atoms have been selected out of 3947 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 3947 SELRPN: 3 atoms have been selected out of 3947 SELRPN: 3 atoms have been selected out of 3947 SELRPN: 3 atoms have been selected out of 3947 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 81 atoms have been selected out of 3947 SELRPN: 90 atoms have been selected out of 3947 SELRPN: 90 atoms have been selected out of 3947 SELRPN: 81 atoms have been selected out of 3947 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 89 atoms have been selected out of 3947 SELRPN: 90 atoms have been selected out of 3947 SELRPN: 90 atoms have been selected out of 3947 SELRPN: 90 atoms have been selected out of 3947 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 87 atoms have been selected out of 3947 SELRPN: 90 atoms have been selected out of 3947 SELRPN: 90 atoms have been selected out of 3947 SELRPN: 90 atoms have been selected out of 3947 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 90 atoms have been selected out of 3947 SELRPN: 90 atoms have been selected out of 3947 SELRPN: 90 atoms have been selected out of 3947 SELRPN: 90 atoms have been selected out of 3947 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 21 atoms have been selected out of 3947 SELRPN: 90 atoms have been selected out of 3947 SELRPN: 90 atoms have been selected out of 3947 SELRPN: 90 atoms have been selected out of 3947 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 3947 atoms have been selected out of 3947 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 3947 atoms have been selected out of 3947 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 3947 atoms have been selected out of 3947 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= 11841 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 10.43382 -13.49376 -16.85971 velocity [A/ps] : 0.02414 -0.04206 -0.00281 ang. mom. [amu A/ps] : 11325.23051 -34150.33153 -4913.70285 kin. ener. [Kcal/mol] : 0.55658 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 10.43382 -13.49376 -16.85971 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)=-7432.653 E(kin)=2956.655 temperature=251.306 | | Etotal =-10389.308 grad(E)=25.815 E(BOND)=1197.904 E(ANGL)=1005.705 | | E(DIHE)=2032.507 E(IMPR)=260.476 E(VDW )=694.908 E(ELEC)=-15652.030 | | E(HARM)=0.000 E(CDIH)=10.977 E(NCS )=0.000 E(NOE )=60.246 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 502635 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 502800 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 503133 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-7809.851 E(kin)=2984.848 temperature=253.702 | | Etotal =-10794.699 grad(E)=24.811 E(BOND)=1111.192 E(ANGL)=935.518 | | E(DIHE)=2039.975 E(IMPR)=183.456 E(VDW )=692.522 E(ELEC)=-15821.907 | | E(HARM)=0.000 E(CDIH)=6.862 E(NCS )=0.000 E(NOE )=57.683 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7684.512 E(kin)=2988.032 temperature=253.973 | | Etotal =-10672.544 grad(E)=24.951 E(BOND)=1161.109 E(ANGL)=937.635 | | E(DIHE)=2035.678 E(IMPR)=194.129 E(VDW )=670.121 E(ELEC)=-15742.391 | | E(HARM)=0.000 E(CDIH)=9.596 E(NCS )=0.000 E(NOE )=61.578 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=117.196 E(kin)=37.814 temperature=3.214 | | Etotal =94.375 grad(E)=0.276 E(BOND)=27.205 E(ANGL)=29.691 | | E(DIHE)=5.052 E(IMPR)=17.392 E(VDW )=19.691 E(ELEC)=50.857 | | E(HARM)=0.000 E(CDIH)=2.468 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 503814 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 504254 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 504929 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-7947.915 E(kin)=2915.116 temperature=247.775 | | Etotal =-10863.031 grad(E)=24.621 E(BOND)=1139.674 E(ANGL)=919.110 | | E(DIHE)=2038.505 E(IMPR)=175.802 E(VDW )=710.652 E(ELEC)=-15910.504 | | E(HARM)=0.000 E(CDIH)=7.439 E(NCS )=0.000 E(NOE )=56.290 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7890.535 E(kin)=2956.435 temperature=251.287 | | Etotal =-10846.970 grad(E)=24.538 E(BOND)=1143.433 E(ANGL)=905.617 | | E(DIHE)=2040.876 E(IMPR)=183.365 E(VDW )=683.270 E(ELEC)=-15874.308 | | E(HARM)=0.000 E(CDIH)=9.999 E(NCS )=0.000 E(NOE )=60.779 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=37.503 E(kin)=26.731 temperature=2.272 | | Etotal =40.494 grad(E)=0.205 E(BOND)=20.790 E(ANGL)=21.618 | | E(DIHE)=3.668 E(IMPR)=6.412 E(VDW )=23.203 E(ELEC)=22.012 | | E(HARM)=0.000 E(CDIH)=3.149 E(NCS )=0.000 E(NOE )=5.272 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-7787.523 E(kin)=2972.234 temperature=252.630 | | Etotal =-10759.757 grad(E)=24.744 E(BOND)=1152.271 E(ANGL)=921.626 | | E(DIHE)=2038.277 E(IMPR)=188.747 E(VDW )=676.696 E(ELEC)=-15808.349 | | E(HARM)=0.000 E(CDIH)=9.798 E(NCS )=0.000 E(NOE )=61.178 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=134.841 E(kin)=36.357 temperature=3.090 | | Etotal =113.487 grad(E)=0.319 E(BOND)=25.774 E(ANGL)=30.508 | | E(DIHE)=5.123 E(IMPR)=14.169 E(VDW )=22.501 E(ELEC)=76.720 | | E(HARM)=0.000 E(CDIH)=2.837 E(NCS )=0.000 E(NOE )=4.661 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 505498 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 506395 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-8018.448 E(kin)=2983.980 temperature=253.628 | | Etotal =-11002.427 grad(E)=24.388 E(BOND)=1137.967 E(ANGL)=875.952 | | E(DIHE)=2042.109 E(IMPR)=191.157 E(VDW )=762.023 E(ELEC)=-16077.980 | | E(HARM)=0.000 E(CDIH)=9.549 E(NCS )=0.000 E(NOE )=56.796 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7962.411 E(kin)=2951.939 temperature=250.905 | | Etotal =-10914.350 grad(E)=24.384 E(BOND)=1138.931 E(ANGL)=893.152 | | E(DIHE)=2039.899 E(IMPR)=179.063 E(VDW )=754.045 E(ELEC)=-15985.577 | | E(HARM)=0.000 E(CDIH)=9.916 E(NCS )=0.000 E(NOE )=56.221 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=22.621 E(kin)=23.286 temperature=1.979 | | Etotal =37.742 grad(E)=0.158 E(BOND)=21.859 E(ANGL)=18.883 | | E(DIHE)=6.933 E(IMPR)=11.216 E(VDW )=20.989 E(ELEC)=61.900 | | E(HARM)=0.000 E(CDIH)=2.770 E(NCS )=0.000 E(NOE )=7.743 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-7845.819 E(kin)=2965.469 temperature=252.055 | | Etotal =-10811.288 grad(E)=24.624 E(BOND)=1147.825 E(ANGL)=912.134 | | E(DIHE)=2038.818 E(IMPR)=185.519 E(VDW )=702.479 E(ELEC)=-15867.425 | | E(HARM)=0.000 E(CDIH)=9.837 E(NCS )=0.000 E(NOE )=59.526 | | 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 150 steps ----------------------- | E(kin)+E(total)=138.162 E(kin)=33.963 temperature=2.887 | | Etotal =119.883 grad(E)=0.324 E(BOND)=25.331 E(ANGL)=30.323 | | E(DIHE)=5.840 E(IMPR)=14.022 E(VDW )=42.590 E(ELEC)=110.368 | | E(HARM)=0.000 E(CDIH)=2.815 E(NCS )=0.000 E(NOE )=6.319 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 506885 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 507425 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 507739 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-8048.392 E(kin)=2895.118 temperature=246.075 | | Etotal =-10943.510 grad(E)=24.676 E(BOND)=1154.241 E(ANGL)=921.191 | | E(DIHE)=2046.240 E(IMPR)=179.686 E(VDW )=759.484 E(ELEC)=-16066.148 | | E(HARM)=0.000 E(CDIH)=8.441 E(NCS )=0.000 E(NOE )=53.354 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8048.434 E(kin)=2943.057 temperature=250.150 | | Etotal =-10991.491 grad(E)=24.226 E(BOND)=1133.733 E(ANGL)=886.651 | | E(DIHE)=2042.392 E(IMPR)=179.870 E(VDW )=767.788 E(ELEC)=-16070.801 | | E(HARM)=0.000 E(CDIH)=10.430 E(NCS )=0.000 E(NOE )=58.445 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=18.707 E(kin)=29.460 temperature=2.504 | | Etotal =32.045 grad(E)=0.248 E(BOND)=19.625 E(ANGL)=19.537 | | E(DIHE)=8.197 E(IMPR)=6.849 E(VDW )=11.495 E(ELEC)=35.315 | | E(HARM)=0.000 E(CDIH)=2.212 E(NCS )=0.000 E(NOE )=2.852 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-7896.473 E(kin)=2959.866 temperature=251.579 | | Etotal =-10856.339 grad(E)=24.525 E(BOND)=1144.302 E(ANGL)=905.764 | | E(DIHE)=2039.711 E(IMPR)=184.107 E(VDW )=718.806 E(ELEC)=-15918.269 | | E(HARM)=0.000 E(CDIH)=9.985 E(NCS )=0.000 E(NOE )=59.256 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=148.666 E(kin)=34.296 temperature=2.915 | | Etotal =130.860 grad(E)=0.352 E(BOND)=24.795 E(ANGL)=30.113 | | E(DIHE)=6.691 E(IMPR)=12.852 E(VDW )=46.832 E(ELEC)=131.160 | | E(HARM)=0.000 E(CDIH)=2.689 E(NCS )=0.000 E(NOE )=5.675 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 10.43382 -13.49376 -16.85971 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 3947 SELRPN: 695 atoms have been selected out of 3947 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 3947 SELRPN: 695 atoms have been selected out of 3947 SELRPN: 695 atoms have been selected out of 3947 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 3947 atoms have been selected out of 3947 SELRPN: 3947 atoms have been selected out of 3947 SELRPN: 3947 atoms have been selected out of 3947 SELRPN: 3947 atoms have been selected out of 3947 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 3947 SELRPN: 7 atoms have been selected out of 3947 SELRPN: 7 atoms have been selected out of 3947 SELRPN: 7 atoms have been selected out of 3947 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 3947 SELRPN: 8 atoms have been selected out of 3947 SELRPN: 8 atoms have been selected out of 3947 SELRPN: 8 atoms have been selected out of 3947 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 3947 SELRPN: 10 atoms have been selected out of 3947 SELRPN: 10 atoms have been selected out of 3947 SELRPN: 10 atoms have been selected out of 3947 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 3947 SELRPN: 3 atoms have been selected out of 3947 SELRPN: 3 atoms have been selected out of 3947 SELRPN: 3 atoms have been selected out of 3947 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 81 atoms have been selected out of 3947 SELRPN: 90 atoms have been selected out of 3947 SELRPN: 90 atoms have been selected out of 3947 SELRPN: 81 atoms have been selected out of 3947 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 89 atoms have been selected out of 3947 SELRPN: 90 atoms have been selected out of 3947 SELRPN: 90 atoms have been selected out of 3947 SELRPN: 90 atoms have been selected out of 3947 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 87 atoms have been selected out of 3947 SELRPN: 90 atoms have been selected out of 3947 SELRPN: 90 atoms have been selected out of 3947 SELRPN: 90 atoms have been selected out of 3947 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 90 atoms have been selected out of 3947 SELRPN: 90 atoms have been selected out of 3947 SELRPN: 90 atoms have been selected out of 3947 SELRPN: 90 atoms have been selected out of 3947 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 21 atoms have been selected out of 3947 SELRPN: 90 atoms have been selected out of 3947 SELRPN: 90 atoms have been selected out of 3947 SELRPN: 90 atoms have been selected out of 3947 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 3947 atoms have been selected out of 3947 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 3947 atoms have been selected out of 3947 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 3947 atoms have been selected out of 3947 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= 11841 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 10.43382 -13.49376 -16.85971 velocity [A/ps] : -0.02964 0.01697 -0.00037 ang. mom. [amu A/ps] : 48328.17488 38177.26911 85483.86475 kin. ener. [Kcal/mol] : 0.27518 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 10.43382 -13.49376 -16.85971 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)=-8173.504 E(kin)=2698.876 temperature=229.396 | | Etotal =-10872.380 grad(E)=25.117 E(BOND)=1135.709 E(ANGL)=953.856 | | E(DIHE)=2046.240 E(IMPR)=236.685 E(VDW )=759.484 E(ELEC)=-16066.148 | | E(HARM)=0.000 E(CDIH)=8.441 E(NCS )=0.000 E(NOE )=53.354 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 508144 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 508248 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 508254 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-8549.288 E(kin)=2642.583 temperature=224.611 | | Etotal =-11191.871 grad(E)=24.092 E(BOND)=1094.617 E(ANGL)=858.519 | | E(DIHE)=2034.300 E(IMPR)=177.534 E(VDW )=847.441 E(ELEC)=-16272.784 | | E(HARM)=0.000 E(CDIH)=10.000 E(NCS )=0.000 E(NOE )=58.501 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8432.380 E(kin)=2692.099 temperature=228.819 | | Etotal =-11124.478 grad(E)=24.047 E(BOND)=1107.712 E(ANGL)=876.804 | | E(DIHE)=2036.357 E(IMPR)=186.193 E(VDW )=797.426 E(ELEC)=-16199.597 | | E(HARM)=0.000 E(CDIH)=11.308 E(NCS )=0.000 E(NOE )=59.319 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=109.708 E(kin)=37.220 temperature=3.164 | | Etotal =83.237 grad(E)=0.371 E(BOND)=19.904 E(ANGL)=21.877 | | E(DIHE)=8.483 E(IMPR)=12.703 E(VDW )=21.669 E(ELEC)=65.251 | | E(HARM)=0.000 E(CDIH)=4.277 E(NCS )=0.000 E(NOE )=4.998 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 508337 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 508128 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 508003 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-8679.557 E(kin)=2679.148 temperature=227.719 | | Etotal =-11358.704 grad(E)=23.565 E(BOND)=1080.762 E(ANGL)=812.131 | | E(DIHE)=2041.040 E(IMPR)=173.768 E(VDW )=782.349 E(ELEC)=-16313.466 | | E(HARM)=0.000 E(CDIH)=10.473 E(NCS )=0.000 E(NOE )=54.239 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8618.328 E(kin)=2663.693 temperature=226.405 | | Etotal =-11282.021 grad(E)=23.652 E(BOND)=1086.891 E(ANGL)=831.273 | | E(DIHE)=2035.858 E(IMPR)=175.435 E(VDW )=796.710 E(ELEC)=-16274.896 | | E(HARM)=0.000 E(CDIH)=11.157 E(NCS )=0.000 E(NOE )=55.549 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=40.342 E(kin)=17.288 temperature=1.469 | | Etotal =43.353 grad(E)=0.236 E(BOND)=13.967 E(ANGL)=19.997 | | E(DIHE)=7.840 E(IMPR)=10.046 E(VDW )=25.293 E(ELEC)=29.787 | | E(HARM)=0.000 E(CDIH)=1.867 E(NCS )=0.000 E(NOE )=3.336 | | 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)=-8525.354 E(kin)=2677.896 temperature=227.612 | | Etotal =-11203.250 grad(E)=23.849 E(BOND)=1097.301 E(ANGL)=854.039 | | E(DIHE)=2036.108 E(IMPR)=180.814 E(VDW )=797.068 E(ELEC)=-16237.247 | | E(HARM)=0.000 E(CDIH)=11.233 E(NCS )=0.000 E(NOE )=57.434 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=124.402 E(kin)=32.308 temperature=2.746 | | Etotal =102.999 grad(E)=0.368 E(BOND)=20.100 E(ANGL)=30.944 | | E(DIHE)=8.172 E(IMPR)=12.652 E(VDW )=23.553 E(ELEC)=63.166 | | E(HARM)=0.000 E(CDIH)=3.301 E(NCS )=0.000 E(NOE )=4.649 | | 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 508225 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 508463 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-8661.160 E(kin)=2656.898 temperature=225.828 | | Etotal =-11318.058 grad(E)=23.435 E(BOND)=1068.019 E(ANGL)=828.663 | | E(DIHE)=2039.540 E(IMPR)=176.719 E(VDW )=754.321 E(ELEC)=-16251.436 | | E(HARM)=0.000 E(CDIH)=10.042 E(NCS )=0.000 E(NOE )=56.075 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8687.549 E(kin)=2643.919 temperature=224.724 | | Etotal =-11331.469 grad(E)=23.514 E(BOND)=1074.788 E(ANGL)=834.846 | | E(DIHE)=2041.304 E(IMPR)=177.420 E(VDW )=776.630 E(ELEC)=-16308.401 | | E(HARM)=0.000 E(CDIH)=10.564 E(NCS )=0.000 E(NOE )=61.383 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=17.438 E(kin)=20.372 temperature=1.732 | | Etotal =26.747 grad(E)=0.167 E(BOND)=17.092 E(ANGL)=11.973 | | E(DIHE)=6.028 E(IMPR)=10.231 E(VDW )=12.740 E(ELEC)=24.715 | | E(HARM)=0.000 E(CDIH)=2.729 E(NCS )=0.000 E(NOE )=5.867 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-8579.419 E(kin)=2666.570 temperature=226.650 | | Etotal =-11245.989 grad(E)=23.738 E(BOND)=1089.797 E(ANGL)=847.641 | | E(DIHE)=2037.840 E(IMPR)=179.682 E(VDW )=790.255 E(ELEC)=-16260.965 | | E(HARM)=0.000 E(CDIH)=11.010 E(NCS )=0.000 E(NOE )=58.750 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=127.533 E(kin)=33.026 temperature=2.807 | | Etotal =104.711 grad(E)=0.353 E(BOND)=21.894 E(ANGL)=27.712 | | E(DIHE)=7.914 E(IMPR)=12.007 E(VDW )=22.733 E(ELEC)=63.156 | | E(HARM)=0.000 E(CDIH)=3.138 E(NCS )=0.000 E(NOE )=5.417 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 508879 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 509484 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 509926 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-8771.430 E(kin)=2639.678 temperature=224.364 | | Etotal =-11411.108 grad(E)=23.489 E(BOND)=1067.951 E(ANGL)=828.636 | | E(DIHE)=2024.258 E(IMPR)=172.475 E(VDW )=847.470 E(ELEC)=-16419.658 | | E(HARM)=0.000 E(CDIH)=10.624 E(NCS )=0.000 E(NOE )=57.136 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8716.696 E(kin)=2660.725 temperature=226.153 | | Etotal =-11377.421 grad(E)=23.454 E(BOND)=1084.182 E(ANGL)=822.990 | | E(DIHE)=2031.760 E(IMPR)=167.997 E(VDW )=825.797 E(ELEC)=-16380.388 | | E(HARM)=0.000 E(CDIH)=10.579 E(NCS )=0.000 E(NOE )=59.663 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=28.456 E(kin)=16.463 temperature=1.399 | | Etotal =31.190 grad(E)=0.171 E(BOND)=16.037 E(ANGL)=10.069 | | E(DIHE)=7.056 E(IMPR)=7.804 E(VDW )=42.748 E(ELEC)=59.564 | | E(HARM)=0.000 E(CDIH)=2.945 E(NCS )=0.000 E(NOE )=3.909 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-8613.738 E(kin)=2665.109 temperature=226.525 | | Etotal =-11278.847 grad(E)=23.667 E(BOND)=1088.393 E(ANGL)=841.478 | | E(DIHE)=2036.320 E(IMPR)=176.761 E(VDW )=799.141 E(ELEC)=-16290.821 | | E(HARM)=0.000 E(CDIH)=10.902 E(NCS )=0.000 E(NOE )=58.978 | | 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 200 steps ----------------------- | E(kin)+E(total)=126.232 E(kin)=29.870 temperature=2.539 | | Etotal =108.192 grad(E)=0.340 E(BOND)=20.730 E(ANGL)=26.745 | | E(DIHE)=8.146 E(IMPR)=12.205 E(VDW )=32.883 E(ELEC)=80.948 | | E(HARM)=0.000 E(CDIH)=3.096 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 10.43382 -13.49376 -16.85971 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 3947 SELRPN: 695 atoms have been selected out of 3947 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 3947 SELRPN: 695 atoms have been selected out of 3947 SELRPN: 695 atoms have been selected out of 3947 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 3947 atoms have been selected out of 3947 SELRPN: 3947 atoms have been selected out of 3947 SELRPN: 3947 atoms have been selected out of 3947 SELRPN: 3947 atoms have been selected out of 3947 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 3947 SELRPN: 7 atoms have been selected out of 3947 SELRPN: 7 atoms have been selected out of 3947 SELRPN: 7 atoms have been selected out of 3947 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 3947 SELRPN: 8 atoms have been selected out of 3947 SELRPN: 8 atoms have been selected out of 3947 SELRPN: 8 atoms have been selected out of 3947 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 3947 SELRPN: 10 atoms have been selected out of 3947 SELRPN: 10 atoms have been selected out of 3947 SELRPN: 10 atoms have been selected out of 3947 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 3947 SELRPN: 3 atoms have been selected out of 3947 SELRPN: 3 atoms have been selected out of 3947 SELRPN: 3 atoms have been selected out of 3947 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 81 atoms have been selected out of 3947 SELRPN: 90 atoms have been selected out of 3947 SELRPN: 90 atoms have been selected out of 3947 SELRPN: 81 atoms have been selected out of 3947 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 89 atoms have been selected out of 3947 SELRPN: 90 atoms have been selected out of 3947 SELRPN: 90 atoms have been selected out of 3947 SELRPN: 90 atoms have been selected out of 3947 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 87 atoms have been selected out of 3947 SELRPN: 90 atoms have been selected out of 3947 SELRPN: 90 atoms have been selected out of 3947 SELRPN: 90 atoms have been selected out of 3947 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 90 atoms have been selected out of 3947 SELRPN: 90 atoms have been selected out of 3947 SELRPN: 90 atoms have been selected out of 3947 SELRPN: 90 atoms have been selected out of 3947 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 21 atoms have been selected out of 3947 SELRPN: 90 atoms have been selected out of 3947 SELRPN: 90 atoms have been selected out of 3947 SELRPN: 90 atoms have been selected out of 3947 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 3947 atoms have been selected out of 3947 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 3947 atoms have been selected out of 3947 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 3947 atoms have been selected out of 3947 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= 11841 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 10.43382 -13.49376 -16.85971 velocity [A/ps] : -0.01063 -0.00364 0.01239 ang. mom. [amu A/ps] : 61319.43047 -60034.38193 39496.74286 kin. ener. [Kcal/mol] : 0.06599 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 10.43382 -13.49376 -16.85971 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)=-9047.467 E(kin)=2337.807 temperature=198.706 | | Etotal =-11385.274 grad(E)=23.632 E(BOND)=1050.094 E(ANGL)=859.017 | | E(DIHE)=2024.258 E(IMPR)=185.785 E(VDW )=847.470 E(ELEC)=-16419.658 | | E(HARM)=0.000 E(CDIH)=10.624 E(NCS )=0.000 E(NOE )=57.136 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 509813 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 509742 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-9305.238 E(kin)=2325.352 temperature=197.647 | | Etotal =-11630.589 grad(E)=22.914 E(BOND)=1048.418 E(ANGL)=787.792 | | E(DIHE)=2029.548 E(IMPR)=156.141 E(VDW )=788.360 E(ELEC)=-16505.033 | | E(HARM)=0.000 E(CDIH)=10.732 E(NCS )=0.000 E(NOE )=53.451 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9208.728 E(kin)=2384.083 temperature=202.639 | | Etotal =-11592.811 grad(E)=22.749 E(BOND)=1050.334 E(ANGL)=765.673 | | E(DIHE)=2029.203 E(IMPR)=167.252 E(VDW )=807.315 E(ELEC)=-16480.581 | | E(HARM)=0.000 E(CDIH)=9.457 E(NCS )=0.000 E(NOE )=58.535 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=84.176 E(kin)=22.233 temperature=1.890 | | Etotal =71.978 grad(E)=0.284 E(BOND)=18.321 E(ANGL)=19.954 | | E(DIHE)=4.544 E(IMPR)=7.593 E(VDW )=17.942 E(ELEC)=25.834 | | E(HARM)=0.000 E(CDIH)=2.032 E(NCS )=0.000 E(NOE )=2.676 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 509780 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 509798 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 509872 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-9364.703 E(kin)=2338.165 temperature=198.736 | | Etotal =-11702.868 grad(E)=22.743 E(BOND)=1080.758 E(ANGL)=735.972 | | E(DIHE)=2049.272 E(IMPR)=153.475 E(VDW )=883.085 E(ELEC)=-16666.078 | | E(HARM)=0.000 E(CDIH)=7.765 E(NCS )=0.000 E(NOE )=52.884 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9332.654 E(kin)=2360.759 temperature=200.657 | | Etotal =-11693.413 grad(E)=22.472 E(BOND)=1037.245 E(ANGL)=755.032 | | E(DIHE)=2041.365 E(IMPR)=161.463 E(VDW )=846.200 E(ELEC)=-16601.918 | | E(HARM)=0.000 E(CDIH)=10.556 E(NCS )=0.000 E(NOE )=56.645 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=22.821 E(kin)=14.881 temperature=1.265 | | Etotal =26.737 grad(E)=0.159 E(BOND)=16.355 E(ANGL)=14.575 | | E(DIHE)=8.013 E(IMPR)=7.752 E(VDW )=28.845 E(ELEC)=57.220 | | E(HARM)=0.000 E(CDIH)=2.324 E(NCS )=0.000 E(NOE )=5.575 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-9270.691 E(kin)=2372.421 temperature=201.648 | | Etotal =-11643.112 grad(E)=22.611 E(BOND)=1043.790 E(ANGL)=760.352 | | E(DIHE)=2035.284 E(IMPR)=164.357 E(VDW )=826.757 E(ELEC)=-16541.250 | | E(HARM)=0.000 E(CDIH)=10.006 E(NCS )=0.000 E(NOE )=57.590 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=87.422 E(kin)=22.224 temperature=1.889 | | Etotal =74.014 grad(E)=0.269 E(BOND)=18.558 E(ANGL)=18.265 | | E(DIHE)=8.911 E(IMPR)=8.201 E(VDW )=30.903 E(ELEC)=75.177 | | E(HARM)=0.000 E(CDIH)=2.251 E(NCS )=0.000 E(NOE )=4.473 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 510106 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 510530 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 510769 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-9410.691 E(kin)=2367.027 temperature=201.189 | | Etotal =-11777.718 grad(E)=22.297 E(BOND)=1036.833 E(ANGL)=751.266 | | E(DIHE)=2048.135 E(IMPR)=156.864 E(VDW )=899.200 E(ELEC)=-16728.694 | | E(HARM)=0.000 E(CDIH)=5.698 E(NCS )=0.000 E(NOE )=52.980 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9383.445 E(kin)=2359.373 temperature=200.539 | | Etotal =-11742.818 grad(E)=22.312 E(BOND)=1037.655 E(ANGL)=740.738 | | E(DIHE)=2045.153 E(IMPR)=157.798 E(VDW )=892.751 E(ELEC)=-16679.421 | | E(HARM)=0.000 E(CDIH)=9.511 E(NCS )=0.000 E(NOE )=52.997 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=13.225 E(kin)=18.879 temperature=1.605 | | Etotal =25.019 grad(E)=0.322 E(BOND)=20.390 E(ANGL)=16.659 | | E(DIHE)=3.957 E(IMPR)=6.767 E(VDW )=9.844 E(ELEC)=24.470 | | E(HARM)=0.000 E(CDIH)=3.004 E(NCS )=0.000 E(NOE )=3.004 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-9308.276 E(kin)=2368.072 temperature=201.278 | | Etotal =-11676.347 grad(E)=22.511 E(BOND)=1041.745 E(ANGL)=753.814 | | E(DIHE)=2038.574 E(IMPR)=162.171 E(VDW )=848.755 E(ELEC)=-16587.307 | | E(HARM)=0.000 E(CDIH)=9.841 E(NCS )=0.000 E(NOE )=56.059 | | 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 150 steps ----------------------- | E(kin)+E(total)=89.323 E(kin)=22.043 temperature=1.874 | | Etotal =77.909 grad(E)=0.320 E(BOND)=19.405 E(ANGL)=20.010 | | E(DIHE)=8.933 E(IMPR)=8.346 E(VDW )=40.457 E(ELEC)=90.608 | | E(HARM)=0.000 E(CDIH)=2.538 E(NCS )=0.000 E(NOE )=4.587 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 511212 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 511593 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 511993 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-9451.694 E(kin)=2369.558 temperature=201.405 | | Etotal =-11821.252 grad(E)=21.935 E(BOND)=1018.732 E(ANGL)=714.695 | | E(DIHE)=2051.039 E(IMPR)=156.483 E(VDW )=924.451 E(ELEC)=-16748.883 | | E(HARM)=0.000 E(CDIH)=8.563 E(NCS )=0.000 E(NOE )=53.669 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9429.638 E(kin)=2357.762 temperature=200.402 | | Etotal =-11787.400 grad(E)=22.209 E(BOND)=1032.527 E(ANGL)=740.798 | | E(DIHE)=2044.248 E(IMPR)=155.101 E(VDW )=917.057 E(ELEC)=-16740.620 | | E(HARM)=0.000 E(CDIH)=7.727 E(NCS )=0.000 E(NOE )=55.762 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=12.085 E(kin)=21.231 temperature=1.805 | | Etotal =25.340 grad(E)=0.343 E(BOND)=16.773 E(ANGL)=20.540 | | E(DIHE)=7.181 E(IMPR)=8.301 E(VDW )=20.140 E(ELEC)=18.846 | | E(HARM)=0.000 E(CDIH)=2.536 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 200 steps ----------------------------- | E(kin)+E(total)=-9338.616 E(kin)=2365.494 temperature=201.059 | | Etotal =-11704.111 grad(E)=22.435 E(BOND)=1039.440 E(ANGL)=750.560 | | E(DIHE)=2039.992 E(IMPR)=160.404 E(VDW )=865.831 E(ELEC)=-16625.635 | | E(HARM)=0.000 E(CDIH)=9.313 E(NCS )=0.000 E(NOE )=55.985 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=93.713 E(kin)=22.294 temperature=1.895 | | Etotal =83.817 grad(E)=0.351 E(BOND)=19.201 E(ANGL)=20.917 | | E(DIHE)=8.876 E(IMPR)=8.880 E(VDW )=46.944 E(ELEC)=103.215 | | E(HARM)=0.000 E(CDIH)=2.698 E(NCS )=0.000 E(NOE )=4.494 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 10.43382 -13.49376 -16.85971 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 3947 SELRPN: 695 atoms have been selected out of 3947 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 3947 SELRPN: 695 atoms have been selected out of 3947 SELRPN: 695 atoms have been selected out of 3947 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 3947 atoms have been selected out of 3947 SELRPN: 3947 atoms have been selected out of 3947 SELRPN: 3947 atoms have been selected out of 3947 SELRPN: 3947 atoms have been selected out of 3947 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 3947 SELRPN: 7 atoms have been selected out of 3947 SELRPN: 7 atoms have been selected out of 3947 SELRPN: 7 atoms have been selected out of 3947 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 3947 SELRPN: 8 atoms have been selected out of 3947 SELRPN: 8 atoms have been selected out of 3947 SELRPN: 8 atoms have been selected out of 3947 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 3947 SELRPN: 10 atoms have been selected out of 3947 SELRPN: 10 atoms have been selected out of 3947 SELRPN: 10 atoms have been selected out of 3947 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 3947 SELRPN: 3 atoms have been selected out of 3947 SELRPN: 3 atoms have been selected out of 3947 SELRPN: 3 atoms have been selected out of 3947 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 81 atoms have been selected out of 3947 SELRPN: 90 atoms have been selected out of 3947 SELRPN: 90 atoms have been selected out of 3947 SELRPN: 81 atoms have been selected out of 3947 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 89 atoms have been selected out of 3947 SELRPN: 90 atoms have been selected out of 3947 SELRPN: 90 atoms have been selected out of 3947 SELRPN: 90 atoms have been selected out of 3947 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 87 atoms have been selected out of 3947 SELRPN: 90 atoms have been selected out of 3947 SELRPN: 90 atoms have been selected out of 3947 SELRPN: 90 atoms have been selected out of 3947 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 90 atoms have been selected out of 3947 SELRPN: 90 atoms have been selected out of 3947 SELRPN: 90 atoms have been selected out of 3947 SELRPN: 90 atoms have been selected out of 3947 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 21 atoms have been selected out of 3947 SELRPN: 90 atoms have been selected out of 3947 SELRPN: 90 atoms have been selected out of 3947 SELRPN: 90 atoms have been selected out of 3947 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 3947 atoms have been selected out of 3947 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 3947 atoms have been selected out of 3947 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 3947 atoms have been selected out of 3947 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= 11841 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 10.43382 -13.49376 -16.85971 velocity [A/ps] : 0.03914 0.03965 0.00314 ang. mom. [amu A/ps] : 86357.11355 -27518.74515 87521.76312 kin. ener. [Kcal/mol] : 0.73436 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 10.43382 -13.49376 -16.85971 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)=-9743.814 E(kin)=2060.508 temperature=175.136 | | Etotal =-11804.322 grad(E)=22.007 E(BOND)=1003.751 E(ANGL)=740.307 | | E(DIHE)=2051.039 E(IMPR)=162.782 E(VDW )=924.451 E(ELEC)=-16748.883 | | E(HARM)=0.000 E(CDIH)=8.563 E(NCS )=0.000 E(NOE )=53.669 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 512285 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 512856 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-10012.294 E(kin)=2081.123 temperature=176.889 | | Etotal =-12093.417 grad(E)=21.214 E(BOND)=979.713 E(ANGL)=670.306 | | E(DIHE)=2039.922 E(IMPR)=146.576 E(VDW )=928.135 E(ELEC)=-16923.048 | | E(HARM)=0.000 E(CDIH)=8.293 E(NCS )=0.000 E(NOE )=56.687 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9906.076 E(kin)=2092.433 temperature=177.850 | | Etotal =-11998.510 grad(E)=21.396 E(BOND)=980.111 E(ANGL)=675.662 | | E(DIHE)=2045.301 E(IMPR)=150.014 E(VDW )=912.089 E(ELEC)=-16825.593 | | E(HARM)=0.000 E(CDIH)=8.597 E(NCS )=0.000 E(NOE )=55.308 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=80.676 E(kin)=19.699 temperature=1.674 | | Etotal =70.008 grad(E)=0.265 E(BOND)=22.148 E(ANGL)=16.811 | | E(DIHE)=3.290 E(IMPR)=8.593 E(VDW )=9.724 E(ELEC)=56.062 | | E(HARM)=0.000 E(CDIH)=2.030 E(NCS )=0.000 E(NOE )=2.432 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 513531 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 514100 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 514471 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-10086.022 E(kin)=2055.171 temperature=174.683 | | Etotal =-12141.193 grad(E)=20.845 E(BOND)=985.524 E(ANGL)=655.381 | | E(DIHE)=2051.429 E(IMPR)=149.083 E(VDW )=973.908 E(ELEC)=-17018.637 | | E(HARM)=0.000 E(CDIH)=8.551 E(NCS )=0.000 E(NOE )=53.568 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10052.554 E(kin)=2066.764 temperature=175.668 | | Etotal =-12119.318 grad(E)=21.030 E(BOND)=972.156 E(ANGL)=665.666 | | E(DIHE)=2044.138 E(IMPR)=143.742 E(VDW )=953.262 E(ELEC)=-16958.444 | | E(HARM)=0.000 E(CDIH)=8.849 E(NCS )=0.000 E(NOE )=51.313 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=22.094 E(kin)=12.207 temperature=1.038 | | Etotal =24.197 grad(E)=0.162 E(BOND)=21.387 E(ANGL)=13.394 | | E(DIHE)=4.005 E(IMPR)=6.310 E(VDW )=15.323 E(ELEC)=38.180 | | E(HARM)=0.000 E(CDIH)=1.719 E(NCS )=0.000 E(NOE )=5.185 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-9979.315 E(kin)=2079.599 temperature=176.759 | | Etotal =-12058.914 grad(E)=21.213 E(BOND)=976.134 E(ANGL)=670.664 | | E(DIHE)=2044.719 E(IMPR)=146.878 E(VDW )=932.676 E(ELEC)=-16892.019 | | E(HARM)=0.000 E(CDIH)=8.723 E(NCS )=0.000 E(NOE )=53.311 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=94.140 E(kin)=20.815 temperature=1.769 | | Etotal =79.950 grad(E)=0.286 E(BOND)=22.131 E(ANGL)=16.000 | | E(DIHE)=3.711 E(IMPR)=8.165 E(VDW )=24.259 E(ELEC)=81.931 | | E(HARM)=0.000 E(CDIH)=1.885 E(NCS )=0.000 E(NOE )=4.515 | | 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 515258 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 516048 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-10103.604 E(kin)=2074.006 temperature=176.284 | | Etotal =-12177.611 grad(E)=20.360 E(BOND)=961.531 E(ANGL)=642.228 | | E(DIHE)=2058.152 E(IMPR)=132.408 E(VDW )=900.981 E(ELEC)=-16926.196 | | E(HARM)=0.000 E(CDIH)=6.680 E(NCS )=0.000 E(NOE )=46.606 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10096.614 E(kin)=2061.094 temperature=175.186 | | Etotal =-12157.708 grad(E)=20.893 E(BOND)=963.710 E(ANGL)=650.310 | | E(DIHE)=2054.005 E(IMPR)=143.382 E(VDW )=958.174 E(ELEC)=-16991.424 | | E(HARM)=0.000 E(CDIH)=7.958 E(NCS )=0.000 E(NOE )=56.176 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=8.291 E(kin)=11.556 temperature=0.982 | | Etotal =13.346 grad(E)=0.193 E(BOND)=21.409 E(ANGL)=15.191 | | E(DIHE)=4.290 E(IMPR)=4.849 E(VDW )=25.336 E(ELEC)=31.303 | | E(HARM)=0.000 E(CDIH)=1.917 E(NCS )=0.000 E(NOE )=5.382 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-10018.415 E(kin)=2073.431 temperature=176.235 | | Etotal =-12091.845 grad(E)=21.106 E(BOND)=971.992 E(ANGL)=663.880 | | E(DIHE)=2047.815 E(IMPR)=145.713 E(VDW )=941.175 E(ELEC)=-16925.154 | | E(HARM)=0.000 E(CDIH)=8.468 E(NCS )=0.000 E(NOE )=54.266 | | 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 150 steps ----------------------- | E(kin)+E(total)=94.808 E(kin)=20.235 temperature=1.720 | | Etotal =80.558 grad(E)=0.300 E(BOND)=22.663 E(ANGL)=18.430 | | E(DIHE)=5.872 E(IMPR)=7.416 E(VDW )=27.400 E(ELEC)=83.652 | | E(HARM)=0.000 E(CDIH)=1.930 E(NCS )=0.000 E(NOE )=5.007 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 516875 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 517658 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-10098.445 E(kin)=2057.888 temperature=174.914 | | Etotal =-12156.332 grad(E)=20.856 E(BOND)=966.510 E(ANGL)=662.062 | | E(DIHE)=2038.618 E(IMPR)=140.310 E(VDW )=888.752 E(ELEC)=-16909.245 | | E(HARM)=0.000 E(CDIH)=7.469 E(NCS )=0.000 E(NOE )=49.191 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10091.419 E(kin)=2058.532 temperature=174.968 | | Etotal =-12149.951 grad(E)=20.874 E(BOND)=963.077 E(ANGL)=667.335 | | E(DIHE)=2051.484 E(IMPR)=137.802 E(VDW )=872.701 E(ELEC)=-16901.033 | | E(HARM)=0.000 E(CDIH)=7.854 E(NCS )=0.000 E(NOE )=50.829 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=5.770 E(kin)=13.648 temperature=1.160 | | Etotal =14.013 grad(E)=0.195 E(BOND)=16.819 E(ANGL)=10.449 | | E(DIHE)=6.812 E(IMPR)=5.702 E(VDW )=16.344 E(ELEC)=18.122 | | E(HARM)=0.000 E(CDIH)=1.964 E(NCS )=0.000 E(NOE )=2.613 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-10036.666 E(kin)=2069.706 temperature=175.918 | | Etotal =-12106.372 grad(E)=21.048 E(BOND)=969.764 E(ANGL)=664.743 | | E(DIHE)=2048.732 E(IMPR)=143.735 E(VDW )=924.057 E(ELEC)=-16919.124 | | E(HARM)=0.000 E(CDIH)=8.314 E(NCS )=0.000 E(NOE )=53.407 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=88.029 E(kin)=19.881 temperature=1.690 | | Etotal =74.494 grad(E)=0.295 E(BOND)=21.699 E(ANGL)=16.860 | | E(DIHE)=6.323 E(IMPR)=7.817 E(VDW )=38.846 E(ELEC)=73.752 | | E(HARM)=0.000 E(CDIH)=1.957 E(NCS )=0.000 E(NOE )=4.767 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 10.43382 -13.49376 -16.85971 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 3947 SELRPN: 695 atoms have been selected out of 3947 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 3947 SELRPN: 695 atoms have been selected out of 3947 SELRPN: 695 atoms have been selected out of 3947 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 3947 atoms have been selected out of 3947 SELRPN: 3947 atoms have been selected out of 3947 SELRPN: 3947 atoms have been selected out of 3947 SELRPN: 3947 atoms have been selected out of 3947 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 3947 SELRPN: 7 atoms have been selected out of 3947 SELRPN: 7 atoms have been selected out of 3947 SELRPN: 7 atoms have been selected out of 3947 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 3947 SELRPN: 8 atoms have been selected out of 3947 SELRPN: 8 atoms have been selected out of 3947 SELRPN: 8 atoms have been selected out of 3947 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 3947 SELRPN: 10 atoms have been selected out of 3947 SELRPN: 10 atoms have been selected out of 3947 SELRPN: 10 atoms have been selected out of 3947 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 3947 SELRPN: 3 atoms have been selected out of 3947 SELRPN: 3 atoms have been selected out of 3947 SELRPN: 3 atoms have been selected out of 3947 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 81 atoms have been selected out of 3947 SELRPN: 90 atoms have been selected out of 3947 SELRPN: 90 atoms have been selected out of 3947 SELRPN: 81 atoms have been selected out of 3947 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 89 atoms have been selected out of 3947 SELRPN: 90 atoms have been selected out of 3947 SELRPN: 90 atoms have been selected out of 3947 SELRPN: 90 atoms have been selected out of 3947 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 87 atoms have been selected out of 3947 SELRPN: 90 atoms have been selected out of 3947 SELRPN: 90 atoms have been selected out of 3947 SELRPN: 90 atoms have been selected out of 3947 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 90 atoms have been selected out of 3947 SELRPN: 90 atoms have been selected out of 3947 SELRPN: 90 atoms have been selected out of 3947 SELRPN: 90 atoms have been selected out of 3947 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 21 atoms have been selected out of 3947 SELRPN: 90 atoms have been selected out of 3947 SELRPN: 90 atoms have been selected out of 3947 SELRPN: 90 atoms have been selected out of 3947 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 3947 atoms have been selected out of 3947 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 3947 atoms have been selected out of 3947 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 3947 atoms have been selected out of 3947 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= 11841 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 10.43382 -13.49376 -16.85971 velocity [A/ps] : 0.01022 -0.03230 0.01371 ang. mom. [amu A/ps] : -23650.55948 -25453.41036 45862.92869 kin. ener. [Kcal/mol] : 0.31498 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 10.43382 -13.49376 -16.85971 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)=-10359.366 E(kin)=1772.961 temperature=150.696 | | Etotal =-12132.327 grad(E)=21.012 E(BOND)=958.421 E(ANGL)=687.976 | | E(DIHE)=2038.618 E(IMPR)=146.491 E(VDW )=888.752 E(ELEC)=-16909.245 | | E(HARM)=0.000 E(CDIH)=7.469 E(NCS )=0.000 E(NOE )=49.191 | | 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 518306 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 518432 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-10676.037 E(kin)=1790.400 temperature=152.178 | | Etotal =-12466.437 grad(E)=19.664 E(BOND)=898.631 E(ANGL)=600.824 | | E(DIHE)=2053.487 E(IMPR)=130.745 E(VDW )=909.829 E(ELEC)=-17117.506 | | E(HARM)=0.000 E(CDIH)=7.855 E(NCS )=0.000 E(NOE )=49.699 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10556.638 E(kin)=1803.756 temperature=153.313 | | Etotal =-12360.394 grad(E)=19.934 E(BOND)=913.858 E(ANGL)=621.422 | | E(DIHE)=2048.209 E(IMPR)=134.378 E(VDW )=874.163 E(ELEC)=-17011.453 | | E(HARM)=0.000 E(CDIH)=8.010 E(NCS )=0.000 E(NOE )=51.018 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=96.890 E(kin)=23.617 temperature=2.007 | | Etotal =82.825 grad(E)=0.391 E(BOND)=16.761 E(ANGL)=23.015 | | E(DIHE)=6.144 E(IMPR)=5.363 E(VDW )=20.128 E(ELEC)=73.358 | | E(HARM)=0.000 E(CDIH)=2.058 E(NCS )=0.000 E(NOE )=1.378 | | 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 518676 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 518894 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 519244 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-10751.207 E(kin)=1751.615 temperature=148.881 | | Etotal =-12502.822 grad(E)=19.776 E(BOND)=940.528 E(ANGL)=601.239 | | E(DIHE)=2043.034 E(IMPR)=130.003 E(VDW )=1056.133 E(ELEC)=-17326.915 | | E(HARM)=0.000 E(CDIH)=8.442 E(NCS )=0.000 E(NOE )=44.713 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10715.291 E(kin)=1773.142 temperature=150.711 | | Etotal =-12488.433 grad(E)=19.533 E(BOND)=894.537 E(ANGL)=600.444 | | E(DIHE)=2050.002 E(IMPR)=134.975 E(VDW )=1003.322 E(ELEC)=-17230.954 | | E(HARM)=0.000 E(CDIH)=7.203 E(NCS )=0.000 E(NOE )=52.038 | | 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)=21.298 E(kin)=15.303 temperature=1.301 | | Etotal =25.847 grad(E)=0.227 E(BOND)=19.283 E(ANGL)=12.849 | | E(DIHE)=2.759 E(IMPR)=4.760 E(VDW )=49.997 E(ELEC)=64.896 | | E(HARM)=0.000 E(CDIH)=1.346 E(NCS )=0.000 E(NOE )=4.973 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-10635.964 E(kin)=1788.449 temperature=152.012 | | Etotal =-12424.413 grad(E)=19.734 E(BOND)=904.197 E(ANGL)=610.933 | | E(DIHE)=2049.106 E(IMPR)=134.677 E(VDW )=938.742 E(ELEC)=-17121.203 | | E(HARM)=0.000 E(CDIH)=7.607 E(NCS )=0.000 E(NOE )=51.528 | | E(COUP)=0.000 E(CARB)=0.000 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)=105.893 E(kin)=25.106 temperature=2.134 | | Etotal =88.671 grad(E)=0.378 E(BOND)=20.487 E(ANGL)=21.387 | | E(DIHE)=4.846 E(IMPR)=5.079 E(VDW )=74.986 E(ELEC)=129.775 | | E(HARM)=0.000 E(CDIH)=1.785 E(NCS )=0.000 E(NOE )=3.685 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 519773 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 520177 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-10775.875 E(kin)=1742.788 temperature=148.131 | | Etotal =-12518.663 grad(E)=19.527 E(BOND)=912.144 E(ANGL)=617.993 | | E(DIHE)=2047.281 E(IMPR)=133.799 E(VDW )=996.682 E(ELEC)=-17291.253 | | E(HARM)=0.000 E(CDIH)=8.121 E(NCS )=0.000 E(NOE )=56.571 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10774.126 E(kin)=1767.447 temperature=150.227 | | Etotal =-12541.572 grad(E)=19.389 E(BOND)=898.023 E(ANGL)=588.820 | | E(DIHE)=2047.516 E(IMPR)=134.555 E(VDW )=1033.253 E(ELEC)=-17300.275 | | E(HARM)=0.000 E(CDIH)=7.378 E(NCS )=0.000 E(NOE )=49.156 | | 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)=12.479 E(kin)=15.170 temperature=1.289 | | Etotal =16.488 grad(E)=0.160 E(BOND)=15.600 E(ANGL)=10.893 | | E(DIHE)=3.618 E(IMPR)=5.917 E(VDW )=17.931 E(ELEC)=16.860 | | E(HARM)=0.000 E(CDIH)=1.503 E(NCS )=0.000 E(NOE )=5.904 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-10682.018 E(kin)=1781.448 temperature=151.417 | | Etotal =-12463.466 grad(E)=19.619 E(BOND)=902.139 E(ANGL)=603.562 | | E(DIHE)=2048.576 E(IMPR)=134.636 E(VDW )=970.246 E(ELEC)=-17180.894 | | E(HARM)=0.000 E(CDIH)=7.530 E(NCS )=0.000 E(NOE )=50.738 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=108.487 E(kin)=24.391 temperature=2.073 | | Etotal =91.556 grad(E)=0.361 E(BOND)=19.220 E(ANGL)=21.287 | | E(DIHE)=4.536 E(IMPR)=5.373 E(VDW )=76.424 E(ELEC)=135.825 | | E(HARM)=0.000 E(CDIH)=1.700 E(NCS )=0.000 E(NOE )=4.682 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 520274 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 520471 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-10764.880 E(kin)=1748.717 temperature=148.635 | | Etotal =-12513.598 grad(E)=19.638 E(BOND)=890.604 E(ANGL)=590.724 | | E(DIHE)=2055.081 E(IMPR)=123.271 E(VDW )=1019.722 E(ELEC)=-17253.226 | | E(HARM)=0.000 E(CDIH)=4.161 E(NCS )=0.000 E(NOE )=56.067 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10781.957 E(kin)=1763.837 temperature=149.920 | | Etotal =-12545.794 grad(E)=19.368 E(BOND)=891.606 E(ANGL)=587.285 | | E(DIHE)=2052.724 E(IMPR)=128.713 E(VDW )=997.070 E(ELEC)=-17265.516 | | E(HARM)=0.000 E(CDIH)=7.268 E(NCS )=0.000 E(NOE )=55.056 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=10.986 E(kin)=12.126 temperature=1.031 | | Etotal =16.243 grad(E)=0.137 E(BOND)=17.138 E(ANGL)=16.384 | | E(DIHE)=3.331 E(IMPR)=5.736 E(VDW )=12.649 E(ELEC)=25.645 | | E(HARM)=0.000 E(CDIH)=1.441 E(NCS )=0.000 E(NOE )=2.847 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-10707.003 E(kin)=1777.045 temperature=151.043 | | Etotal =-12484.048 grad(E)=19.556 E(BOND)=899.506 E(ANGL)=599.493 | | E(DIHE)=2049.613 E(IMPR)=133.155 E(VDW )=976.952 E(ELEC)=-17202.049 | | E(HARM)=0.000 E(CDIH)=7.465 E(NCS )=0.000 E(NOE )=51.817 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=103.585 E(kin)=23.262 temperature=1.977 | | Etotal =87.314 grad(E)=0.338 E(BOND)=19.269 E(ANGL)=21.369 | | E(DIHE)=4.630 E(IMPR)=6.038 E(VDW )=67.494 E(ELEC)=123.868 | | E(HARM)=0.000 E(CDIH)=1.643 E(NCS )=0.000 E(NOE )=4.686 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 10.43382 -13.49376 -16.85971 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 3947 SELRPN: 695 atoms have been selected out of 3947 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 3947 SELRPN: 695 atoms have been selected out of 3947 SELRPN: 695 atoms have been selected out of 3947 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 3947 atoms have been selected out of 3947 SELRPN: 3947 atoms have been selected out of 3947 SELRPN: 3947 atoms have been selected out of 3947 SELRPN: 3947 atoms have been selected out of 3947 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 3947 SELRPN: 7 atoms have been selected out of 3947 SELRPN: 7 atoms have been selected out of 3947 SELRPN: 7 atoms have been selected out of 3947 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 3947 SELRPN: 8 atoms have been selected out of 3947 SELRPN: 8 atoms have been selected out of 3947 SELRPN: 8 atoms have been selected out of 3947 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 3947 SELRPN: 10 atoms have been selected out of 3947 SELRPN: 10 atoms have been selected out of 3947 SELRPN: 10 atoms have been selected out of 3947 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 3947 SELRPN: 3 atoms have been selected out of 3947 SELRPN: 3 atoms have been selected out of 3947 SELRPN: 3 atoms have been selected out of 3947 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 81 atoms have been selected out of 3947 SELRPN: 90 atoms have been selected out of 3947 SELRPN: 90 atoms have been selected out of 3947 SELRPN: 81 atoms have been selected out of 3947 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 89 atoms have been selected out of 3947 SELRPN: 90 atoms have been selected out of 3947 SELRPN: 90 atoms have been selected out of 3947 SELRPN: 90 atoms have been selected out of 3947 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 87 atoms have been selected out of 3947 SELRPN: 90 atoms have been selected out of 3947 SELRPN: 90 atoms have been selected out of 3947 SELRPN: 90 atoms have been selected out of 3947 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 90 atoms have been selected out of 3947 SELRPN: 90 atoms have been selected out of 3947 SELRPN: 90 atoms have been selected out of 3947 SELRPN: 90 atoms have been selected out of 3947 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 21 atoms have been selected out of 3947 SELRPN: 90 atoms have been selected out of 3947 SELRPN: 90 atoms have been selected out of 3947 SELRPN: 90 atoms have been selected out of 3947 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 3947 atoms have been selected out of 3947 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 3947 atoms have been selected out of 3947 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 3947 atoms have been selected out of 3947 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= 11841 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 10.43382 -13.49376 -16.85971 velocity [A/ps] : 0.00357 0.00509 -0.01441 ang. mom. [amu A/ps] :-153772.08070 -66649.34779 -36197.79424 kin. ener. [Kcal/mol] : 0.05813 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 10.43382 -13.49376 -16.85971 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)=-11012.687 E(kin)=1474.654 temperature=125.341 | | Etotal =-12487.341 grad(E)=19.842 E(BOND)=890.604 E(ANGL)=613.303 | | E(DIHE)=2055.081 E(IMPR)=126.948 E(VDW )=1019.722 E(ELEC)=-17253.226 | | E(HARM)=0.000 E(CDIH)=4.161 E(NCS )=0.000 E(NOE )=56.067 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 521035 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 521216 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-11354.314 E(kin)=1489.081 temperature=126.567 | | Etotal =-12843.395 grad(E)=17.822 E(BOND)=845.812 E(ANGL)=552.750 | | E(DIHE)=2045.440 E(IMPR)=114.192 E(VDW )=1005.974 E(ELEC)=-17473.106 | | E(HARM)=0.000 E(CDIH)=8.893 E(NCS )=0.000 E(NOE )=56.651 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11228.356 E(kin)=1511.913 temperature=128.508 | | Etotal =-12740.269 grad(E)=18.405 E(BOND)=839.812 E(ANGL)=551.288 | | E(DIHE)=2051.240 E(IMPR)=119.998 E(VDW )=998.228 E(ELEC)=-17361.180 | | E(HARM)=0.000 E(CDIH)=6.020 E(NCS )=0.000 E(NOE )=54.324 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=101.767 E(kin)=25.389 temperature=2.158 | | Etotal =83.497 grad(E)=0.377 E(BOND)=18.594 E(ANGL)=12.769 | | E(DIHE)=4.155 E(IMPR)=6.854 E(VDW )=8.112 E(ELEC)=62.699 | | E(HARM)=0.000 E(CDIH)=1.697 E(NCS )=0.000 E(NOE )=2.555 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 521685 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 522010 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-11414.614 E(kin)=1481.593 temperature=125.930 | | Etotal =-12896.207 grad(E)=17.759 E(BOND)=820.075 E(ANGL)=518.143 | | E(DIHE)=2041.148 E(IMPR)=116.148 E(VDW )=1087.750 E(ELEC)=-17539.247 | | E(HARM)=0.000 E(CDIH)=7.426 E(NCS )=0.000 E(NOE )=52.350 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11395.917 E(kin)=1478.145 temperature=125.637 | | Etotal =-12874.062 grad(E)=17.890 E(BOND)=821.794 E(ANGL)=527.896 | | E(DIHE)=2045.799 E(IMPR)=119.027 E(VDW )=1067.656 E(ELEC)=-17513.712 | | E(HARM)=0.000 E(CDIH)=6.204 E(NCS )=0.000 E(NOE )=51.273 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=17.353 E(kin)=11.216 temperature=0.953 | | Etotal =15.913 grad(E)=0.173 E(BOND)=13.264 E(ANGL)=8.826 | | E(DIHE)=3.980 E(IMPR)=3.835 E(VDW )=29.125 E(ELEC)=27.325 | | E(HARM)=0.000 E(CDIH)=1.326 E(NCS )=0.000 E(NOE )=2.690 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-11312.137 E(kin)=1495.029 temperature=127.073 | | Etotal =-12807.166 grad(E)=18.148 E(BOND)=830.803 E(ANGL)=539.592 | | E(DIHE)=2048.519 E(IMPR)=119.512 E(VDW )=1032.942 E(ELEC)=-17437.446 | | E(HARM)=0.000 E(CDIH)=6.112 E(NCS )=0.000 E(NOE )=52.799 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=111.121 E(kin)=25.889 temperature=2.200 | | Etotal =89.932 grad(E)=0.390 E(BOND)=18.493 E(ANGL)=16.040 | | E(DIHE)=4.894 E(IMPR)=5.575 E(VDW )=40.769 E(ELEC)=90.307 | | E(HARM)=0.000 E(CDIH)=1.526 E(NCS )=0.000 E(NOE )=3.035 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 522179 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 522689 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-11429.956 E(kin)=1478.392 temperature=125.658 | | Etotal =-12908.348 grad(E)=17.585 E(BOND)=814.312 E(ANGL)=509.969 | | E(DIHE)=2048.236 E(IMPR)=115.661 E(VDW )=1021.090 E(ELEC)=-17475.923 | | E(HARM)=0.000 E(CDIH)=8.762 E(NCS )=0.000 E(NOE )=49.545 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11425.255 E(kin)=1472.229 temperature=125.135 | | Etotal =-12897.484 grad(E)=17.813 E(BOND)=813.527 E(ANGL)=520.156 | | E(DIHE)=2047.560 E(IMPR)=118.279 E(VDW )=1059.183 E(ELEC)=-17514.245 | | E(HARM)=0.000 E(CDIH)=6.138 E(NCS )=0.000 E(NOE )=51.918 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=5.272 E(kin)=9.404 temperature=0.799 | | Etotal =10.240 grad(E)=0.167 E(BOND)=10.070 E(ANGL)=10.149 | | E(DIHE)=2.319 E(IMPR)=5.204 E(VDW )=21.129 E(ELEC)=19.341 | | E(HARM)=0.000 E(CDIH)=1.188 E(NCS )=0.000 E(NOE )=2.439 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-11349.843 E(kin)=1487.429 temperature=126.427 | | Etotal =-12837.272 grad(E)=18.036 E(BOND)=825.044 E(ANGL)=533.114 | | E(DIHE)=2048.199 E(IMPR)=119.101 E(VDW )=1041.689 E(ELEC)=-17463.045 | | E(HARM)=0.000 E(CDIH)=6.121 E(NCS )=0.000 E(NOE )=52.505 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=105.284 E(kin)=24.328 temperature=2.068 | | Etotal =85.085 grad(E)=0.368 E(BOND)=18.114 E(ANGL)=17.023 | | E(DIHE)=4.239 E(IMPR)=5.485 E(VDW )=37.548 E(ELEC)=82.899 | | E(HARM)=0.000 E(CDIH)=1.422 E(NCS )=0.000 E(NOE )=2.880 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 523119 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 523547 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-11400.621 E(kin)=1465.123 temperature=124.531 | | Etotal =-12865.744 grad(E)=18.044 E(BOND)=825.290 E(ANGL)=538.141 | | E(DIHE)=2047.596 E(IMPR)=122.884 E(VDW )=1009.693 E(ELEC)=-17471.383 | | E(HARM)=0.000 E(CDIH)=5.839 E(NCS )=0.000 E(NOE )=56.197 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11398.305 E(kin)=1467.286 temperature=124.714 | | Etotal =-12865.591 grad(E)=17.871 E(BOND)=815.556 E(ANGL)=526.206 | | E(DIHE)=2052.587 E(IMPR)=119.495 E(VDW )=1002.168 E(ELEC)=-17439.262 | | E(HARM)=0.000 E(CDIH)=6.368 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=14.819 E(kin)=13.243 temperature=1.126 | | Etotal =15.674 grad(E)=0.189 E(BOND)=6.543 E(ANGL)=12.608 | | E(DIHE)=4.489 E(IMPR)=4.672 E(VDW )=14.185 E(ELEC)=14.463 | | E(HARM)=0.000 E(CDIH)=1.409 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)=-11361.958 E(kin)=1482.393 temperature=125.999 | | Etotal =-12844.351 grad(E)=17.995 E(BOND)=822.672 E(ANGL)=531.387 | | E(DIHE)=2049.296 E(IMPR)=119.200 E(VDW )=1031.809 E(ELEC)=-17457.100 | | E(HARM)=0.000 E(CDIH)=6.182 E(NCS )=0.000 E(NOE )=52.202 | | 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 200 steps ----------------------- | E(kin)+E(total)=93.855 E(kin)=23.744 temperature=2.018 | | Etotal =75.109 grad(E)=0.340 E(BOND)=16.543 E(ANGL)=16.310 | | E(DIHE)=4.703 E(IMPR)=5.296 E(VDW )=37.424 E(ELEC)=72.887 | | E(HARM)=0.000 E(CDIH)=1.423 E(NCS )=0.000 E(NOE )=3.110 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 10.43382 -13.49376 -16.85971 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 3947 SELRPN: 695 atoms have been selected out of 3947 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 3947 SELRPN: 695 atoms have been selected out of 3947 SELRPN: 695 atoms have been selected out of 3947 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 3947 atoms have been selected out of 3947 SELRPN: 3947 atoms have been selected out of 3947 SELRPN: 3947 atoms have been selected out of 3947 SELRPN: 3947 atoms have been selected out of 3947 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 3947 SELRPN: 7 atoms have been selected out of 3947 SELRPN: 7 atoms have been selected out of 3947 SELRPN: 7 atoms have been selected out of 3947 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 3947 SELRPN: 8 atoms have been selected out of 3947 SELRPN: 8 atoms have been selected out of 3947 SELRPN: 8 atoms have been selected out of 3947 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 3947 SELRPN: 10 atoms have been selected out of 3947 SELRPN: 10 atoms have been selected out of 3947 SELRPN: 10 atoms have been selected out of 3947 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 3947 SELRPN: 3 atoms have been selected out of 3947 SELRPN: 3 atoms have been selected out of 3947 SELRPN: 3 atoms have been selected out of 3947 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 81 atoms have been selected out of 3947 SELRPN: 90 atoms have been selected out of 3947 SELRPN: 90 atoms have been selected out of 3947 SELRPN: 81 atoms have been selected out of 3947 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 89 atoms have been selected out of 3947 SELRPN: 90 atoms have been selected out of 3947 SELRPN: 90 atoms have been selected out of 3947 SELRPN: 90 atoms have been selected out of 3947 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 87 atoms have been selected out of 3947 SELRPN: 90 atoms have been selected out of 3947 SELRPN: 90 atoms have been selected out of 3947 SELRPN: 90 atoms have been selected out of 3947 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 90 atoms have been selected out of 3947 SELRPN: 90 atoms have been selected out of 3947 SELRPN: 90 atoms have been selected out of 3947 SELRPN: 90 atoms have been selected out of 3947 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 21 atoms have been selected out of 3947 SELRPN: 90 atoms have been selected out of 3947 SELRPN: 90 atoms have been selected out of 3947 SELRPN: 90 atoms have been selected out of 3947 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 3947 atoms have been selected out of 3947 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 3947 atoms have been selected out of 3947 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 3947 atoms have been selected out of 3947 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= 11841 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 10.43382 -13.49376 -16.85971 velocity [A/ps] : -0.01176 0.01280 -0.00270 ang. mom. [amu A/ps] : 44681.24291 16652.94771 -10764.34656 kin. ener. [Kcal/mol] : 0.07297 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 10.43382 -13.49376 -16.85971 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)=-11679.836 E(kin)=1167.036 temperature=99.194 | | Etotal =-12846.872 grad(E)=18.175 E(BOND)=825.290 E(ANGL)=557.012 | | E(DIHE)=2047.596 E(IMPR)=122.884 E(VDW )=1009.693 E(ELEC)=-17471.383 | | E(HARM)=0.000 E(CDIH)=5.839 E(NCS )=0.000 E(NOE )=56.197 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 523558 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 523781 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-11997.275 E(kin)=1203.298 temperature=102.276 | | Etotal =-13200.574 grad(E)=15.791 E(BOND)=756.647 E(ANGL)=442.631 | | E(DIHE)=2053.627 E(IMPR)=107.660 E(VDW )=1028.201 E(ELEC)=-17648.495 | | E(HARM)=0.000 E(CDIH)=7.407 E(NCS )=0.000 E(NOE )=51.748 | | 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)=-11873.549 E(kin)=1215.367 temperature=103.302 | | Etotal =-13088.916 grad(E)=16.527 E(BOND)=765.176 E(ANGL)=482.007 | | E(DIHE)=2048.830 E(IMPR)=110.158 E(VDW )=987.323 E(ELEC)=-17540.250 | | E(HARM)=0.000 E(CDIH)=5.513 E(NCS )=0.000 E(NOE )=52.328 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=92.565 E(kin)=21.658 temperature=1.841 | | Etotal =78.351 grad(E)=0.444 E(BOND)=16.474 E(ANGL)=24.016 | | E(DIHE)=3.591 E(IMPR)=3.904 E(VDW )=16.757 E(ELEC)=49.761 | | E(HARM)=0.000 E(CDIH)=1.419 E(NCS )=0.000 E(NOE )=4.515 | | 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 524002 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-12024.382 E(kin)=1181.662 temperature=100.437 | | Etotal =-13206.044 grad(E)=16.000 E(BOND)=759.623 E(ANGL)=456.044 | | E(DIHE)=2041.794 E(IMPR)=104.464 E(VDW )=1141.720 E(ELEC)=-17767.816 | | E(HARM)=0.000 E(CDIH)=7.586 E(NCS )=0.000 E(NOE )=50.539 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12020.605 E(kin)=1179.387 temperature=100.244 | | Etotal =-13199.992 grad(E)=16.051 E(BOND)=746.885 E(ANGL)=467.584 | | E(DIHE)=2047.371 E(IMPR)=105.700 E(VDW )=1082.159 E(ELEC)=-17705.475 | | E(HARM)=0.000 E(CDIH)=5.259 E(NCS )=0.000 E(NOE )=50.526 | | 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)=9.682 E(kin)=11.027 temperature=0.937 | | Etotal =12.451 grad(E)=0.192 E(BOND)=9.614 E(ANGL)=9.791 | | E(DIHE)=2.646 E(IMPR)=4.009 E(VDW )=42.084 E(ELEC)=43.102 | | E(HARM)=0.000 E(CDIH)=1.053 E(NCS )=0.000 E(NOE )=1.797 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-11947.077 E(kin)=1197.377 temperature=101.773 | | Etotal =-13144.454 grad(E)=16.289 E(BOND)=756.030 E(ANGL)=474.795 | | E(DIHE)=2048.101 E(IMPR)=107.929 E(VDW )=1034.741 E(ELEC)=-17622.863 | | E(HARM)=0.000 E(CDIH)=5.386 E(NCS )=0.000 E(NOE )=51.427 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=98.678 E(kin)=24.879 temperature=2.115 | | Etotal =78.940 grad(E)=0.417 E(BOND)=16.296 E(ANGL)=19.706 | | E(DIHE)=3.237 E(IMPR)=4.542 E(VDW )=57.222 E(ELEC)=94.825 | | E(HARM)=0.000 E(CDIH)=1.256 E(NCS )=0.000 E(NOE )=3.552 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 524379 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 524649 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-12044.711 E(kin)=1179.872 temperature=100.285 | | Etotal =-13224.584 grad(E)=15.942 E(BOND)=750.659 E(ANGL)=453.779 | | E(DIHE)=2052.939 E(IMPR)=100.510 E(VDW )=1091.612 E(ELEC)=-17731.763 | | E(HARM)=0.000 E(CDIH)=7.758 E(NCS )=0.000 E(NOE )=49.923 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12043.939 E(kin)=1179.042 temperature=100.215 | | Etotal =-13222.981 grad(E)=15.965 E(BOND)=747.566 E(ANGL)=456.007 | | E(DIHE)=2051.415 E(IMPR)=101.335 E(VDW )=1137.322 E(ELEC)=-17770.290 | | E(HARM)=0.000 E(CDIH)=5.248 E(NCS )=0.000 E(NOE )=48.416 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=7.195 E(kin)=9.171 temperature=0.780 | | Etotal =8.837 grad(E)=0.160 E(BOND)=10.171 E(ANGL)=8.884 | | E(DIHE)=3.968 E(IMPR)=3.138 E(VDW )=23.947 E(ELEC)=25.051 | | E(HARM)=0.000 E(CDIH)=1.307 E(NCS )=0.000 E(NOE )=3.435 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-11979.364 E(kin)=1191.265 temperature=101.254 | | Etotal =-13170.629 grad(E)=16.181 E(BOND)=753.209 E(ANGL)=468.533 | | E(DIHE)=2049.205 E(IMPR)=105.731 E(VDW )=1068.935 E(ELEC)=-17672.005 | | E(HARM)=0.000 E(CDIH)=5.340 E(NCS )=0.000 E(NOE )=50.423 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=92.703 E(kin)=22.702 temperature=1.930 | | Etotal =74.503 grad(E)=0.384 E(BOND)=15.081 E(ANGL)=19.069 | | E(DIHE)=3.831 E(IMPR)=5.167 E(VDW )=68.648 E(ELEC)=105.041 | | E(HARM)=0.000 E(CDIH)=1.275 E(NCS )=0.000 E(NOE )=3.790 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 524936 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 524990 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-12056.416 E(kin)=1169.286 temperature=99.385 | | Etotal =-13225.702 grad(E)=15.949 E(BOND)=748.851 E(ANGL)=473.954 | | E(DIHE)=2036.956 E(IMPR)=99.059 E(VDW )=1054.154 E(ELEC)=-17697.334 | | E(HARM)=0.000 E(CDIH)=6.890 E(NCS )=0.000 E(NOE )=51.767 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12050.528 E(kin)=1177.693 temperature=100.100 | | Etotal =-13228.222 grad(E)=15.958 E(BOND)=750.357 E(ANGL)=457.719 | | E(DIHE)=2044.941 E(IMPR)=101.654 E(VDW )=1053.151 E(ELEC)=-17694.353 | | E(HARM)=0.000 E(CDIH)=5.897 E(NCS )=0.000 E(NOE )=52.413 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=5.668 E(kin)=8.014 temperature=0.681 | | Etotal =9.403 grad(E)=0.137 E(BOND)=8.681 E(ANGL)=10.087 | | E(DIHE)=4.701 E(IMPR)=4.257 E(VDW )=19.669 E(ELEC)=22.948 | | E(HARM)=0.000 E(CDIH)=1.154 E(NCS )=0.000 E(NOE )=4.802 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-11997.155 E(kin)=1187.872 temperature=100.965 | | Etotal =-13185.028 grad(E)=16.125 E(BOND)=752.496 E(ANGL)=465.829 | | E(DIHE)=2048.139 E(IMPR)=104.712 E(VDW )=1064.989 E(ELEC)=-17677.592 | | E(HARM)=0.000 E(CDIH)=5.479 E(NCS )=0.000 E(NOE )=50.921 | | 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 200 steps ----------------------- | E(kin)+E(total)=86.040 E(kin)=20.908 temperature=1.777 | | Etotal =69.333 grad(E)=0.353 E(BOND)=13.818 E(ANGL)=17.891 | | E(DIHE)=4.466 E(IMPR)=5.260 E(VDW )=60.645 E(ELEC)=92.199 | | E(HARM)=0.000 E(CDIH)=1.269 E(NCS )=0.000 E(NOE )=4.157 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 10.43382 -13.49376 -16.85971 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 3947 SELRPN: 695 atoms have been selected out of 3947 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 3947 SELRPN: 695 atoms have been selected out of 3947 SELRPN: 695 atoms have been selected out of 3947 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 3947 atoms have been selected out of 3947 SELRPN: 3947 atoms have been selected out of 3947 SELRPN: 3947 atoms have been selected out of 3947 SELRPN: 3947 atoms have been selected out of 3947 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 3947 SELRPN: 7 atoms have been selected out of 3947 SELRPN: 7 atoms have been selected out of 3947 SELRPN: 7 atoms have been selected out of 3947 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 3947 SELRPN: 8 atoms have been selected out of 3947 SELRPN: 8 atoms have been selected out of 3947 SELRPN: 8 atoms have been selected out of 3947 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 3947 SELRPN: 10 atoms have been selected out of 3947 SELRPN: 10 atoms have been selected out of 3947 SELRPN: 10 atoms have been selected out of 3947 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 3947 SELRPN: 3 atoms have been selected out of 3947 SELRPN: 3 atoms have been selected out of 3947 SELRPN: 3 atoms have been selected out of 3947 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 81 atoms have been selected out of 3947 SELRPN: 90 atoms have been selected out of 3947 SELRPN: 90 atoms have been selected out of 3947 SELRPN: 81 atoms have been selected out of 3947 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 89 atoms have been selected out of 3947 SELRPN: 90 atoms have been selected out of 3947 SELRPN: 90 atoms have been selected out of 3947 SELRPN: 90 atoms have been selected out of 3947 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 87 atoms have been selected out of 3947 SELRPN: 90 atoms have been selected out of 3947 SELRPN: 90 atoms have been selected out of 3947 SELRPN: 90 atoms have been selected out of 3947 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 90 atoms have been selected out of 3947 SELRPN: 90 atoms have been selected out of 3947 SELRPN: 90 atoms have been selected out of 3947 SELRPN: 90 atoms have been selected out of 3947 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 21 atoms have been selected out of 3947 SELRPN: 90 atoms have been selected out of 3947 SELRPN: 90 atoms have been selected out of 3947 SELRPN: 90 atoms have been selected out of 3947 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 3947 atoms have been selected out of 3947 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 3947 atoms have been selected out of 3947 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 3947 atoms have been selected out of 3947 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= 11841 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 10.43382 -13.49376 -16.85971 velocity [A/ps] : 0.00012 0.01366 -0.00123 ang. mom. [amu A/ps] : -61066.05067 93237.38511-124933.23146 kin. ener. [Kcal/mol] : 0.04437 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 10.43382 -13.49376 -16.85971 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)=-12358.276 E(kin)=867.426 temperature=73.728 | | Etotal =-13225.702 grad(E)=15.949 E(BOND)=748.851 E(ANGL)=473.954 | | E(DIHE)=2036.956 E(IMPR)=99.059 E(VDW )=1054.154 E(ELEC)=-17697.334 | | E(HARM)=0.000 E(CDIH)=6.890 E(NCS )=0.000 E(NOE )=51.767 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 525174 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-12664.851 E(kin)=886.602 temperature=75.358 | | Etotal =-13551.453 grad(E)=14.205 E(BOND)=686.309 E(ANGL)=398.042 | | E(DIHE)=2042.055 E(IMPR)=86.799 E(VDW )=1083.324 E(ELEC)=-17910.578 | | E(HARM)=0.000 E(CDIH)=9.154 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12539.208 E(kin)=920.040 temperature=78.200 | | Etotal =-13459.248 grad(E)=14.448 E(BOND)=698.158 E(ANGL)=405.623 | | E(DIHE)=2040.745 E(IMPR)=93.400 E(VDW )=1054.619 E(ELEC)=-17810.336 | | E(HARM)=0.000 E(CDIH)=5.402 E(NCS )=0.000 E(NOE )=53.141 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=95.811 E(kin)=16.919 temperature=1.438 | | Etotal =84.213 grad(E)=0.431 E(BOND)=14.541 E(ANGL)=14.780 | | E(DIHE)=3.088 E(IMPR)=3.778 E(VDW )=12.730 E(ELEC)=70.491 | | E(HARM)=0.000 E(CDIH)=1.484 E(NCS )=0.000 E(NOE )=5.157 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 525545 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-12711.135 E(kin)=886.941 temperature=75.387 | | Etotal =-13598.076 grad(E)=13.695 E(BOND)=685.392 E(ANGL)=383.317 | | E(DIHE)=2036.204 E(IMPR)=90.840 E(VDW )=1176.410 E(ELEC)=-18022.417 | | E(HARM)=0.000 E(CDIH)=6.884 E(NCS )=0.000 E(NOE )=45.295 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12690.987 E(kin)=887.715 temperature=75.453 | | Etotal =-13578.701 grad(E)=13.868 E(BOND)=683.656 E(ANGL)=392.817 | | E(DIHE)=2041.501 E(IMPR)=89.589 E(VDW )=1151.365 E(ELEC)=-17991.618 | | E(HARM)=0.000 E(CDIH)=4.616 E(NCS )=0.000 E(NOE )=49.373 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=12.287 E(kin)=5.833 temperature=0.496 | | Etotal =12.698 grad(E)=0.149 E(BOND)=9.707 E(ANGL)=8.052 | | E(DIHE)=3.071 E(IMPR)=3.276 E(VDW )=32.510 E(ELEC)=40.283 | | E(HARM)=0.000 E(CDIH)=1.575 E(NCS )=0.000 E(NOE )=4.574 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-12615.097 E(kin)=903.877 temperature=76.827 | | Etotal =-13518.975 grad(E)=14.158 E(BOND)=690.907 E(ANGL)=399.220 | | E(DIHE)=2041.123 E(IMPR)=91.494 E(VDW )=1102.992 E(ELEC)=-17900.977 | | E(HARM)=0.000 E(CDIH)=5.009 E(NCS )=0.000 E(NOE )=51.257 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=102.100 E(kin)=20.527 temperature=1.745 | | Etotal =84.816 grad(E)=0.434 E(BOND)=14.332 E(ANGL)=13.514 | | E(DIHE)=3.103 E(IMPR)=4.017 E(VDW )=54.309 E(ELEC)=107.292 | | E(HARM)=0.000 E(CDIH)=1.580 E(NCS )=0.000 E(NOE )=5.225 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 525711 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 526123 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-12709.533 E(kin)=893.601 temperature=75.953 | | Etotal =-13603.134 grad(E)=13.652 E(BOND)=687.044 E(ANGL)=367.656 | | E(DIHE)=2049.387 E(IMPR)=92.126 E(VDW )=1117.226 E(ELEC)=-17970.343 | | E(HARM)=0.000 E(CDIH)=5.302 E(NCS )=0.000 E(NOE )=48.468 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12717.722 E(kin)=882.292 temperature=74.992 | | Etotal =-13600.014 grad(E)=13.768 E(BOND)=677.947 E(ANGL)=392.906 | | E(DIHE)=2046.483 E(IMPR)=91.929 E(VDW )=1143.799 E(ELEC)=-18004.225 | | E(HARM)=0.000 E(CDIH)=4.090 E(NCS )=0.000 E(NOE )=47.056 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=4.668 E(kin)=8.585 temperature=0.730 | | Etotal =9.400 grad(E)=0.162 E(BOND)=7.739 E(ANGL)=8.227 | | E(DIHE)=3.173 E(IMPR)=3.725 E(VDW )=20.469 E(ELEC)=21.985 | | E(HARM)=0.000 E(CDIH)=1.016 E(NCS )=0.000 E(NOE )=1.900 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-12649.306 E(kin)=896.682 temperature=76.215 | | Etotal =-13545.988 grad(E)=14.028 E(BOND)=686.587 E(ANGL)=397.115 | | E(DIHE)=2042.910 E(IMPR)=91.639 E(VDW )=1116.594 E(ELEC)=-17935.393 | | E(HARM)=0.000 E(CDIH)=4.703 E(NCS )=0.000 E(NOE )=49.857 | | 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 150 steps ----------------------- | E(kin)+E(total)=96.423 E(kin)=20.224 temperature=1.719 | | Etotal =79.276 grad(E)=0.410 E(BOND)=13.937 E(ANGL)=12.377 | | E(DIHE)=4.020 E(IMPR)=3.927 E(VDW )=49.759 E(ELEC)=101.017 | | E(HARM)=0.000 E(CDIH)=1.482 E(NCS )=0.000 E(NOE )=4.830 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 526540 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 526999 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-12706.267 E(kin)=871.525 temperature=74.077 | | Etotal =-13577.793 grad(E)=14.131 E(BOND)=701.556 E(ANGL)=410.829 | | E(DIHE)=2039.038 E(IMPR)=94.694 E(VDW )=1123.793 E(ELEC)=-18003.740 | | E(HARM)=0.000 E(CDIH)=4.338 E(NCS )=0.000 E(NOE )=51.700 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12708.256 E(kin)=881.917 temperature=74.960 | | Etotal =-13590.173 grad(E)=13.813 E(BOND)=679.290 E(ANGL)=391.886 | | E(DIHE)=2048.045 E(IMPR)=90.852 E(VDW )=1093.972 E(ELEC)=-17947.486 | | E(HARM)=0.000 E(CDIH)=4.725 E(NCS )=0.000 E(NOE )=48.543 | | 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)=4.104 E(kin)=6.524 temperature=0.554 | | Etotal =7.319 grad(E)=0.104 E(BOND)=10.004 E(ANGL)=9.722 | | E(DIHE)=4.837 E(IMPR)=2.902 E(VDW )=17.579 E(ELEC)=23.689 | | E(HARM)=0.000 E(CDIH)=0.813 E(NCS )=0.000 E(NOE )=1.507 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-12664.043 E(kin)=892.991 temperature=75.901 | | Etotal =-13557.034 grad(E)=13.974 E(BOND)=684.763 E(ANGL)=395.808 | | E(DIHE)=2044.194 E(IMPR)=91.442 E(VDW )=1110.939 E(ELEC)=-17938.416 | | E(HARM)=0.000 E(CDIH)=4.708 E(NCS )=0.000 E(NOE )=49.528 | | E(COUP)=0.000 E(CARB)=0.000 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)=87.343 E(kin)=18.928 temperature=1.609 | | Etotal =71.365 grad(E)=0.371 E(BOND)=13.442 E(ANGL)=11.985 | | E(DIHE)=4.787 E(IMPR)=3.713 E(VDW )=45.058 E(ELEC)=88.437 | | E(HARM)=0.000 E(CDIH)=1.346 E(NCS )=0.000 E(NOE )=4.288 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 10.43382 -13.49376 -16.85971 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 3947 SELRPN: 695 atoms have been selected out of 3947 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 3947 SELRPN: 695 atoms have been selected out of 3947 SELRPN: 695 atoms have been selected out of 3947 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 3947 atoms have been selected out of 3947 SELRPN: 3947 atoms have been selected out of 3947 SELRPN: 3947 atoms have been selected out of 3947 SELRPN: 3947 atoms have been selected out of 3947 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 3947 SELRPN: 7 atoms have been selected out of 3947 SELRPN: 7 atoms have been selected out of 3947 SELRPN: 7 atoms have been selected out of 3947 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 3947 SELRPN: 8 atoms have been selected out of 3947 SELRPN: 8 atoms have been selected out of 3947 SELRPN: 8 atoms have been selected out of 3947 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 3947 SELRPN: 10 atoms have been selected out of 3947 SELRPN: 10 atoms have been selected out of 3947 SELRPN: 10 atoms have been selected out of 3947 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 3947 SELRPN: 3 atoms have been selected out of 3947 SELRPN: 3 atoms have been selected out of 3947 SELRPN: 3 atoms have been selected out of 3947 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 81 atoms have been selected out of 3947 SELRPN: 90 atoms have been selected out of 3947 SELRPN: 90 atoms have been selected out of 3947 SELRPN: 81 atoms have been selected out of 3947 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 89 atoms have been selected out of 3947 SELRPN: 90 atoms have been selected out of 3947 SELRPN: 90 atoms have been selected out of 3947 SELRPN: 90 atoms have been selected out of 3947 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 87 atoms have been selected out of 3947 SELRPN: 90 atoms have been selected out of 3947 SELRPN: 90 atoms have been selected out of 3947 SELRPN: 90 atoms have been selected out of 3947 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 90 atoms have been selected out of 3947 SELRPN: 90 atoms have been selected out of 3947 SELRPN: 90 atoms have been selected out of 3947 SELRPN: 90 atoms have been selected out of 3947 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 21 atoms have been selected out of 3947 SELRPN: 90 atoms have been selected out of 3947 SELRPN: 90 atoms have been selected out of 3947 SELRPN: 90 atoms have been selected out of 3947 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 3947 atoms have been selected out of 3947 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 3947 atoms have been selected out of 3947 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 3947 atoms have been selected out of 3947 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= 11841 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 10.43382 -13.49376 -16.85971 velocity [A/ps] : 0.00429 0.00141 0.01210 ang. mom. [amu A/ps] : -32763.50206 16786.69327 13009.52511 kin. ener. [Kcal/mol] : 0.03935 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 10.43382 -13.49376 -16.85971 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)=-12998.449 E(kin)=579.343 temperature=49.242 | | Etotal =-13577.793 grad(E)=14.131 E(BOND)=701.556 E(ANGL)=410.829 | | E(DIHE)=2039.038 E(IMPR)=94.694 E(VDW )=1123.793 E(ELEC)=-18003.740 | | E(HARM)=0.000 E(CDIH)=4.338 E(NCS )=0.000 E(NOE )=51.700 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 526718 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-13299.616 E(kin)=599.087 temperature=50.920 | | Etotal =-13898.703 grad(E)=11.485 E(BOND)=614.707 E(ANGL)=332.666 | | E(DIHE)=2032.651 E(IMPR)=77.712 E(VDW )=1112.594 E(ELEC)=-18126.049 | | E(HARM)=0.000 E(CDIH)=6.219 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)=-13194.302 E(kin)=625.023 temperature=53.125 | | Etotal =-13819.326 grad(E)=11.883 E(BOND)=622.304 E(ANGL)=344.190 | | E(DIHE)=2038.980 E(IMPR)=78.595 E(VDW )=1094.707 E(ELEC)=-18049.660 | | E(HARM)=0.000 E(CDIH)=4.011 E(NCS )=0.000 E(NOE )=47.548 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=89.955 E(kin)=23.402 temperature=1.989 | | Etotal =71.610 grad(E)=0.541 E(BOND)=14.295 E(ANGL)=15.576 | | E(DIHE)=3.577 E(IMPR)=4.708 E(VDW )=9.603 E(ELEC)=40.397 | | E(HARM)=0.000 E(CDIH)=1.036 E(NCS )=0.000 E(NOE )=3.512 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 526971 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-13350.334 E(kin)=589.709 temperature=50.123 | | Etotal =-13940.043 grad(E)=10.976 E(BOND)=621.679 E(ANGL)=316.799 | | E(DIHE)=2033.672 E(IMPR)=74.077 E(VDW )=1214.166 E(ELEC)=-18251.155 | | E(HARM)=0.000 E(CDIH)=4.418 E(NCS )=0.000 E(NOE )=46.301 | | 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)=-13329.860 E(kin)=594.011 temperature=50.489 | | Etotal =-13923.871 grad(E)=11.272 E(BOND)=609.433 E(ANGL)=324.711 | | E(DIHE)=2038.496 E(IMPR)=76.732 E(VDW )=1163.185 E(ELEC)=-18186.888 | | E(HARM)=0.000 E(CDIH)=3.806 E(NCS )=0.000 E(NOE )=46.653 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=14.403 E(kin)=8.571 temperature=0.729 | | Etotal =15.265 grad(E)=0.286 E(BOND)=7.532 E(ANGL)=8.269 | | E(DIHE)=2.808 E(IMPR)=3.095 E(VDW )=31.506 E(ELEC)=41.000 | | E(HARM)=0.000 E(CDIH)=0.981 E(NCS )=0.000 E(NOE )=1.751 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-13262.081 E(kin)=609.517 temperature=51.807 | | Etotal =-13871.599 grad(E)=11.577 E(BOND)=615.868 E(ANGL)=334.450 | | E(DIHE)=2038.738 E(IMPR)=77.663 E(VDW )=1128.946 E(ELEC)=-18118.274 | | E(HARM)=0.000 E(CDIH)=3.908 E(NCS )=0.000 E(NOE )=47.101 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=93.508 E(kin)=23.473 temperature=1.995 | | Etotal =73.573 grad(E)=0.530 E(BOND)=13.113 E(ANGL)=15.823 | | E(DIHE)=3.225 E(IMPR)=4.092 E(VDW )=41.410 E(ELEC)=79.777 | | E(HARM)=0.000 E(CDIH)=1.015 E(NCS )=0.000 E(NOE )=2.811 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 527292 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-13348.129 E(kin)=593.290 temperature=50.428 | | Etotal =-13941.419 grad(E)=10.926 E(BOND)=606.960 E(ANGL)=321.228 | | E(DIHE)=2034.640 E(IMPR)=71.602 E(VDW )=1148.500 E(ELEC)=-18178.116 | | E(HARM)=0.000 E(CDIH)=5.118 E(NCS )=0.000 E(NOE )=48.648 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13349.312 E(kin)=588.052 temperature=49.983 | | Etotal =-13937.364 grad(E)=11.178 E(BOND)=608.260 E(ANGL)=320.309 | | E(DIHE)=2037.734 E(IMPR)=73.652 E(VDW )=1189.084 E(ELEC)=-18220.234 | | E(HARM)=0.000 E(CDIH)=4.448 E(NCS )=0.000 E(NOE )=49.383 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=2.606 E(kin)=7.616 temperature=0.647 | | Etotal =8.123 grad(E)=0.237 E(BOND)=8.067 E(ANGL)=6.149 | | E(DIHE)=3.935 E(IMPR)=2.038 E(VDW )=22.148 E(ELEC)=21.732 | | E(HARM)=0.000 E(CDIH)=0.885 E(NCS )=0.000 E(NOE )=3.585 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-13291.158 E(kin)=602.362 temperature=51.199 | | Etotal =-13893.520 grad(E)=11.444 E(BOND)=613.332 E(ANGL)=329.737 | | E(DIHE)=2038.403 E(IMPR)=76.326 E(VDW )=1148.992 E(ELEC)=-18152.261 | | E(HARM)=0.000 E(CDIH)=4.088 E(NCS )=0.000 E(NOE )=47.862 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=86.731 E(kin)=22.114 temperature=1.880 | | Etotal =67.763 grad(E)=0.491 E(BOND)=12.214 E(ANGL)=14.965 | | E(DIHE)=3.510 E(IMPR)=4.015 E(VDW )=45.939 E(ELEC)=81.918 | | E(HARM)=0.000 E(CDIH)=1.006 E(NCS )=0.000 E(NOE )=3.272 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 527972 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-13325.752 E(kin)=583.834 temperature=49.624 | | Etotal =-13909.586 grad(E)=11.365 E(BOND)=618.721 E(ANGL)=324.711 | | E(DIHE)=2026.325 E(IMPR)=72.557 E(VDW )=1144.654 E(ELEC)=-18149.549 | | E(HARM)=0.000 E(CDIH)=5.537 E(NCS )=0.000 E(NOE )=47.458 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13342.039 E(kin)=585.555 temperature=49.770 | | Etotal =-13927.594 grad(E)=11.204 E(BOND)=608.472 E(ANGL)=324.879 | | E(DIHE)=2029.599 E(IMPR)=73.623 E(VDW )=1134.472 E(ELEC)=-18152.097 | | E(HARM)=0.000 E(CDIH)=3.833 E(NCS )=0.000 E(NOE )=49.625 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=7.924 E(kin)=6.470 temperature=0.550 | | Etotal =11.415 grad(E)=0.160 E(BOND)=6.397 E(ANGL)=4.230 | | E(DIHE)=3.722 E(IMPR)=2.514 E(VDW )=5.106 E(ELEC)=13.376 | | E(HARM)=0.000 E(CDIH)=0.861 E(NCS )=0.000 E(NOE )=1.997 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-13303.878 E(kin)=598.160 temperature=50.842 | | Etotal =-13902.039 grad(E)=11.384 E(BOND)=612.117 E(ANGL)=328.522 | | E(DIHE)=2036.202 E(IMPR)=75.651 E(VDW )=1145.362 E(ELEC)=-18152.220 | | E(HARM)=0.000 E(CDIH)=4.024 E(NCS )=0.000 E(NOE )=48.303 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=78.376 E(kin)=20.742 temperature=1.763 | | Etotal =60.779 grad(E)=0.445 E(BOND)=11.250 E(ANGL)=13.299 | | E(DIHE)=5.219 E(IMPR)=3.878 E(VDW )=40.359 E(ELEC)=71.257 | | E(HARM)=0.000 E(CDIH)=0.978 E(NCS )=0.000 E(NOE )=3.100 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 10.43382 -13.49376 -16.85971 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 3947 SELRPN: 695 atoms have been selected out of 3947 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 3947 SELRPN: 695 atoms have been selected out of 3947 SELRPN: 695 atoms have been selected out of 3947 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 3947 atoms have been selected out of 3947 SELRPN: 3947 atoms have been selected out of 3947 SELRPN: 3947 atoms have been selected out of 3947 SELRPN: 3947 atoms have been selected out of 3947 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 3947 SELRPN: 7 atoms have been selected out of 3947 SELRPN: 7 atoms have been selected out of 3947 SELRPN: 7 atoms have been selected out of 3947 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 3947 SELRPN: 8 atoms have been selected out of 3947 SELRPN: 8 atoms have been selected out of 3947 SELRPN: 8 atoms have been selected out of 3947 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 3947 SELRPN: 10 atoms have been selected out of 3947 SELRPN: 10 atoms have been selected out of 3947 SELRPN: 10 atoms have been selected out of 3947 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 3947 SELRPN: 3 atoms have been selected out of 3947 SELRPN: 3 atoms have been selected out of 3947 SELRPN: 3 atoms have been selected out of 3947 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 81 atoms have been selected out of 3947 SELRPN: 90 atoms have been selected out of 3947 SELRPN: 90 atoms have been selected out of 3947 SELRPN: 81 atoms have been selected out of 3947 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 89 atoms have been selected out of 3947 SELRPN: 90 atoms have been selected out of 3947 SELRPN: 90 atoms have been selected out of 3947 SELRPN: 90 atoms have been selected out of 3947 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 87 atoms have been selected out of 3947 SELRPN: 90 atoms have been selected out of 3947 SELRPN: 90 atoms have been selected out of 3947 SELRPN: 90 atoms have been selected out of 3947 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 90 atoms have been selected out of 3947 SELRPN: 90 atoms have been selected out of 3947 SELRPN: 90 atoms have been selected out of 3947 SELRPN: 90 atoms have been selected out of 3947 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 21 atoms have been selected out of 3947 SELRPN: 90 atoms have been selected out of 3947 SELRPN: 90 atoms have been selected out of 3947 SELRPN: 90 atoms have been selected out of 3947 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 3947 atoms have been selected out of 3947 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 3947 atoms have been selected out of 3947 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 3947 atoms have been selected out of 3947 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= 11841 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 10.43382 -13.49376 -16.85971 velocity [A/ps] : -0.00860 0.01129 0.00778 ang. mom. [amu A/ps] : 53121.47203 12397.35735 38542.48901 kin. ener. [Kcal/mol] : 0.06181 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 10.43382 -13.49376 -16.85971 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)=-13607.050 E(kin)=302.536 temperature=25.715 | | Etotal =-13909.586 grad(E)=11.365 E(BOND)=618.721 E(ANGL)=324.711 | | E(DIHE)=2026.325 E(IMPR)=72.557 E(VDW )=1144.654 E(ELEC)=-18149.549 | | E(HARM)=0.000 E(CDIH)=5.537 E(NCS )=0.000 E(NOE )=47.458 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 529108 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-13933.797 E(kin)=309.222 temperature=26.283 | | Etotal =-14243.019 grad(E)=7.817 E(BOND)=537.549 E(ANGL)=259.576 | | E(DIHE)=2027.374 E(IMPR)=57.488 E(VDW )=1160.256 E(ELEC)=-18337.012 | | E(HARM)=0.000 E(CDIH)=4.462 E(NCS )=0.000 E(NOE )=47.288 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13818.324 E(kin)=333.838 temperature=28.375 | | Etotal =-14152.162 grad(E)=8.609 E(BOND)=548.740 E(ANGL)=273.313 | | E(DIHE)=2026.170 E(IMPR)=62.964 E(VDW )=1134.736 E(ELEC)=-18250.912 | | E(HARM)=0.000 E(CDIH)=3.642 E(NCS )=0.000 E(NOE )=49.186 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=98.296 E(kin)=23.033 temperature=1.958 | | Etotal =78.995 grad(E)=0.720 E(BOND)=13.993 E(ANGL)=13.058 | | E(DIHE)=1.579 E(IMPR)=2.754 E(VDW )=9.370 E(ELEC)=60.478 | | E(HARM)=0.000 E(CDIH)=0.541 E(NCS )=0.000 E(NOE )=1.157 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 529752 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-13985.546 E(kin)=293.968 temperature=24.986 | | Etotal =-14279.514 grad(E)=7.440 E(BOND)=543.121 E(ANGL)=250.134 | | E(DIHE)=2031.022 E(IMPR)=59.267 E(VDW )=1251.196 E(ELEC)=-18463.989 | | E(HARM)=0.000 E(CDIH)=3.818 E(NCS )=0.000 E(NOE )=45.917 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13965.375 E(kin)=300.018 temperature=25.501 | | Etotal =-14265.393 grad(E)=7.712 E(BOND)=536.464 E(ANGL)=255.788 | | E(DIHE)=2031.151 E(IMPR)=59.451 E(VDW )=1222.404 E(ELEC)=-18422.128 | | E(HARM)=0.000 E(CDIH)=4.032 E(NCS )=0.000 E(NOE )=47.445 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=14.189 E(kin)=6.343 temperature=0.539 | | Etotal =13.332 grad(E)=0.272 E(BOND)=6.494 E(ANGL)=5.597 | | E(DIHE)=2.758 E(IMPR)=1.768 E(VDW )=24.769 E(ELEC)=36.038 | | E(HARM)=0.000 E(CDIH)=0.475 E(NCS )=0.000 E(NOE )=1.121 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-13891.850 E(kin)=316.928 temperature=26.938 | | Etotal =-14208.777 grad(E)=8.161 E(BOND)=542.602 E(ANGL)=264.550 | | E(DIHE)=2028.661 E(IMPR)=61.207 E(VDW )=1178.570 E(ELEC)=-18336.520 | | E(HARM)=0.000 E(CDIH)=3.837 E(NCS )=0.000 E(NOE )=48.315 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=101.674 E(kin)=23.902 temperature=2.032 | | Etotal =80.089 grad(E)=0.705 E(BOND)=12.516 E(ANGL)=13.330 | | E(DIHE)=3.354 E(IMPR)=2.905 E(VDW )=47.667 E(ELEC)=99.030 | | E(HARM)=0.000 E(CDIH)=0.545 E(NCS )=0.000 E(NOE )=1.434 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 530368 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-13983.058 E(kin)=300.867 temperature=25.573 | | Etotal =-14283.926 grad(E)=7.450 E(BOND)=535.783 E(ANGL)=255.347 | | E(DIHE)=2030.520 E(IMPR)=62.523 E(VDW )=1201.647 E(ELEC)=-18420.710 | | E(HARM)=0.000 E(CDIH)=4.630 E(NCS )=0.000 E(NOE )=46.334 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13983.530 E(kin)=294.056 temperature=24.994 | | Etotal =-14277.586 grad(E)=7.606 E(BOND)=533.576 E(ANGL)=255.971 | | E(DIHE)=2032.724 E(IMPR)=60.395 E(VDW )=1228.552 E(ELEC)=-18439.068 | | E(HARM)=0.000 E(CDIH)=3.565 E(NCS )=0.000 E(NOE )=46.697 | | 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)=2.155 E(kin)=4.836 temperature=0.411 | | Etotal =5.121 grad(E)=0.175 E(BOND)=5.620 E(ANGL)=3.935 | | E(DIHE)=1.967 E(IMPR)=1.600 E(VDW )=14.902 E(ELEC)=15.462 | | E(HARM)=0.000 E(CDIH)=0.568 E(NCS )=0.000 E(NOE )=1.001 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-13922.410 E(kin)=309.304 temperature=26.290 | | Etotal =-14231.714 grad(E)=7.976 E(BOND)=539.594 E(ANGL)=261.691 | | E(DIHE)=2030.015 E(IMPR)=60.937 E(VDW )=1195.231 E(ELEC)=-18370.703 | | E(HARM)=0.000 E(CDIH)=3.746 E(NCS )=0.000 E(NOE )=47.776 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=93.601 E(kin)=22.471 temperature=1.910 | | Etotal =73.055 grad(E)=0.640 E(BOND)=11.536 E(ANGL)=11.831 | | E(DIHE)=3.530 E(IMPR)=2.574 E(VDW )=46.302 E(ELEC)=94.628 | | E(HARM)=0.000 E(CDIH)=0.568 E(NCS )=0.000 E(NOE )=1.512 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 531381 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-13962.789 E(kin)=284.434 temperature=24.176 | | Etotal =-14247.223 grad(E)=7.981 E(BOND)=546.554 E(ANGL)=267.423 | | E(DIHE)=2027.693 E(IMPR)=62.492 E(VDW )=1173.432 E(ELEC)=-18377.865 | | E(HARM)=0.000 E(CDIH)=3.740 E(NCS )=0.000 E(NOE )=49.307 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13976.292 E(kin)=291.421 temperature=24.770 | | Etotal =-14267.713 grad(E)=7.661 E(BOND)=534.778 E(ANGL)=257.864 | | E(DIHE)=2028.356 E(IMPR)=61.049 E(VDW )=1178.347 E(ELEC)=-18378.655 | | E(HARM)=0.000 E(CDIH)=3.724 E(NCS )=0.000 E(NOE )=46.823 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=5.645 E(kin)=4.074 temperature=0.346 | | Etotal =8.027 grad(E)=0.145 E(BOND)=5.631 E(ANGL)=3.835 | | E(DIHE)=1.600 E(IMPR)=1.433 E(VDW )=6.671 E(ELEC)=11.432 | | E(HARM)=0.000 E(CDIH)=0.507 E(NCS )=0.000 E(NOE )=1.862 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-13935.880 E(kin)=304.833 temperature=25.910 | | Etotal =-14240.714 grad(E)=7.897 E(BOND)=538.390 E(ANGL)=260.734 | | E(DIHE)=2029.600 E(IMPR)=60.965 E(VDW )=1191.010 E(ELEC)=-18372.691 | | E(HARM)=0.000 E(CDIH)=3.741 E(NCS )=0.000 E(NOE )=47.538 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=84.399 E(kin)=21.043 temperature=1.789 | | Etotal =65.283 grad(E)=0.576 E(BOND)=10.587 E(ANGL)=10.555 | | E(DIHE)=3.241 E(IMPR)=2.342 E(VDW )=40.896 E(ELEC)=82.222 | | E(HARM)=0.000 E(CDIH)=0.553 E(NCS )=0.000 E(NOE )=1.659 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 10.43382 -13.49376 -16.85971 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= 11841 --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-14247.223 grad(E)=7.981 E(BOND)=546.554 E(ANGL)=267.423 | | E(DIHE)=2027.693 E(IMPR)=62.492 E(VDW )=1173.432 E(ELEC)=-18377.865 | | E(HARM)=0.000 E(CDIH)=3.740 E(NCS )=0.000 E(NOE )=49.307 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.0000 ----------------------- | Etotal =-14255.030 grad(E)=7.635 E(BOND)=542.630 E(ANGL)=263.801 | | E(DIHE)=2027.642 E(IMPR)=61.942 E(VDW )=1173.347 E(ELEC)=-18377.403 | | E(HARM)=0.000 E(CDIH)=3.724 E(NCS )=0.000 E(NOE )=49.288 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 3 ------ stepsize= 0.0001 ----------------------- | Etotal =-14309.645 grad(E)=4.845 E(BOND)=513.688 E(ANGL)=238.775 | | E(DIHE)=2027.228 E(IMPR)=58.459 E(VDW )=1172.699 E(ELEC)=-18373.248 | | E(HARM)=0.000 E(CDIH)=3.630 E(NCS )=0.000 E(NOE )=49.125 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0001 ----------------------- | Etotal =-14338.769 grad(E)=4.107 E(BOND)=492.166 E(ANGL)=226.718 | | E(DIHE)=2026.799 E(IMPR)=58.081 E(VDW )=1172.145 E(ELEC)=-18367.264 | | E(HARM)=0.000 E(CDIH)=3.672 E(NCS )=0.000 E(NOE )=48.915 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0002 ----------------------- | Etotal =-14357.682 grad(E)=5.520 E(BOND)=477.468 E(ANGL)=219.045 | | E(DIHE)=2027.252 E(IMPR)=63.294 E(VDW )=1170.860 E(ELEC)=-18367.776 | | E(HARM)=0.000 E(CDIH)=3.433 E(NCS )=0.000 E(NOE )=48.743 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= 0.0000 ----------------------- | Etotal =-14358.641 grad(E)=4.466 E(BOND)=479.171 E(ANGL)=220.159 | | E(DIHE)=2027.156 E(IMPR)=59.245 E(VDW )=1171.072 E(ELEC)=-18367.684 | | E(HARM)=0.000 E(CDIH)=3.469 E(NCS )=0.000 E(NOE )=48.771 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0002 ----------------------- | Etotal =-14381.080 grad(E)=2.214 E(BOND)=473.131 E(ANGL)=214.163 | | E(DIHE)=2027.592 E(IMPR)=53.039 E(VDW )=1169.559 E(ELEC)=-18370.499 | | E(HARM)=0.000 E(CDIH)=3.335 E(NCS )=0.000 E(NOE )=48.602 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= 0.0000 ----------------------- | Etotal =-14381.460 grad(E)=2.453 E(BOND)=473.482 E(ANGL)=213.825 | | E(DIHE)=2027.668 E(IMPR)=53.215 E(VDW )=1169.362 E(ELEC)=-18370.917 | | E(HARM)=0.000 E(CDIH)=3.324 E(NCS )=0.000 E(NOE )=48.581 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= 0.0002 ----------------------- | Etotal =-14390.441 grad(E)=2.078 E(BOND)=470.461 E(ANGL)=212.202 | | E(DIHE)=2027.376 E(IMPR)=51.775 E(VDW )=1168.718 E(ELEC)=-18372.790 | | E(HARM)=0.000 E(CDIH)=3.391 E(NCS )=0.000 E(NOE )=48.425 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 10 ------ stepsize= 0.0001 ----------------------- | Etotal =-14391.359 grad(E)=2.786 E(BOND)=469.794 E(ANGL)=211.893 | | E(DIHE)=2027.276 E(IMPR)=53.024 E(VDW )=1168.460 E(ELEC)=-18373.610 | | E(HARM)=0.000 E(CDIH)=3.441 E(NCS )=0.000 E(NOE )=48.362 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= 0.0002 ----------------------- | Etotal =-14402.784 grad(E)=2.267 E(BOND)=467.104 E(ANGL)=210.500 | | E(DIHE)=2026.749 E(IMPR)=51.237 E(VDW )=1167.172 E(ELEC)=-18377.110 | | E(HARM)=0.000 E(CDIH)=3.501 E(NCS )=0.000 E(NOE )=48.063 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= 0.0000 ----------------------- | Etotal =-14403.064 grad(E)=2.631 E(BOND)=467.115 E(ANGL)=210.539 | | E(DIHE)=2026.662 E(IMPR)=51.871 E(VDW )=1166.963 E(ELEC)=-18377.749 | | E(HARM)=0.000 E(CDIH)=3.518 E(NCS )=0.000 E(NOE )=48.016 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= 0.0003 ----------------------- | Etotal =-14414.148 grad(E)=2.111 E(BOND)=465.937 E(ANGL)=207.623 | | E(DIHE)=2026.841 E(IMPR)=51.542 E(VDW )=1165.383 E(ELEC)=-18382.336 | | E(HARM)=0.000 E(CDIH)=3.147 E(NCS )=0.000 E(NOE )=47.714 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= 0.0000 ----------------------- | Etotal =-14414.191 grad(E)=2.243 E(BOND)=466.040 E(ANGL)=207.559 | | E(DIHE)=2026.863 E(IMPR)=51.864 E(VDW )=1165.294 E(ELEC)=-18382.636 | | E(HARM)=0.000 E(CDIH)=3.128 E(NCS )=0.000 E(NOE )=47.698 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 15 ------ stepsize= 0.0003 ----------------------- | Etotal =-14423.109 grad(E)=2.486 E(BOND)=466.055 E(ANGL)=204.812 | | E(DIHE)=2027.342 E(IMPR)=51.729 E(VDW )=1164.110 E(ELEC)=-18387.740 | | E(HARM)=0.000 E(CDIH)=3.021 E(NCS )=0.000 E(NOE )=47.563 | | 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= 16 ------ stepsize= 0.0000 ----------------------- | Etotal =-14423.204 grad(E)=2.758 E(BOND)=466.297 E(ANGL)=204.636 | | E(DIHE)=2027.404 E(IMPR)=52.222 E(VDW )=1163.996 E(ELEC)=-18388.322 | | E(HARM)=0.000 E(CDIH)=3.011 E(NCS )=0.000 E(NOE )=47.551 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 17 ------ stepsize= 0.0002 ----------------------- | Etotal =-14431.982 grad(E)=2.698 E(BOND)=467.755 E(ANGL)=202.994 | | E(DIHE)=2027.367 E(IMPR)=52.426 E(VDW )=1162.900 E(ELEC)=-18395.955 | | E(HARM)=0.000 E(CDIH)=3.044 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 | ------------------------------------------------------------------------------- --------------- cycle= 18 ------ stepsize= 0.0000 ----------------------- | Etotal =-14431.988 grad(E)=2.628 E(BOND)=467.676 E(ANGL)=203.005 | | E(DIHE)=2027.367 E(IMPR)=52.271 E(VDW )=1162.922 E(ELEC)=-18395.760 | | E(HARM)=0.000 E(CDIH)=3.043 E(NCS )=0.000 E(NOE )=47.488 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 19 ------ stepsize= 0.0002 ----------------------- | Etotal =-14442.415 grad(E)=1.723 E(BOND)=467.871 E(ANGL)=203.351 | | E(DIHE)=2027.023 E(IMPR)=50.818 E(VDW )=1161.848 E(ELEC)=-18403.891 | | E(HARM)=0.000 E(CDIH)=3.146 E(NCS )=0.000 E(NOE )=47.420 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 20 ------ stepsize= 0.0001 ----------------------- | Etotal =-14443.503 grad(E)=2.197 E(BOND)=468.975 E(ANGL)=204.264 | | E(DIHE)=2026.922 E(IMPR)=51.702 E(VDW )=1161.505 E(ELEC)=-18407.489 | | E(HARM)=0.000 E(CDIH)=3.215 E(NCS )=0.000 E(NOE )=47.402 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 21 ------ stepsize= 0.0003 ----------------------- | Etotal =-14453.602 grad(E)=1.475 E(BOND)=468.863 E(ANGL)=203.929 | | E(DIHE)=2027.198 E(IMPR)=50.278 E(VDW )=1160.546 E(ELEC)=-18414.533 | | E(HARM)=0.000 E(CDIH)=2.969 E(NCS )=0.000 E(NOE )=47.148 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 22 ------ stepsize= 0.0001 ----------------------- | Etotal =-14454.304 grad(E)=1.832 E(BOND)=469.931 E(ANGL)=204.327 | | E(DIHE)=2027.311 E(IMPR)=50.743 E(VDW )=1160.335 E(ELEC)=-18416.936 | | E(HARM)=0.000 E(CDIH)=2.916 E(NCS )=0.000 E(NOE )=47.069 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 23 ------ stepsize= 0.0004 ----------------------- | Etotal =-14457.760 grad(E)=3.046 E(BOND)=470.314 E(ANGL)=204.089 | | E(DIHE)=2027.254 E(IMPR)=53.162 E(VDW )=1159.302 E(ELEC)=-18421.419 | | E(HARM)=0.000 E(CDIH)=2.961 E(NCS )=0.000 E(NOE )=46.577 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 24 ------ stepsize= -0.0001 ----------------------- | Etotal =-14459.178 grad(E)=1.872 E(BOND)=469.522 E(ANGL)=203.805 | | E(DIHE)=2027.258 E(IMPR)=50.801 E(VDW )=1159.603 E(ELEC)=-18419.851 | | E(HARM)=0.000 E(CDIH)=2.939 E(NCS )=0.000 E(NOE )=46.745 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 25 ------ stepsize= 0.0002 ----------------------- | Etotal =-14463.034 grad(E)=2.263 E(BOND)=469.037 E(ANGL)=203.752 | | E(DIHE)=2026.966 E(IMPR)=51.201 E(VDW )=1158.989 E(ELEC)=-18422.326 | | E(HARM)=0.000 E(CDIH)=2.995 E(NCS )=0.000 E(NOE )=46.353 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 26 ------ stepsize= 0.0000 ----------------------- | Etotal =-14463.210 grad(E)=1.843 E(BOND)=468.961 E(ANGL)=203.667 | | E(DIHE)=2027.013 E(IMPR)=50.571 E(VDW )=1159.077 E(ELEC)=-18421.899 | | E(HARM)=0.000 E(CDIH)=2.981 E(NCS )=0.000 E(NOE )=46.419 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 27 ------ stepsize= 0.0002 ----------------------- | Etotal =-14468.869 grad(E)=1.367 E(BOND)=467.888 E(ANGL)=203.494 | | E(DIHE)=2026.818 E(IMPR)=49.738 E(VDW )=1158.665 E(ELEC)=-18424.548 | | E(HARM)=0.000 E(CDIH)=2.950 E(NCS )=0.000 E(NOE )=46.126 | | 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= 28 ------ stepsize= 0.0002 ----------------------- | Etotal =-14470.299 grad(E)=1.973 E(BOND)=467.864 E(ANGL)=203.960 | | E(DIHE)=2026.686 E(IMPR)=50.588 E(VDW )=1158.461 E(ELEC)=-18426.704 | | E(HARM)=0.000 E(CDIH)=2.945 E(NCS )=0.000 E(NOE )=45.901 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 29 ------ stepsize= 0.0003 ----------------------- | Etotal =-14475.852 grad(E)=2.292 E(BOND)=467.651 E(ANGL)=204.518 | | E(DIHE)=2026.281 E(IMPR)=51.985 E(VDW )=1157.932 E(ELEC)=-18432.678 | | E(HARM)=0.000 E(CDIH)=2.875 E(NCS )=0.000 E(NOE )=45.585 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 30 ------ stepsize= -0.0001 ----------------------- | Etotal =-14476.125 grad(E)=1.850 E(BOND)=467.377 E(ANGL)=204.248 | | E(DIHE)=2026.344 E(IMPR)=51.021 E(VDW )=1157.980 E(ELEC)=-18431.615 | | E(HARM)=0.000 E(CDIH)=2.882 E(NCS )=0.000 E(NOE )=45.635 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 31 ------ stepsize= 0.0003 ----------------------- | Etotal =-14480.047 grad(E)=1.791 E(BOND)=467.508 E(ANGL)=204.247 | | E(DIHE)=2026.147 E(IMPR)=50.818 E(VDW )=1157.639 E(ELEC)=-18434.989 | | E(HARM)=0.000 E(CDIH)=3.036 E(NCS )=0.000 E(NOE )=45.546 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 32 ------ stepsize= 0.0000 ----------------------- | Etotal =-14480.275 grad(E)=1.409 E(BOND)=467.237 E(ANGL)=204.125 | | E(DIHE)=2026.179 E(IMPR)=50.296 E(VDW )=1157.677 E(ELEC)=-18434.349 | | E(HARM)=0.000 E(CDIH)=3.001 E(NCS )=0.000 E(NOE )=45.560 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 33 ------ stepsize= 0.0002 ----------------------- | Etotal =-14483.652 grad(E)=0.977 E(BOND)=466.354 E(ANGL)=203.591 | | E(DIHE)=2026.141 E(IMPR)=49.171 E(VDW )=1157.705 E(ELEC)=-18435.328 | | E(HARM)=0.000 E(CDIH)=3.158 E(NCS )=0.000 E(NOE )=45.556 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 34 ------ stepsize= 0.0001 ----------------------- | Etotal =-14484.311 grad(E)=1.331 E(BOND)=466.275 E(ANGL)=203.547 | | E(DIHE)=2026.139 E(IMPR)=49.105 E(VDW )=1157.770 E(ELEC)=-18435.990 | | E(HARM)=0.000 E(CDIH)=3.284 E(NCS )=0.000 E(NOE )=45.560 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 35 ------ stepsize= 0.0003 ----------------------- | Etotal =-14488.872 grad(E)=1.346 E(BOND)=465.479 E(ANGL)=202.816 | | E(DIHE)=2025.719 E(IMPR)=49.208 E(VDW )=1158.402 E(ELEC)=-18439.141 | | E(HARM)=0.000 E(CDIH)=3.110 E(NCS )=0.000 E(NOE )=45.535 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 36 ------ stepsize= 0.0001 ----------------------- | Etotal =-14489.218 grad(E)=1.769 E(BOND)=465.602 E(ANGL)=202.836 | | E(DIHE)=2025.589 E(IMPR)=49.761 E(VDW )=1158.679 E(ELEC)=-18440.275 | | E(HARM)=0.000 E(CDIH)=3.058 E(NCS )=0.000 E(NOE )=45.532 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 37 ------ stepsize= 0.0003 ----------------------- | Etotal =-14491.089 grad(E)=2.800 E(BOND)=467.039 E(ANGL)=203.994 | | E(DIHE)=2025.255 E(IMPR)=51.749 E(VDW )=1159.883 E(ELEC)=-18447.445 | | E(HARM)=0.000 E(CDIH)=2.864 E(NCS )=0.000 E(NOE )=45.573 | | 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= 38 ------ stepsize= -0.0001 ----------------------- | Etotal =-14492.249 grad(E)=1.595 E(BOND)=466.242 E(ANGL)=203.346 | | E(DIHE)=2025.373 E(IMPR)=49.638 E(VDW )=1159.377 E(ELEC)=-18444.711 | | E(HARM)=0.000 E(CDIH)=2.933 E(NCS )=0.000 E(NOE )=45.551 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 39 ------ stepsize= 0.0002 ----------------------- | Etotal =-14495.812 grad(E)=1.039 E(BOND)=466.759 E(ANGL)=203.508 | | E(DIHE)=2025.180 E(IMPR)=49.369 E(VDW )=1160.050 E(ELEC)=-18449.217 | | E(HARM)=0.000 E(CDIH)=2.942 E(NCS )=0.000 E(NOE )=45.596 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 40 ------ stepsize= 0.0001 ----------------------- | Etotal =-14496.673 grad(E)=1.370 E(BOND)=467.829 E(ANGL)=204.012 | | E(DIHE)=2025.067 E(IMPR)=49.925 E(VDW )=1160.654 E(ELEC)=-18452.762 | | E(HARM)=0.000 E(CDIH)=2.963 E(NCS )=0.000 E(NOE )=45.640 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 41 ------ stepsize= 0.0003 ----------------------- | Etotal =-14500.211 grad(E)=1.205 E(BOND)=468.036 E(ANGL)=203.521 | | E(DIHE)=2025.172 E(IMPR)=49.453 E(VDW )=1161.908 E(ELEC)=-18457.105 | | E(HARM)=0.000 E(CDIH)=3.107 E(NCS )=0.000 E(NOE )=45.697 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 42 ------ stepsize= 0.0000 ----------------------- | Etotal =-14500.238 grad(E)=1.312 E(BOND)=468.141 E(ANGL)=203.528 | | E(DIHE)=2025.191 E(IMPR)=49.554 E(VDW )=1162.036 E(ELEC)=-18457.514 | | E(HARM)=0.000 E(CDIH)=3.123 E(NCS )=0.000 E(NOE )=45.704 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 43 ------ stepsize= 0.0003 ----------------------- | Etotal =-14503.068 grad(E)=1.779 E(BOND)=467.799 E(ANGL)=202.938 | | E(DIHE)=2024.724 E(IMPR)=50.025 E(VDW )=1163.740 E(ELEC)=-18461.214 | | E(HARM)=0.000 E(CDIH)=3.219 E(NCS )=0.000 E(NOE )=45.702 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 44 ------ stepsize= 0.0000 ----------------------- | Etotal =-14503.119 grad(E)=1.562 E(BOND)=467.743 E(ANGL)=202.952 | | E(DIHE)=2024.776 E(IMPR)=49.754 E(VDW )=1163.528 E(ELEC)=-18460.779 | | E(HARM)=0.000 E(CDIH)=3.206 E(NCS )=0.000 E(NOE )=45.701 | | 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= 45 ------ stepsize= 0.0002 ----------------------- | Etotal =-14505.615 grad(E)=1.414 E(BOND)=467.999 E(ANGL)=202.793 | | E(DIHE)=2024.641 E(IMPR)=49.331 E(VDW )=1165.240 E(ELEC)=-18464.543 | | E(HARM)=0.000 E(CDIH)=3.253 E(NCS )=0.000 E(NOE )=45.670 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 46 ------ stepsize= 0.0000 ----------------------- | Etotal =-14505.661 grad(E)=1.233 E(BOND)=467.899 E(ANGL)=202.773 | | E(DIHE)=2024.653 E(IMPR)=49.166 E(VDW )=1165.030 E(ELEC)=-18464.100 | | E(HARM)=0.000 E(CDIH)=3.247 E(NCS )=0.000 E(NOE )=45.673 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 47 ------ stepsize= 0.0002 ----------------------- | Etotal =-14507.990 grad(E)=0.879 E(BOND)=468.228 E(ANGL)=202.557 | | E(DIHE)=2024.913 E(IMPR)=48.654 E(VDW )=1166.015 E(ELEC)=-18467.250 | | E(HARM)=0.000 E(CDIH)=3.245 E(NCS )=0.000 E(NOE )=45.647 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 48 ------ stepsize= 0.0002 ----------------------- | Etotal =-14508.676 grad(E)=1.245 E(BOND)=468.997 E(ANGL)=202.666 | | E(DIHE)=2025.168 E(IMPR)=48.751 E(VDW )=1166.961 E(ELEC)=-18470.112 | | E(HARM)=0.000 E(CDIH)=3.264 E(NCS )=0.000 E(NOE )=45.628 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 49 ------ stepsize= 0.0003 ----------------------- | Etotal =-14510.605 grad(E)=1.907 E(BOND)=469.367 E(ANGL)=202.262 | | E(DIHE)=2025.561 E(IMPR)=49.579 E(VDW )=1169.123 E(ELEC)=-18475.251 | | E(HARM)=0.000 E(CDIH)=3.168 E(NCS )=0.000 E(NOE )=45.587 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 50 ------ stepsize= -0.0001 ----------------------- | Etotal =-14510.893 grad(E)=1.363 E(BOND)=469.128 E(ANGL)=202.280 | | E(DIHE)=2025.451 E(IMPR)=48.825 E(VDW )=1168.530 E(ELEC)=-18473.894 | | E(HARM)=0.000 E(CDIH)=3.191 E(NCS )=0.000 E(NOE )=45.596 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 51 ------ stepsize= 0.0002 ----------------------- | Etotal =-14513.691 grad(E)=0.917 E(BOND)=468.353 E(ANGL)=201.383 | | E(DIHE)=2025.686 E(IMPR)=48.442 E(VDW )=1170.273 E(ELEC)=-18476.539 | | E(HARM)=0.000 E(CDIH)=3.133 E(NCS )=0.000 E(NOE )=45.577 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 52 ------ stepsize= 0.0001 ----------------------- | Etotal =-14513.898 grad(E)=1.145 E(BOND)=468.326 E(ANGL)=201.221 | | E(DIHE)=2025.779 E(IMPR)=48.634 E(VDW )=1170.920 E(ELEC)=-18477.475 | | E(HARM)=0.000 E(CDIH)=3.123 E(NCS )=0.000 E(NOE )=45.573 | | 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= 53 ------ stepsize= 0.0003 ----------------------- | Etotal =-14515.863 grad(E)=1.372 E(BOND)=467.195 E(ANGL)=200.268 | | E(DIHE)=2025.991 E(IMPR)=49.095 E(VDW )=1172.601 E(ELEC)=-18479.832 | | E(HARM)=0.000 E(CDIH)=3.232 E(NCS )=0.000 E(NOE )=45.587 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 54 ------ stepsize= 0.0000 ----------------------- | Etotal =-14515.872 grad(E)=1.280 E(BOND)=467.237 E(ANGL)=200.312 | | E(DIHE)=2025.976 E(IMPR)=48.985 E(VDW )=1172.487 E(ELEC)=-18479.678 | | E(HARM)=0.000 E(CDIH)=3.224 E(NCS )=0.000 E(NOE )=45.586 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 55 ------ stepsize= 0.0002 ----------------------- | Etotal =-14517.541 grad(E)=1.133 E(BOND)=466.706 E(ANGL)=199.690 | | E(DIHE)=2026.135 E(IMPR)=48.926 E(VDW )=1174.216 E(ELEC)=-18482.185 | | E(HARM)=0.000 E(CDIH)=3.375 E(NCS )=0.000 E(NOE )=45.595 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 56 ------ stepsize= 0.0000 ----------------------- | Etotal =-14517.582 grad(E)=0.966 E(BOND)=466.713 E(ANGL)=199.737 | | E(DIHE)=2026.112 E(IMPR)=48.782 E(VDW )=1173.979 E(ELEC)=-18481.850 | | E(HARM)=0.000 E(CDIH)=3.352 E(NCS )=0.000 E(NOE )=45.593 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 57 ------ stepsize= 0.0002 ----------------------- | Etotal =-14519.031 grad(E)=0.676 E(BOND)=466.706 E(ANGL)=199.749 | | E(DIHE)=2025.930 E(IMPR)=48.603 E(VDW )=1174.933 E(ELEC)=-18483.853 | | E(HARM)=0.000 E(CDIH)=3.319 E(NCS )=0.000 E(NOE )=45.581 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 58 ------ stepsize= 0.0002 ----------------------- | Etotal =-14519.517 grad(E)=0.942 E(BOND)=467.010 E(ANGL)=199.955 | | E(DIHE)=2025.775 E(IMPR)=48.818 E(VDW )=1175.917 E(ELEC)=-18485.862 | | E(HARM)=0.000 E(CDIH)=3.297 E(NCS )=0.000 E(NOE )=45.573 | | 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= 59 ------ stepsize= 0.0004 ----------------------- | Etotal =-14521.563 grad(E)=0.888 E(BOND)=467.074 E(ANGL)=200.016 | | E(DIHE)=2025.902 E(IMPR)=48.477 E(VDW )=1178.038 E(ELEC)=-18489.870 | | E(HARM)=0.000 E(CDIH)=3.207 E(NCS )=0.000 E(NOE )=45.592 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 60 ------ stepsize= 0.0000 ----------------------- | Etotal =-14521.587 grad(E)=0.988 E(BOND)=467.150 E(ANGL)=200.068 | | E(DIHE)=2025.924 E(IMPR)=48.529 E(VDW )=1178.301 E(ELEC)=-18490.353 | | E(HARM)=0.000 E(CDIH)=3.198 E(NCS )=0.000 E(NOE )=45.595 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 61 ------ stepsize= 0.0004 ----------------------- | Etotal =-14523.298 grad(E)=1.400 E(BOND)=467.014 E(ANGL)=199.781 | | E(DIHE)=2025.836 E(IMPR)=48.723 E(VDW )=1181.059 E(ELEC)=-18494.552 | | E(HARM)=0.000 E(CDIH)=3.173 E(NCS )=0.000 E(NOE )=45.669 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 62 ------ stepsize= -0.0001 ----------------------- | Etotal =-14523.351 grad(E)=1.184 E(BOND)=466.958 E(ANGL)=199.770 | | E(DIHE)=2025.846 E(IMPR)=48.535 E(VDW )=1180.642 E(ELEC)=-18493.931 | | E(HARM)=0.000 E(CDIH)=3.172 E(NCS )=0.000 E(NOE )=45.657 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 63 ------ stepsize= 0.0002 ----------------------- | Etotal =-14524.507 grad(E)=1.267 E(BOND)=467.606 E(ANGL)=199.654 | | E(DIHE)=2025.727 E(IMPR)=48.423 E(VDW )=1183.119 E(ELEC)=-18497.912 | | E(HARM)=0.000 E(CDIH)=3.180 E(NCS )=0.000 E(NOE )=45.697 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 64 ------ stepsize= -0.0001 ----------------------- | Etotal =-14524.663 grad(E)=0.894 E(BOND)=467.352 E(ANGL)=199.629 | | E(DIHE)=2025.753 E(IMPR)=48.161 E(VDW )=1182.475 E(ELEC)=-18496.894 | | E(HARM)=0.000 E(CDIH)=3.175 E(NCS )=0.000 E(NOE )=45.685 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 65 ------ stepsize= 0.0002 ----------------------- | Etotal =-14525.838 grad(E)=0.638 E(BOND)=467.769 E(ANGL)=199.314 | | E(DIHE)=2025.761 E(IMPR)=48.103 E(VDW )=1183.498 E(ELEC)=-18499.105 | | E(HARM)=0.000 E(CDIH)=3.158 E(NCS )=0.000 E(NOE )=45.664 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 66 ------ stepsize= 0.0002 ----------------------- | Etotal =-14526.401 grad(E)=0.891 E(BOND)=468.701 E(ANGL)=199.101 | | E(DIHE)=2025.781 E(IMPR)=48.368 E(VDW )=1184.879 E(ELEC)=-18502.024 | | E(HARM)=0.000 E(CDIH)=3.154 E(NCS )=0.000 E(NOE )=45.640 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 67 ------ stepsize= 0.0004 ----------------------- | Etotal =-14527.642 grad(E)=1.358 E(BOND)=469.599 E(ANGL)=198.976 | | E(DIHE)=2025.894 E(IMPR)=49.045 E(VDW )=1187.390 E(ELEC)=-18507.473 | | E(HARM)=0.000 E(CDIH)=3.275 E(NCS )=0.000 E(NOE )=45.653 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 68 ------ stepsize= -0.0001 ----------------------- | Etotal =-14527.748 grad(E)=1.043 E(BOND)=469.326 E(ANGL)=198.955 | | E(DIHE)=2025.867 E(IMPR)=48.659 E(VDW )=1186.830 E(ELEC)=-18506.280 | | E(HARM)=0.000 E(CDIH)=3.247 E(NCS )=0.000 E(NOE )=45.649 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 69 ------ stepsize= 0.0002 ----------------------- | Etotal =-14529.323 grad(E)=0.731 E(BOND)=469.450 E(ANGL)=199.016 | | E(DIHE)=2025.780 E(IMPR)=48.411 E(VDW )=1188.847 E(ELEC)=-18509.837 | | E(HARM)=0.000 E(CDIH)=3.314 E(NCS )=0.000 E(NOE )=45.697 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 70 ------ stepsize= 0.0000 ----------------------- | Etotal =-14529.370 grad(E)=0.853 E(BOND)=469.556 E(ANGL)=199.076 | | E(DIHE)=2025.764 E(IMPR)=48.491 E(VDW )=1189.267 E(ELEC)=-18510.561 | | E(HARM)=0.000 E(CDIH)=3.330 E(NCS )=0.000 E(NOE )=45.708 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 71 ------ stepsize= 0.0003 ----------------------- | Etotal =-14530.840 grad(E)=0.624 E(BOND)=469.063 E(ANGL)=198.944 | | E(DIHE)=2025.530 E(IMPR)=48.550 E(VDW )=1190.873 E(ELEC)=-18512.728 | | E(HARM)=0.000 E(CDIH)=3.201 E(NCS )=0.000 E(NOE )=45.728 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 72 ------ stepsize= 0.0001 ----------------------- | Etotal =-14531.053 grad(E)=0.845 E(BOND)=468.983 E(ANGL)=198.999 | | E(DIHE)=2025.407 E(IMPR)=48.817 E(VDW )=1191.779 E(ELEC)=-18513.920 | | E(HARM)=0.000 E(CDIH)=3.141 E(NCS )=0.000 E(NOE )=45.742 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 73 ------ stepsize= 0.0004 ----------------------- | Etotal =-14532.391 grad(E)=1.063 E(BOND)=468.685 E(ANGL)=198.784 | | E(DIHE)=2025.611 E(IMPR)=48.687 E(VDW )=1194.375 E(ELEC)=-18517.354 | | E(HARM)=0.000 E(CDIH)=3.150 E(NCS )=0.000 E(NOE )=45.673 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 74 ------ stepsize= -0.0001 ----------------------- | Etotal =-14532.440 grad(E)=0.885 E(BOND)=468.663 E(ANGL)=198.774 | | E(DIHE)=2025.575 E(IMPR)=48.573 E(VDW )=1193.955 E(ELEC)=-18516.811 | | E(HARM)=0.000 E(CDIH)=3.147 E(NCS )=0.000 E(NOE )=45.682 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 75 ------ stepsize= 0.0003 ----------------------- | Etotal =-14533.241 grad(E)=1.360 E(BOND)=468.791 E(ANGL)=199.022 | | E(DIHE)=2025.750 E(IMPR)=48.684 E(VDW )=1196.121 E(ELEC)=-18520.480 | | E(HARM)=0.000 E(CDIH)=3.274 E(NCS )=0.000 E(NOE )=45.597 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 76 ------ stepsize= -0.0001 ----------------------- | Etotal =-14533.415 grad(E)=0.919 E(BOND)=468.671 E(ANGL)=198.897 | | E(DIHE)=2025.695 E(IMPR)=48.389 E(VDW )=1195.469 E(ELEC)=-18519.391 | | E(HARM)=0.000 E(CDIH)=3.233 E(NCS )=0.000 E(NOE )=45.621 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 77 ------ stepsize= 0.0002 ----------------------- | Etotal =-14534.418 grad(E)=0.740 E(BOND)=468.792 E(ANGL)=199.203 | | E(DIHE)=2025.569 E(IMPR)=48.352 E(VDW )=1197.026 E(ELEC)=-18522.234 | | E(HARM)=0.000 E(CDIH)=3.288 E(NCS )=0.000 E(NOE )=45.585 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 78 ------ stepsize= 0.0000 ----------------------- | Etotal =-14534.419 grad(E)=0.761 E(BOND)=468.802 E(ANGL)=199.216 | | E(DIHE)=2025.565 E(IMPR)=48.368 E(VDW )=1197.072 E(ELEC)=-18522.316 | | E(HARM)=0.000 E(CDIH)=3.290 E(NCS )=0.000 E(NOE )=45.585 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 79 ------ stepsize= 0.0002 ----------------------- | Etotal =-14535.427 grad(E)=0.546 E(BOND)=468.576 E(ANGL)=199.363 | | E(DIHE)=2025.404 E(IMPR)=48.176 E(VDW )=1198.170 E(ELEC)=-18523.946 | | E(HARM)=0.000 E(CDIH)=3.220 E(NCS )=0.000 E(NOE )=45.609 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 80 ------ stepsize= 0.0002 ----------------------- | Etotal =-14535.708 grad(E)=0.776 E(BOND)=468.568 E(ANGL)=199.624 | | E(DIHE)=2025.271 E(IMPR)=48.246 E(VDW )=1199.148 E(ELEC)=-18525.368 | | E(HARM)=0.000 E(CDIH)=3.169 E(NCS )=0.000 E(NOE )=45.634 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 81 ------ stepsize= 0.0004 ----------------------- | Etotal =-14536.592 grad(E)=1.214 E(BOND)=468.049 E(ANGL)=199.372 | | E(DIHE)=2025.115 E(IMPR)=48.598 E(VDW )=1201.084 E(ELEC)=-18527.675 | | E(HARM)=0.000 E(CDIH)=3.157 E(NCS )=0.000 E(NOE )=45.708 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 82 ------ stepsize= -0.0001 ----------------------- | Etotal =-14536.688 grad(E)=0.905 E(BOND)=468.114 E(ANGL)=199.391 | | E(DIHE)=2025.151 E(IMPR)=48.319 E(VDW )=1200.614 E(ELEC)=-18527.125 | | E(HARM)=0.000 E(CDIH)=3.158 E(NCS )=0.000 E(NOE )=45.689 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 83 ------ stepsize= 0.0002 ----------------------- | Etotal =-14537.823 grad(E)=0.644 E(BOND)=467.980 E(ANGL)=199.240 | | E(DIHE)=2025.111 E(IMPR)=48.124 E(VDW )=1202.038 E(ELEC)=-18529.211 | | E(HARM)=0.000 E(CDIH)=3.178 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 | ------------------------------------------------------------------------------- --------------- cycle= 84 ------ stepsize= 0.0000 ----------------------- | Etotal =-14537.852 grad(E)=0.744 E(BOND)=468.003 E(ANGL)=199.245 | | E(DIHE)=2025.105 E(IMPR)=48.179 E(VDW )=1202.308 E(ELEC)=-18529.598 | | E(HARM)=0.000 E(CDIH)=3.183 E(NCS )=0.000 E(NOE )=45.723 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 85 ------ stepsize= 0.0002 ----------------------- | Etotal =-14538.760 grad(E)=0.747 E(BOND)=468.389 E(ANGL)=199.316 | | E(DIHE)=2025.141 E(IMPR)=48.239 E(VDW )=1203.530 E(ELEC)=-18532.187 | | E(HARM)=0.000 E(CDIH)=3.127 E(NCS )=0.000 E(NOE )=45.685 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 86 ------ stepsize= 0.0000 ----------------------- | Etotal =-14538.781 grad(E)=0.869 E(BOND)=468.490 E(ANGL)=199.352 | | E(DIHE)=2025.148 E(IMPR)=48.327 E(VDW )=1203.750 E(ELEC)=-18532.645 | | E(HARM)=0.000 E(CDIH)=3.118 E(NCS )=0.000 E(NOE )=45.679 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 87 ------ stepsize= 0.0002 ----------------------- | Etotal =-14539.534 grad(E)=0.824 E(BOND)=469.408 E(ANGL)=199.705 | | E(DIHE)=2025.141 E(IMPR)=48.329 E(VDW )=1205.181 E(ELEC)=-18536.038 | | E(HARM)=0.000 E(CDIH)=3.111 E(NCS )=0.000 E(NOE )=45.628 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 88 ------ stepsize= 0.0000 ----------------------- | Etotal =-14539.562 grad(E)=0.680 E(BOND)=469.231 E(ANGL)=199.628 | | E(DIHE)=2025.141 E(IMPR)=48.239 E(VDW )=1204.951 E(ELEC)=-18535.499 | | E(HARM)=0.000 E(CDIH)=3.111 E(NCS )=0.000 E(NOE )=45.636 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 89 ------ stepsize= 0.0002 ----------------------- | Etotal =-14540.308 grad(E)=0.489 E(BOND)=469.301 E(ANGL)=199.322 | | E(DIHE)=2025.176 E(IMPR)=48.160 E(VDW )=1205.688 E(ELEC)=-18536.769 | | E(HARM)=0.000 E(CDIH)=3.188 E(NCS )=0.000 E(NOE )=45.626 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 90 ------ stepsize= 0.0002 ----------------------- | Etotal =-14540.638 grad(E)=0.700 E(BOND)=469.585 E(ANGL)=199.069 | | E(DIHE)=2025.230 E(IMPR)=48.292 E(VDW )=1206.620 E(ELEC)=-18538.340 | | E(HARM)=0.000 E(CDIH)=3.292 E(NCS )=0.000 E(NOE )=45.615 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 91 ------ stepsize= 0.0004 ----------------------- | Etotal =-14541.775 grad(E)=0.723 E(BOND)=469.362 E(ANGL)=198.314 | | E(DIHE)=2025.371 E(IMPR)=48.424 E(VDW )=1208.527 E(ELEC)=-18540.654 | | E(HARM)=0.000 E(CDIH)=3.268 E(NCS )=0.000 E(NOE )=45.614 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 92 ------ stepsize= 0.0000 ----------------------- | Etotal =-14541.779 grad(E)=0.767 E(BOND)=469.367 E(ANGL)=198.280 | | E(DIHE)=2025.380 E(IMPR)=48.462 E(VDW )=1208.646 E(ELEC)=-18540.796 | | E(HARM)=0.000 E(CDIH)=3.267 E(NCS )=0.000 E(NOE )=45.614 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 93 ------ stepsize= 0.0003 ----------------------- | Etotal =-14542.476 grad(E)=1.250 E(BOND)=469.462 E(ANGL)=198.667 | | E(DIHE)=2025.274 E(IMPR)=49.013 E(VDW )=1210.646 E(ELEC)=-18544.230 | | E(HARM)=0.000 E(CDIH)=3.079 E(NCS )=0.000 E(NOE )=45.613 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 94 ------ stepsize= -0.0001 ----------------------- | Etotal =-14542.601 grad(E)=0.874 E(BOND)=469.373 E(ANGL)=198.515 | | E(DIHE)=2025.302 E(IMPR)=48.659 E(VDW )=1210.078 E(ELEC)=-18543.269 | | E(HARM)=0.000 E(CDIH)=3.129 E(NCS )=0.000 E(NOE )=45.612 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 95 ------ stepsize= 0.0002 ----------------------- | Etotal =-14543.499 grad(E)=0.605 E(BOND)=469.473 E(ANGL)=199.154 | | E(DIHE)=2025.081 E(IMPR)=48.491 E(VDW )=1211.574 E(ELEC)=-18545.925 | | E(HARM)=0.000 E(CDIH)=3.038 E(NCS )=0.000 E(NOE )=45.615 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 96 ------ stepsize= 0.0000 ----------------------- | Etotal =-14543.507 grad(E)=0.661 E(BOND)=469.503 E(ANGL)=199.233 | | E(DIHE)=2025.059 E(IMPR)=48.520 E(VDW )=1211.730 E(ELEC)=-18546.198 | | E(HARM)=0.000 E(CDIH)=3.029 E(NCS )=0.000 E(NOE )=45.616 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 97 ------ stepsize= 0.0002 ----------------------- | Etotal =-14544.283 grad(E)=0.458 E(BOND)=469.404 E(ANGL)=199.473 | | E(DIHE)=2024.888 E(IMPR)=48.208 E(VDW )=1212.819 E(ELEC)=-18547.813 | | E(HARM)=0.000 E(CDIH)=3.104 E(NCS )=0.000 E(NOE )=45.633 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 98 ------ stepsize= 0.0002 ----------------------- | Etotal =-14544.547 grad(E)=0.631 E(BOND)=469.502 E(ANGL)=199.838 | | E(DIHE)=2024.720 E(IMPR)=48.058 E(VDW )=1213.938 E(ELEC)=-18549.445 | | E(HARM)=0.000 E(CDIH)=3.189 E(NCS )=0.000 E(NOE )=45.653 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 99 ------ stepsize= 0.0004 ----------------------- | Etotal =-14545.099 grad(E)=1.061 E(BOND)=468.888 E(ANGL)=199.178 | | E(DIHE)=2024.858 E(IMPR)=48.458 E(VDW )=1216.031 E(ELEC)=-18551.337 | | E(HARM)=0.000 E(CDIH)=3.140 E(NCS )=0.000 E(NOE )=45.686 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 100 ------ stepsize= -0.0001 ----------------------- | Etotal =-14545.216 grad(E)=0.724 E(BOND)=469.006 E(ANGL)=199.333 | | E(DIHE)=2024.815 E(IMPR)=48.175 E(VDW )=1215.407 E(ELEC)=-18550.780 | | E(HARM)=0.000 E(CDIH)=3.152 E(NCS )=0.000 E(NOE )=45.675 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 101 ------ stepsize= 0.0002 ----------------------- | Etotal =-14545.928 grad(E)=0.586 E(BOND)=468.612 E(ANGL)=198.882 | | E(DIHE)=2024.943 E(IMPR)=48.023 E(VDW )=1216.855 E(ELEC)=-18552.043 | | E(HARM)=0.000 E(CDIH)=3.086 E(NCS )=0.000 E(NOE )=45.714 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 102 ------ stepsize= 0.0000 ----------------------- | Etotal =-14545.930 grad(E)=0.623 E(BOND)=468.597 E(ANGL)=198.860 | | E(DIHE)=2024.952 E(IMPR)=48.036 E(VDW )=1216.951 E(ELEC)=-18552.127 | | E(HARM)=0.000 E(CDIH)=3.082 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 | ------------------------------------------------------------------------------- --------------- cycle= 103 ------ stepsize= 0.0002 ----------------------- | Etotal =-14546.621 grad(E)=0.558 E(BOND)=468.627 E(ANGL)=198.884 | | E(DIHE)=2024.864 E(IMPR)=48.039 E(VDW )=1218.085 E(ELEC)=-18554.007 | | E(HARM)=0.000 E(CDIH)=3.112 E(NCS )=0.000 E(NOE )=45.775 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 104 ------ stepsize= 0.0001 ----------------------- | Etotal =-14546.692 grad(E)=0.755 E(BOND)=468.704 E(ANGL)=198.938 | | E(DIHE)=2024.829 E(IMPR)=48.151 E(VDW )=1218.588 E(ELEC)=-18554.831 | | E(HARM)=0.000 E(CDIH)=3.128 E(NCS )=0.000 E(NOE )=45.801 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 105 ------ stepsize= 0.0002 ----------------------- | Etotal =-14547.247 grad(E)=0.875 E(BOND)=469.237 E(ANGL)=199.137 | | E(DIHE)=2024.831 E(IMPR)=48.181 E(VDW )=1220.281 E(ELEC)=-18557.965 | | E(HARM)=0.000 E(CDIH)=3.178 E(NCS )=0.000 E(NOE )=45.872 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 106 ------ stepsize= 0.0000 ----------------------- | Etotal =-14547.291 grad(E)=0.668 E(BOND)=469.093 E(ANGL)=199.075 | | E(DIHE)=2024.830 E(IMPR)=48.067 E(VDW )=1219.916 E(ELEC)=-18557.296 | | E(HARM)=0.000 E(CDIH)=3.167 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 | ------------------------------------------------------------------------------- --------------- cycle= 107 ------ stepsize= 0.0002 ----------------------- | Etotal =-14547.970 grad(E)=0.466 E(BOND)=469.312 E(ANGL)=198.818 | | E(DIHE)=2024.985 E(IMPR)=47.965 E(VDW )=1221.008 E(ELEC)=-18559.069 | | E(HARM)=0.000 E(CDIH)=3.139 E(NCS )=0.000 E(NOE )=45.872 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 108 ------ stepsize= 0.0001 ----------------------- | Etotal =-14548.140 grad(E)=0.646 E(BOND)=469.599 E(ANGL)=198.686 | | E(DIHE)=2025.118 E(IMPR)=48.048 E(VDW )=1221.901 E(ELEC)=-18560.499 | | E(HARM)=0.000 E(CDIH)=3.121 E(NCS )=0.000 E(NOE )=45.886 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 109 ------ stepsize= 0.0003 ----------------------- | Etotal =-14548.936 grad(E)=0.601 E(BOND)=469.728 E(ANGL)=198.361 | | E(DIHE)=2025.251 E(IMPR)=47.853 E(VDW )=1223.692 E(ELEC)=-18562.868 | | E(HARM)=0.000 E(CDIH)=3.140 E(NCS )=0.000 E(NOE )=45.907 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 110 ------ stepsize= 0.0000 ----------------------- | Etotal =-14548.936 grad(E)=0.603 E(BOND)=469.729 E(ANGL)=198.360 | | E(DIHE)=2025.252 E(IMPR)=47.853 E(VDW )=1223.699 E(ELEC)=-18562.878 | | E(HARM)=0.000 E(CDIH)=3.140 E(NCS )=0.000 E(NOE )=45.908 | | 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= 111 ------ stepsize= 0.0003 ----------------------- | Etotal =-14549.573 grad(E)=0.794 E(BOND)=469.893 E(ANGL)=198.146 | | E(DIHE)=2025.246 E(IMPR)=47.983 E(VDW )=1225.146 E(ELEC)=-18565.187 | | E(HARM)=0.000 E(CDIH)=3.234 E(NCS )=0.000 E(NOE )=45.967 | | 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= 112 ------ stepsize= 0.0000 ----------------------- | Etotal =-14549.578 grad(E)=0.730 E(BOND)=469.865 E(ANGL)=198.154 | | E(DIHE)=2025.246 E(IMPR)=47.945 E(VDW )=1225.032 E(ELEC)=-18565.008 | | E(HARM)=0.000 E(CDIH)=3.225 E(NCS )=0.000 E(NOE )=45.962 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 113 ------ stepsize= 0.0002 ----------------------- | Etotal =-14550.093 grad(E)=0.748 E(BOND)=470.291 E(ANGL)=198.108 | | E(DIHE)=2025.369 E(IMPR)=47.988 E(VDW )=1226.373 E(ELEC)=-18567.505 | | E(HARM)=0.000 E(CDIH)=3.258 E(NCS )=0.000 E(NOE )=46.026 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 114 ------ stepsize= 0.0000 ----------------------- | Etotal =-14550.114 grad(E)=0.614 E(BOND)=470.202 E(ANGL)=198.104 | | E(DIHE)=2025.347 E(IMPR)=47.911 E(VDW )=1226.150 E(ELEC)=-18567.096 | | E(HARM)=0.000 E(CDIH)=3.252 E(NCS )=0.000 E(NOE )=46.015 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 115 ------ stepsize= 0.0002 ----------------------- | Etotal =-14550.707 grad(E)=0.433 E(BOND)=470.381 E(ANGL)=197.947 | | E(DIHE)=2025.449 E(IMPR)=47.977 E(VDW )=1227.022 E(ELEC)=-18568.709 | | E(HARM)=0.000 E(CDIH)=3.183 E(NCS )=0.000 E(NOE )=46.042 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 116 ------ stepsize= 0.0002 ----------------------- | Etotal =-14550.988 grad(E)=0.593 E(BOND)=470.809 E(ANGL)=197.859 | | E(DIHE)=2025.586 E(IMPR)=48.208 E(VDW )=1228.178 E(ELEC)=-18570.813 | | E(HARM)=0.000 E(CDIH)=3.105 E(NCS )=0.000 E(NOE )=46.080 | | 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= 117 ------ stepsize= 0.0004 ----------------------- | Etotal =-14551.617 grad(E)=0.880 E(BOND)=470.587 E(ANGL)=197.639 | | E(DIHE)=2025.663 E(IMPR)=48.480 E(VDW )=1229.963 E(ELEC)=-18573.211 | | E(HARM)=0.000 E(CDIH)=3.163 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 | ------------------------------------------------------------------------------- --------------- cycle= 118 ------ stepsize= -0.0001 ----------------------- | Etotal =-14551.652 grad(E)=0.708 E(BOND)=470.596 E(ANGL)=197.656 | | E(DIHE)=2025.648 E(IMPR)=48.343 E(VDW )=1229.627 E(ELEC)=-18572.767 | | E(HARM)=0.000 E(CDIH)=3.150 E(NCS )=0.000 E(NOE )=46.095 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 119 ------ stepsize= 0.0002 ----------------------- | Etotal =-14552.303 grad(E)=0.567 E(BOND)=470.245 E(ANGL)=197.598 | | E(DIHE)=2025.674 E(IMPR)=48.175 E(VDW )=1231.031 E(ELEC)=-18574.348 | | E(HARM)=0.000 E(CDIH)=3.224 E(NCS )=0.000 E(NOE )=46.098 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 120 ------ stepsize= 0.0000 ----------------------- | Etotal =-14552.303 grad(E)=0.555 E(BOND)=470.248 E(ANGL)=197.597 | | E(DIHE)=2025.674 E(IMPR)=48.172 E(VDW )=1231.003 E(ELEC)=-18574.318 | | E(HARM)=0.000 E(CDIH)=3.222 E(NCS )=0.000 E(NOE )=46.098 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 121 ------ stepsize= 0.0002 ----------------------- | Etotal =-14552.845 grad(E)=0.423 E(BOND)=470.086 E(ANGL)=197.599 | | E(DIHE)=2025.687 E(IMPR)=48.061 E(VDW )=1231.841 E(ELEC)=-18575.385 | | E(HARM)=0.000 E(CDIH)=3.171 E(NCS )=0.000 E(NOE )=46.094 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 122 ------ stepsize= 0.0001 ----------------------- | Etotal =-14552.923 grad(E)=0.579 E(BOND)=470.070 E(ANGL)=197.641 | | E(DIHE)=2025.697 E(IMPR)=48.091 E(VDW )=1232.304 E(ELEC)=-18575.965 | | E(HARM)=0.000 E(CDIH)=3.147 E(NCS )=0.000 E(NOE )=46.093 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 123 ------ stepsize= 0.0003 ----------------------- | Etotal =-14553.297 grad(E)=0.920 E(BOND)=470.225 E(ANGL)=197.726 | | E(DIHE)=2025.751 E(IMPR)=48.101 E(VDW )=1233.603 E(ELEC)=-18577.947 | | E(HARM)=0.000 E(CDIH)=3.165 E(NCS )=0.000 E(NOE )=46.078 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 124 ------ stepsize= -0.0001 ----------------------- | Etotal =-14553.367 grad(E)=0.638 E(BOND)=470.149 E(ANGL)=197.680 | | E(DIHE)=2025.734 E(IMPR)=47.984 E(VDW )=1233.232 E(ELEC)=-18577.387 | | E(HARM)=0.000 E(CDIH)=3.159 E(NCS )=0.000 E(NOE )=46.082 | | 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= 125 ------ stepsize= 0.0002 ----------------------- | Etotal =-14553.884 grad(E)=0.483 E(BOND)=470.293 E(ANGL)=197.618 | | E(DIHE)=2025.724 E(IMPR)=47.958 E(VDW )=1234.162 E(ELEC)=-18578.912 | | E(HARM)=0.000 E(CDIH)=3.222 E(NCS )=0.000 E(NOE )=46.050 | | 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= 126 ------ stepsize= 0.0000 ----------------------- | Etotal =-14553.899 grad(E)=0.565 E(BOND)=470.341 E(ANGL)=197.619 | | E(DIHE)=2025.723 E(IMPR)=48.003 E(VDW )=1234.348 E(ELEC)=-18579.214 | | E(HARM)=0.000 E(CDIH)=3.236 E(NCS )=0.000 E(NOE )=46.045 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 127 ------ stepsize= 0.0002 ----------------------- | Etotal =-14554.474 grad(E)=0.395 E(BOND)=470.260 E(ANGL)=197.389 | | E(DIHE)=2025.789 E(IMPR)=47.862 E(VDW )=1235.270 E(ELEC)=-18580.254 | | E(HARM)=0.000 E(CDIH)=3.246 E(NCS )=0.000 E(NOE )=45.964 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 128 ------ stepsize= 0.0001 ----------------------- | Etotal =-14554.569 grad(E)=0.533 E(BOND)=470.291 E(ANGL)=197.300 | | E(DIHE)=2025.835 E(IMPR)=47.878 E(VDW )=1235.835 E(ELEC)=-18580.879 | | E(HARM)=0.000 E(CDIH)=3.255 E(NCS )=0.000 E(NOE )=45.916 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 129 ------ stepsize= 0.0004 ----------------------- | Etotal =-14555.210 grad(E)=0.550 E(BOND)=470.128 E(ANGL)=197.361 | | E(DIHE)=2025.651 E(IMPR)=47.926 E(VDW )=1237.025 E(ELEC)=-18582.184 | | E(HARM)=0.000 E(CDIH)=3.149 E(NCS )=0.000 E(NOE )=45.735 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 130 ------ stepsize= 0.0000 ----------------------- | Etotal =-14555.213 grad(E)=0.591 E(BOND)=470.131 E(ANGL)=197.376 | | E(DIHE)=2025.638 E(IMPR)=47.946 E(VDW )=1237.117 E(ELEC)=-18582.283 | | E(HARM)=0.000 E(CDIH)=3.142 E(NCS )=0.000 E(NOE )=45.721 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 131 ------ stepsize= 0.0003 ----------------------- | Etotal =-14555.408 grad(E)=1.075 E(BOND)=470.528 E(ANGL)=197.843 | | E(DIHE)=2025.477 E(IMPR)=48.103 E(VDW )=1238.391 E(ELEC)=-18584.536 | | E(HARM)=0.000 E(CDIH)=3.220 E(NCS )=0.000 E(NOE )=45.567 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 132 ------ stepsize= -0.0001 ----------------------- | Etotal =-14555.592 grad(E)=0.586 E(BOND)=470.325 E(ANGL)=197.620 | | E(DIHE)=2025.542 E(IMPR)=47.852 E(VDW )=1237.864 E(ELEC)=-18583.612 | | E(HARM)=0.000 E(CDIH)=3.187 E(NCS )=0.000 E(NOE )=45.630 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 133 ------ stepsize= 0.0002 ----------------------- | Etotal =-14556.083 grad(E)=0.384 E(BOND)=470.599 E(ANGL)=197.803 | | E(DIHE)=2025.430 E(IMPR)=47.684 E(VDW )=1238.650 E(ELEC)=-18585.121 | | E(HARM)=0.000 E(CDIH)=3.301 E(NCS )=0.000 E(NOE )=45.572 | | 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= 134 ------ stepsize= 0.0001 ----------------------- | Etotal =-14556.134 grad(E)=0.490 E(BOND)=470.772 E(ANGL)=197.920 | | E(DIHE)=2025.383 E(IMPR)=47.675 E(VDW )=1239.002 E(ELEC)=-18585.787 | | E(HARM)=0.000 E(CDIH)=3.356 E(NCS )=0.000 E(NOE )=45.547 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 135 ------ stepsize= 0.0003 ----------------------- | Etotal =-14556.623 grad(E)=0.396 E(BOND)=470.923 E(ANGL)=198.136 | | E(DIHE)=2025.092 E(IMPR)=47.775 E(VDW )=1239.787 E(ELEC)=-18587.130 | | E(HARM)=0.000 E(CDIH)=3.276 E(NCS )=0.000 E(NOE )=45.519 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 136 ------ stepsize= 0.0001 ----------------------- | Etotal =-14556.671 grad(E)=0.524 E(BOND)=471.035 E(ANGL)=198.262 | | E(DIHE)=2024.971 E(IMPR)=47.883 E(VDW )=1240.123 E(ELEC)=-18587.698 | | E(HARM)=0.000 E(CDIH)=3.245 E(NCS )=0.000 E(NOE )=45.508 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 137 ------ stepsize= 0.0003 ----------------------- | Etotal =-14557.040 grad(E)=0.723 E(BOND)=471.181 E(ANGL)=198.221 | | E(DIHE)=2024.756 E(IMPR)=48.115 E(VDW )=1241.097 E(ELEC)=-18589.059 | | E(HARM)=0.000 E(CDIH)=3.141 E(NCS )=0.000 E(NOE )=45.508 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 138 ------ stepsize= -0.0001 ----------------------- | Etotal =-14557.080 grad(E)=0.535 E(BOND)=471.118 E(ANGL)=198.213 | | E(DIHE)=2024.807 E(IMPR)=47.982 E(VDW )=1240.862 E(ELEC)=-18588.735 | | E(HARM)=0.000 E(CDIH)=3.165 E(NCS )=0.000 E(NOE )=45.508 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 139 ------ stepsize= 0.0002 ----------------------- | Etotal =-14557.524 grad(E)=0.467 E(BOND)=471.173 E(ANGL)=197.965 | | E(DIHE)=2024.824 E(IMPR)=47.772 E(VDW )=1241.477 E(ELEC)=-18589.480 | | E(HARM)=0.000 E(CDIH)=3.203 E(NCS )=0.000 E(NOE )=45.542 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 140 ------ stepsize= 0.0000 ----------------------- | Etotal =-14557.527 grad(E)=0.508 E(BOND)=471.188 E(ANGL)=197.948 | | E(DIHE)=2024.826 E(IMPR)=47.772 E(VDW )=1241.534 E(ELEC)=-18589.548 | | E(HARM)=0.000 E(CDIH)=3.207 E(NCS )=0.000 E(NOE )=45.546 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 141 ------ stepsize= 0.0003 ----------------------- | Etotal =-14558.015 grad(E)=0.461 E(BOND)=471.211 E(ANGL)=197.801 | | E(DIHE)=2024.812 E(IMPR)=47.730 E(VDW )=1242.078 E(ELEC)=-18590.538 | | E(HARM)=0.000 E(CDIH)=3.281 E(NCS )=0.000 E(NOE )=45.610 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 142 ------ stepsize= 0.0001 ----------------------- | Etotal =-14558.039 grad(E)=0.571 E(BOND)=471.248 E(ANGL)=197.782 | | E(DIHE)=2024.809 E(IMPR)=47.771 E(VDW )=1242.231 E(ELEC)=-18590.811 | | E(HARM)=0.000 E(CDIH)=3.302 E(NCS )=0.000 E(NOE )=45.628 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 143 ------ stepsize= 0.0003 ----------------------- | Etotal =-14558.316 grad(E)=0.851 E(BOND)=471.264 E(ANGL)=197.921 | | E(DIHE)=2024.894 E(IMPR)=47.855 E(VDW )=1242.906 E(ELEC)=-18592.135 | | E(HARM)=0.000 E(CDIH)=3.270 E(NCS )=0.000 E(NOE )=45.710 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 144 ------ stepsize= -0.0001 ----------------------- | Etotal =-14558.390 grad(E)=0.554 E(BOND)=471.233 E(ANGL)=197.859 | | E(DIHE)=2024.866 E(IMPR)=47.718 E(VDW )=1242.691 E(ELEC)=-18591.719 | | E(HARM)=0.000 E(CDIH)=3.278 E(NCS )=0.000 E(NOE )=45.683 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 145 ------ stepsize= 0.0002 ----------------------- | Etotal =-14558.824 grad(E)=0.353 E(BOND)=471.101 E(ANGL)=197.874 | | E(DIHE)=2024.932 E(IMPR)=47.588 E(VDW )=1243.116 E(ELEC)=-18592.374 | | E(HARM)=0.000 E(CDIH)=3.210 E(NCS )=0.000 E(NOE )=45.727 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 146 ------ stepsize= 0.0001 ----------------------- | Etotal =-14558.871 grad(E)=0.448 E(BOND)=471.088 E(ANGL)=197.909 | | E(DIHE)=2024.964 E(IMPR)=47.596 E(VDW )=1243.314 E(ELEC)=-18592.671 | | E(HARM)=0.000 E(CDIH)=3.181 E(NCS )=0.000 E(NOE )=45.748 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 147 ------ stepsize= 0.0003 ----------------------- | Etotal =-14559.308 grad(E)=0.327 E(BOND)=470.727 E(ANGL)=197.516 | | E(DIHE)=2024.954 E(IMPR)=47.649 E(VDW )=1243.622 E(ELEC)=-18592.792 | | E(HARM)=0.000 E(CDIH)=3.234 E(NCS )=0.000 E(NOE )=45.782 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 148 ------ stepsize= 0.0002 ----------------------- | Etotal =-14559.386 grad(E)=0.454 E(BOND)=470.569 E(ANGL)=197.318 | | E(DIHE)=2024.949 E(IMPR)=47.741 E(VDW )=1243.825 E(ELEC)=-18592.867 | | E(HARM)=0.000 E(CDIH)=3.275 E(NCS )=0.000 E(NOE )=45.805 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 149 ------ stepsize= 0.0004 ----------------------- | Etotal =-14559.650 grad(E)=0.868 E(BOND)=470.153 E(ANGL)=196.983 | | E(DIHE)=2024.949 E(IMPR)=48.003 E(VDW )=1244.474 E(ELEC)=-18593.278 | | E(HARM)=0.000 E(CDIH)=3.236 E(NCS )=0.000 E(NOE )=45.830 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 150 ------ stepsize= -0.0001 ----------------------- | Etotal =-14559.733 grad(E)=0.564 E(BOND)=470.250 E(ANGL)=197.069 | | E(DIHE)=2024.948 E(IMPR)=47.819 E(VDW )=1244.258 E(ELEC)=-18593.144 | | E(HARM)=0.000 E(CDIH)=3.246 E(NCS )=0.000 E(NOE )=45.821 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 151 ------ stepsize= 0.0002 ----------------------- | Etotal =-14560.079 grad(E)=0.450 E(BOND)=470.249 E(ANGL)=197.109 | | E(DIHE)=2024.946 E(IMPR)=47.701 E(VDW )=1244.710 E(ELEC)=-18593.805 | | E(HARM)=0.000 E(CDIH)=3.199 E(NCS )=0.000 E(NOE )=45.812 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 152 ------ stepsize= 0.0000 ----------------------- | Etotal =-14560.079 grad(E)=0.450 E(BOND)=470.249 E(ANGL)=197.109 | | E(DIHE)=2024.946 E(IMPR)=47.701 E(VDW )=1244.710 E(ELEC)=-18593.805 | | E(HARM)=0.000 E(CDIH)=3.199 E(NCS )=0.000 E(NOE )=45.812 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 153 ------ stepsize= 0.0002 ----------------------- | Etotal =-14560.397 grad(E)=0.332 E(BOND)=470.465 E(ANGL)=197.128 | | E(DIHE)=2024.954 E(IMPR)=47.647 E(VDW )=1244.998 E(ELEC)=-18594.565 | | E(HARM)=0.000 E(CDIH)=3.205 E(NCS )=0.000 E(NOE )=45.772 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 154 ------ stepsize= 0.0002 ----------------------- | Etotal =-14560.479 grad(E)=0.479 E(BOND)=470.694 E(ANGL)=197.178 | | E(DIHE)=2024.961 E(IMPR)=47.682 E(VDW )=1245.238 E(ELEC)=-18595.185 | | E(HARM)=0.000 E(CDIH)=3.214 E(NCS )=0.000 E(NOE )=45.740 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 155 ------ stepsize= 0.0003 ----------------------- | Etotal =-14560.787 grad(E)=0.592 E(BOND)=471.112 E(ANGL)=197.093 | | E(DIHE)=2024.933 E(IMPR)=47.683 E(VDW )=1245.860 E(ELEC)=-18596.366 | | E(HARM)=0.000 E(CDIH)=3.265 E(NCS )=0.000 E(NOE )=45.633 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 156 ------ stepsize= -0.0001 ----------------------- | Etotal =-14560.804 grad(E)=0.474 E(BOND)=471.018 E(ANGL)=197.098 | | E(DIHE)=2024.938 E(IMPR)=47.638 E(VDW )=1245.743 E(ELEC)=-18596.147 | | E(HARM)=0.000 E(CDIH)=3.255 E(NCS )=0.000 E(NOE )=45.652 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 157 ------ stepsize= 0.0002 ----------------------- | Etotal =-14561.184 grad(E)=0.377 E(BOND)=471.114 E(ANGL)=196.887 | | E(DIHE)=2024.953 E(IMPR)=47.598 E(VDW )=1246.296 E(ELEC)=-18596.837 | | E(HARM)=0.000 E(CDIH)=3.243 E(NCS )=0.000 E(NOE )=45.564 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 158 ------ stepsize= 0.0001 ----------------------- | Etotal =-14561.197 grad(E)=0.450 E(BOND)=471.156 E(ANGL)=196.852 | | E(DIHE)=2024.957 E(IMPR)=47.622 E(VDW )=1246.423 E(ELEC)=-18596.994 | | E(HARM)=0.000 E(CDIH)=3.242 E(NCS )=0.000 E(NOE )=45.544 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 159 ------ stepsize= 0.0003 ----------------------- | Etotal =-14561.595 grad(E)=0.380 E(BOND)=471.178 E(ANGL)=196.803 | | E(DIHE)=2025.058 E(IMPR)=47.638 E(VDW )=1247.006 E(ELEC)=-18597.934 | | E(HARM)=0.000 E(CDIH)=3.181 E(NCS )=0.000 E(NOE )=45.475 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 160 ------ stepsize= 0.0000 ----------------------- | Etotal =-14561.602 grad(E)=0.430 E(BOND)=471.196 E(ANGL)=196.805 | | E(DIHE)=2025.074 E(IMPR)=47.663 E(VDW )=1247.091 E(ELEC)=-18598.070 | | E(HARM)=0.000 E(CDIH)=3.173 E(NCS )=0.000 E(NOE )=45.466 | | 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= 161 ------ stepsize= 0.0003 ----------------------- | Etotal =-14561.932 grad(E)=0.551 E(BOND)=471.455 E(ANGL)=196.998 | | E(DIHE)=2025.055 E(IMPR)=47.661 E(VDW )=1247.686 E(ELEC)=-18599.411 | | E(HARM)=0.000 E(CDIH)=3.199 E(NCS )=0.000 E(NOE )=45.426 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 162 ------ stepsize= 0.0000 ----------------------- | Etotal =-14561.936 grad(E)=0.498 E(BOND)=471.421 E(ANGL)=196.973 | | E(DIHE)=2025.056 E(IMPR)=47.644 E(VDW )=1247.629 E(ELEC)=-18599.285 | | E(HARM)=0.000 E(CDIH)=3.196 E(NCS )=0.000 E(NOE )=45.430 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 163 ------ stepsize= 0.0002 ----------------------- | Etotal =-14562.165 grad(E)=0.600 E(BOND)=471.669 E(ANGL)=197.222 | | E(DIHE)=2025.067 E(IMPR)=47.563 E(VDW )=1248.113 E(ELEC)=-18600.445 | | E(HARM)=0.000 E(CDIH)=3.251 E(NCS )=0.000 E(NOE )=45.395 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 164 ------ stepsize= -0.0001 ----------------------- | Etotal =-14562.190 grad(E)=0.441 E(BOND)=471.597 E(ANGL)=197.153 | | E(DIHE)=2025.064 E(IMPR)=47.528 E(VDW )=1247.997 E(ELEC)=-18600.169 | | E(HARM)=0.000 E(CDIH)=3.237 E(NCS )=0.000 E(NOE )=45.403 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 165 ------ stepsize= 0.0002 ----------------------- | Etotal =-14562.486 grad(E)=0.300 E(BOND)=471.504 E(ANGL)=197.139 | | E(DIHE)=2025.053 E(IMPR)=47.472 E(VDW )=1248.252 E(ELEC)=-18600.538 | | E(HARM)=0.000 E(CDIH)=3.258 E(NCS )=0.000 E(NOE )=45.374 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 166 ------ stepsize= 0.0002 ----------------------- | Etotal =-14562.577 grad(E)=0.405 E(BOND)=471.479 E(ANGL)=197.170 | | E(DIHE)=2025.043 E(IMPR)=47.485 E(VDW )=1248.497 E(ELEC)=-18600.884 | | E(HARM)=0.000 E(CDIH)=3.286 E(NCS )=0.000 E(NOE )=45.348 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 167 ------ stepsize= 0.0003 ----------------------- | Etotal =-14562.955 grad(E)=0.368 E(BOND)=471.106 E(ANGL)=197.104 | | E(DIHE)=2025.000 E(IMPR)=47.445 E(VDW )=1248.842 E(ELEC)=-18601.016 | | E(HARM)=0.000 E(CDIH)=3.257 E(NCS )=0.000 E(NOE )=45.306 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 168 ------ stepsize= 0.0001 ----------------------- | Etotal =-14562.964 grad(E)=0.428 E(BOND)=471.060 E(ANGL)=197.105 | | E(DIHE)=2024.993 E(IMPR)=47.458 E(VDW )=1248.906 E(ELEC)=-18601.039 | | E(HARM)=0.000 E(CDIH)=3.255 E(NCS )=0.000 E(NOE )=45.299 | | 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= 169 ------ stepsize= 0.0004 ----------------------- | Etotal =-14563.161 grad(E)=0.732 E(BOND)=471.062 E(ANGL)=197.149 | | E(DIHE)=2024.965 E(IMPR)=47.713 E(VDW )=1249.146 E(ELEC)=-18601.668 | | E(HARM)=0.000 E(CDIH)=3.211 E(NCS )=0.000 E(NOE )=45.261 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 170 ------ stepsize= -0.0001 ----------------------- | Etotal =-14563.223 grad(E)=0.470 E(BOND)=471.035 E(ANGL)=197.118 | | E(DIHE)=2024.973 E(IMPR)=47.550 E(VDW )=1249.065 E(ELEC)=-18601.462 | | E(HARM)=0.000 E(CDIH)=3.224 E(NCS )=0.000 E(NOE )=45.273 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 171 ------ stepsize= 0.0002 ----------------------- | Etotal =-14563.503 grad(E)=0.383 E(BOND)=471.153 E(ANGL)=197.199 | | E(DIHE)=2025.028 E(IMPR)=47.446 E(VDW )=1249.152 E(ELEC)=-18601.938 | | E(HARM)=0.000 E(CDIH)=3.211 E(NCS )=0.000 E(NOE )=45.245 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 172 ------ stepsize= 0.0000 ----------------------- | Etotal =-14563.505 grad(E)=0.413 E(BOND)=471.169 E(ANGL)=197.210 | | E(DIHE)=2025.033 E(IMPR)=47.449 E(VDW )=1249.160 E(ELEC)=-18601.979 | | E(HARM)=0.000 E(CDIH)=3.211 E(NCS )=0.000 E(NOE )=45.243 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 173 ------ stepsize= 0.0002 ----------------------- | Etotal =-14563.780 grad(E)=0.349 E(BOND)=471.240 E(ANGL)=197.303 | | E(DIHE)=2025.007 E(IMPR)=47.326 E(VDW )=1249.179 E(ELEC)=-18602.284 | | E(HARM)=0.000 E(CDIH)=3.227 E(NCS )=0.000 E(NOE )=45.220 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 174 ------ stepsize= 0.0001 ----------------------- | Etotal =-14563.800 grad(E)=0.449 E(BOND)=471.286 E(ANGL)=197.348 | | E(DIHE)=2024.999 E(IMPR)=47.323 E(VDW )=1249.188 E(ELEC)=-18602.389 | | E(HARM)=0.000 E(CDIH)=3.234 E(NCS )=0.000 E(NOE )=45.212 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 175 ------ stepsize= 0.0002 ----------------------- | Etotal =-14564.042 grad(E)=0.485 E(BOND)=471.266 E(ANGL)=197.406 | | E(DIHE)=2024.945 E(IMPR)=47.237 E(VDW )=1249.145 E(ELEC)=-18602.490 | | E(HARM)=0.000 E(CDIH)=3.256 E(NCS )=0.000 E(NOE )=45.192 | | 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= 176 ------ stepsize= 0.0000 ----------------------- | Etotal =-14564.050 grad(E)=0.405 E(BOND)=471.260 E(ANGL)=197.391 | | E(DIHE)=2024.953 E(IMPR)=47.223 E(VDW )=1249.151 E(ELEC)=-18602.475 | | E(HARM)=0.000 E(CDIH)=3.252 E(NCS )=0.000 E(NOE )=45.195 | | 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= 177 ------ stepsize= 0.0002 ----------------------- | Etotal =-14564.325 grad(E)=0.293 E(BOND)=471.168 E(ANGL)=197.226 | | E(DIHE)=2024.927 E(IMPR)=47.204 E(VDW )=1249.081 E(ELEC)=-18602.365 | | E(HARM)=0.000 E(CDIH)=3.239 E(NCS )=0.000 E(NOE )=45.196 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 178 ------ stepsize= 0.0001 ----------------------- | Etotal =-14564.364 grad(E)=0.395 E(BOND)=471.151 E(ANGL)=197.158 | | E(DIHE)=2024.914 E(IMPR)=47.241 E(VDW )=1249.044 E(ELEC)=-18602.303 | | E(HARM)=0.000 E(CDIH)=3.233 E(NCS )=0.000 E(NOE )=45.197 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 179 ------ stepsize= 0.0003 ----------------------- | Etotal =-14564.606 grad(E)=0.568 E(BOND)=471.493 E(ANGL)=197.026 | | E(DIHE)=2024.987 E(IMPR)=47.302 E(VDW )=1248.929 E(ELEC)=-18602.750 | | E(HARM)=0.000 E(CDIH)=3.200 E(NCS )=0.000 E(NOE )=45.208 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 180 ------ stepsize= -0.0001 ----------------------- | Etotal =-14564.615 grad(E)=0.470 E(BOND)=471.425 E(ANGL)=197.040 | | E(DIHE)=2024.974 E(IMPR)=47.264 E(VDW )=1248.947 E(ELEC)=-18602.677 | | E(HARM)=0.000 E(CDIH)=3.204 E(NCS )=0.000 E(NOE )=45.206 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 181 ------ stepsize= 0.0002 ----------------------- | Etotal =-14564.859 grad(E)=0.410 E(BOND)=471.822 E(ANGL)=196.975 | | E(DIHE)=2024.995 E(IMPR)=47.280 E(VDW )=1248.890 E(ELEC)=-18603.234 | | E(HARM)=0.000 E(CDIH)=3.194 E(NCS )=0.000 E(NOE )=45.219 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 182 ------ stepsize= 0.0000 ----------------------- | Etotal =-14564.859 grad(E)=0.397 E(BOND)=471.808 E(ANGL)=196.976 | | E(DIHE)=2024.994 E(IMPR)=47.274 E(VDW )=1248.892 E(ELEC)=-18603.217 | | E(HARM)=0.000 E(CDIH)=3.194 E(NCS )=0.000 E(NOE )=45.219 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 183 ------ stepsize= 0.0002 ----------------------- | Etotal =-14565.118 grad(E)=0.267 E(BOND)=471.957 E(ANGL)=197.053 | | E(DIHE)=2024.902 E(IMPR)=47.225 E(VDW )=1248.854 E(ELEC)=-18603.553 | | E(HARM)=0.000 E(CDIH)=3.208 E(NCS )=0.000 E(NOE )=45.235 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 184 ------ stepsize= 0.0002 ----------------------- | Etotal =-14565.195 grad(E)=0.361 E(BOND)=472.153 E(ANGL)=197.159 | | E(DIHE)=2024.820 E(IMPR)=47.230 E(VDW )=1248.823 E(ELEC)=-18603.859 | | E(HARM)=0.000 E(CDIH)=3.228 E(NCS )=0.000 E(NOE )=45.251 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 185 ------ stepsize= 0.0004 ----------------------- | Etotal =-14565.512 grad(E)=0.302 E(BOND)=471.796 E(ANGL)=197.009 | | E(DIHE)=2024.941 E(IMPR)=47.132 E(VDW )=1248.772 E(ELEC)=-18603.677 | | E(HARM)=0.000 E(CDIH)=3.211 E(NCS )=0.000 E(NOE )=45.304 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 186 ------ stepsize= 0.0001 ----------------------- | Etotal =-14565.518 grad(E)=0.347 E(BOND)=471.755 E(ANGL)=196.996 | | E(DIHE)=2024.962 E(IMPR)=47.127 E(VDW )=1248.764 E(ELEC)=-18603.646 | | E(HARM)=0.000 E(CDIH)=3.211 E(NCS )=0.000 E(NOE )=45.313 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 187 ------ stepsize= 0.0004 ----------------------- | Etotal =-14565.713 grad(E)=0.600 E(BOND)=471.379 E(ANGL)=196.759 | | E(DIHE)=2024.856 E(IMPR)=47.382 E(VDW )=1248.651 E(ELEC)=-18603.321 | | E(HARM)=0.000 E(CDIH)=3.226 E(NCS )=0.000 E(NOE )=45.354 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 188 ------ stepsize= -0.0001 ----------------------- | Etotal =-14565.740 grad(E)=0.436 E(BOND)=471.458 E(ANGL)=196.809 | | E(DIHE)=2024.883 E(IMPR)=47.271 E(VDW )=1248.679 E(ELEC)=-18603.406 | | E(HARM)=0.000 E(CDIH)=3.222 E(NCS )=0.000 E(NOE )=45.343 | | 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= 189 ------ stepsize= 0.0002 ----------------------- | Etotal =-14565.962 grad(E)=0.356 E(BOND)=471.323 E(ANGL)=196.748 | | E(DIHE)=2024.770 E(IMPR)=47.311 E(VDW )=1248.569 E(ELEC)=-18603.299 | | E(HARM)=0.000 E(CDIH)=3.236 E(NCS )=0.000 E(NOE )=45.380 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 190 ------ stepsize= 0.0000 ----------------------- | Etotal =-14565.962 grad(E)=0.357 E(BOND)=471.323 E(ANGL)=196.748 | | E(DIHE)=2024.770 E(IMPR)=47.311 E(VDW )=1248.568 E(ELEC)=-18603.298 | | E(HARM)=0.000 E(CDIH)=3.236 E(NCS )=0.000 E(NOE )=45.380 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 191 ------ stepsize= 0.0002 ----------------------- | Etotal =-14566.163 grad(E)=0.308 E(BOND)=471.258 E(ANGL)=196.757 | | E(DIHE)=2024.695 E(IMPR)=47.377 E(VDW )=1248.458 E(ELEC)=-18603.359 | | E(HARM)=0.000 E(CDIH)=3.226 E(NCS )=0.000 E(NOE )=45.424 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 192 ------ stepsize= 0.0001 ----------------------- | Etotal =-14566.190 grad(E)=0.431 E(BOND)=471.243 E(ANGL)=196.773 | | E(DIHE)=2024.656 E(IMPR)=47.456 E(VDW )=1248.402 E(ELEC)=-18603.390 | | E(HARM)=0.000 E(CDIH)=3.221 E(NCS )=0.000 E(NOE )=45.448 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 193 ------ stepsize= 0.0002 ----------------------- | Etotal =-14566.406 grad(E)=0.378 E(BOND)=471.162 E(ANGL)=196.793 | | E(DIHE)=2024.597 E(IMPR)=47.488 E(VDW )=1248.176 E(ELEC)=-18603.348 | | E(HARM)=0.000 E(CDIH)=3.199 E(NCS )=0.000 E(NOE )=45.526 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 194 ------ stepsize= 0.0000 ----------------------- | Etotal =-14566.406 grad(E)=0.357 E(BOND)=471.164 E(ANGL)=196.790 | | E(DIHE)=2024.600 E(IMPR)=47.479 E(VDW )=1248.188 E(ELEC)=-18603.350 | | E(HARM)=0.000 E(CDIH)=3.200 E(NCS )=0.000 E(NOE )=45.522 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 195 ------ stepsize= 0.0002 ----------------------- | Etotal =-14566.625 grad(E)=0.252 E(BOND)=471.028 E(ANGL)=196.664 | | E(DIHE)=2024.529 E(IMPR)=47.465 E(VDW )=1247.961 E(ELEC)=-18603.039 | | E(HARM)=0.000 E(CDIH)=3.205 E(NCS )=0.000 E(NOE )=45.563 | | 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= 196 ------ stepsize= 0.0002 ----------------------- | Etotal =-14566.687 grad(E)=0.354 E(BOND)=470.946 E(ANGL)=196.577 | | E(DIHE)=2024.468 E(IMPR)=47.512 E(VDW )=1247.762 E(ELEC)=-18602.762 | | E(HARM)=0.000 E(CDIH)=3.210 E(NCS )=0.000 E(NOE )=45.599 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 197 ------ stepsize= 0.0004 ----------------------- | Etotal =-14566.935 grad(E)=0.368 E(BOND)=470.924 E(ANGL)=196.485 | | E(DIHE)=2024.444 E(IMPR)=47.303 E(VDW )=1247.289 E(ELEC)=-18602.276 | | E(HARM)=0.000 E(CDIH)=3.260 E(NCS )=0.000 E(NOE )=45.635 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 198 ------ stepsize= 0.0000 ----------------------- | Etotal =-14566.938 grad(E)=0.333 E(BOND)=470.919 E(ANGL)=196.489 | | E(DIHE)=2024.445 E(IMPR)=47.310 E(VDW )=1247.332 E(ELEC)=-18602.320 | | E(HARM)=0.000 E(CDIH)=3.255 E(NCS )=0.000 E(NOE )=45.631 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 199 ------ stepsize= 0.0003 ----------------------- | Etotal =-14567.150 grad(E)=0.405 E(BOND)=471.140 E(ANGL)=196.610 | | E(DIHE)=2024.456 E(IMPR)=47.302 E(VDW )=1246.908 E(ELEC)=-18602.463 | | E(HARM)=0.000 E(CDIH)=3.257 E(NCS )=0.000 E(NOE )=45.639 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 200 ------ stepsize= 0.0000 ----------------------- | Etotal =-14567.151 grad(E)=0.389 E(BOND)=471.130 E(ANGL)=196.604 | | E(DIHE)=2024.456 E(IMPR)=47.298 E(VDW )=1246.924 E(ELEC)=-18602.458 | | E(HARM)=0.000 E(CDIH)=3.257 E(NCS )=0.000 E(NOE )=45.639 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum X-PLOR> X-PLOR> {*==========================================================================*} X-PLOR> {*======================= CHECK RESTRAINT VIOLATIONS =======================*} X-PLOR> {*==========================================================================*} X-PLOR> X-PLOR> print threshold=$accept.noe noe NOEPRI: RMS diff. = 0.023, #(violat.> 0.5)= 0 of 1732 NOEs NOEPRI: RMS diff. class NIL = 0.023, #(viol.> 0.5)= 0 of 1732 NOEs X-PLOR> evaluate ($v_noe = $violations) EVALUATE: symbol $V_NOE set to 0.000000E+00 (real) X-PLOR> print threshold=0.5 noe NOEPRI: RMS diff. = 0.023, #(violat.> 0.5)= 0 of 1732 NOEs NOEPRI: RMS diff. class NIL = 0.023, #(viol.> 0.5)= 0 of 1732 NOEs X-PLOR> evaluate ($v_noe_0.5 = $violations) EVALUATE: symbol $V_NOE_0.5 set to 0.000000E+00 (real) X-PLOR> print threshold=0.4 noe NOEPRI: RMS diff. = 0.023, #(violat.> 0.4)= 0 of 1732 NOEs NOEPRI: RMS diff. class NIL = 0.023, #(viol.> 0.4)= 0 of 1732 NOEs X-PLOR> evaluate ($v_noe_0.4 = $violations) EVALUATE: symbol $V_NOE_0.4 set to 0.000000E+00 (real) X-PLOR> print threshold=0.3 noe NOEPRI: RMS diff. = 0.023, #(violat.> 0.3)= 0 of 1732 NOEs NOEPRI: RMS diff. class NIL = 0.023, #(viol.> 0.3)= 0 of 1732 NOEs X-PLOR> evaluate ($v_noe_0.3 = $violations) EVALUATE: symbol $V_NOE_0.3 set to 0.000000E+00 (real) X-PLOR> print threshold=0.2 noe ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +++++++++++++++++++++++++++++++ CLASS NIL +++++++++++++++++++++++++++++++++++ for this class: SCALe= 50.000 AVERage=sum POTEntial=soft-square SQCOnstant= 1.000 SQEXponent= 2 SQOFfsets(+/-)= 0.000 0.000 SOEXponent= 1 RSWItch= 1.000 ASYMptote= 2.000 ========== spectrum 1 restraint 80 ========== set-i-atoms 39 VAL HA set-j-atoms 41 THR HN R= 4.396 NOE= 0.00 (- 0.00/+ 4.17) Delta= -0.226 E(NOE)= 2.555 ========== spectrum 1 restraint 318 ========== set-i-atoms 34 LYS HN set-j-atoms 35 LEU HG R= 5.784 NOE= 0.00 (- 0.00/+ 5.50) Delta= -0.284 E(NOE)= 4.044 ========== spectrum 1 restraint 763 ========== set-i-atoms 34 LYS HN set-j-atoms 34 LYS HB1 R= 3.291 NOE= 0.00 (- 0.00/+ 3.02) Delta= -0.271 E(NOE)= 3.671 ========== spectrum 1 restraint 912 ========== set-i-atoms 11 THR HN set-j-atoms 11 THR HB R= 3.507 NOE= 0.00 (- 0.00/+ 3.30) Delta= -0.207 E(NOE)= 2.146 ========== spectrum 1 restraint 1126 ========== set-i-atoms 13 ALA HB1 13 ALA HB2 13 ALA HB3 set-j-atoms 88 ASN HD22 R= 6.753 NOE= 0.00 (- 0.00/+ 6.53) Delta= -0.223 E(NOE)= 2.477 NOEPRI: RMS diff. = 0.023, #(violat.> 0.2)= 5 of 1732 NOEs NOEPRI: RMS diff. class NIL = 0.023, #(viol.> 0.2)= 5 of 1732 NOEs X-PLOR> evaluate ($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 6 ========== set-i-atoms 67 SER HB1 set-j-atoms 68 LEU HN R= 3.461 NOE= 0.00 (- 0.00/+ 3.36) Delta= -0.101 E(NOE)= 0.514 ========== spectrum 1 restraint 80 ========== set-i-atoms 39 VAL HA set-j-atoms 41 THR HN R= 4.396 NOE= 0.00 (- 0.00/+ 4.17) Delta= -0.226 E(NOE)= 2.555 ========== spectrum 1 restraint 91 ========== set-i-atoms 45 SER HN set-j-atoms 45 SER HB1 R= 3.409 NOE= 0.00 (- 0.00/+ 3.27) Delta= -0.139 E(NOE)= 0.970 ========== spectrum 1 restraint 157 ========== set-i-atoms 9 ILE HB set-j-atoms 10 THR HN R= 4.055 NOE= 0.00 (- 0.00/+ 3.95) Delta= -0.105 E(NOE)= 0.547 ========== spectrum 1 restraint 168 ========== set-i-atoms 83 ASP HN set-j-atoms 83 ASP HB1 R= 3.436 NOE= 0.00 (- 0.00/+ 3.27) Delta= -0.166 E(NOE)= 1.373 ========== spectrum 1 restraint 182 ========== set-i-atoms 70 ASP HB2 set-j-atoms 71 LEU HN R= 3.781 NOE= 0.00 (- 0.00/+ 3.64) Delta= -0.141 E(NOE)= 0.989 ========== spectrum 1 restraint 189 ========== set-i-atoms 31 LEU HA set-j-atoms 34 LYS HB1 R= 3.620 NOE= 0.00 (- 0.00/+ 3.52) Delta= -0.100 E(NOE)= 0.504 ========== spectrum 1 restraint 192 ========== set-i-atoms 33 LYS HA set-j-atoms 36 GLU HB1 R= 3.602 NOE= 0.00 (- 0.00/+ 3.45) Delta= -0.152 E(NOE)= 1.148 ========== spectrum 1 restraint 236 ========== set-i-atoms 5 TYR HB1 set-j-atoms 7 LEU HG R= 5.608 NOE= 0.00 (- 0.00/+ 5.50) Delta= -0.108 E(NOE)= 0.578 ========== spectrum 1 restraint 262 ========== set-i-atoms 20 LYS HA set-j-atoms 20 LYS HD1 R= 4.534 NOE= 0.00 (- 0.00/+ 4.42) Delta= -0.114 E(NOE)= 0.651 ========== spectrum 1 restraint 318 ========== set-i-atoms 34 LYS HN set-j-atoms 35 LEU HG R= 5.784 NOE= 0.00 (- 0.00/+ 5.50) Delta= -0.284 E(NOE)= 4.044 ========== spectrum 1 restraint 712 ========== set-i-atoms 36 GLU HN set-j-atoms 36 GLU HB1 R= 3.473 NOE= 0.00 (- 0.00/+ 3.36) Delta= -0.113 E(NOE)= 0.640 ========== spectrum 1 restraint 753 ========== set-i-atoms 6 ASP HA set-j-atoms 21 LYS HN R= 4.613 NOE= 0.00 (- 0.00/+ 4.51) Delta= -0.103 E(NOE)= 0.530 ========== spectrum 1 restraint 760 ========== set-i-atoms 52 ASP HN set-j-atoms 52 ASP HB2 R= 3.586 NOE= 0.00 (- 0.00/+ 3.42) Delta= -0.166 E(NOE)= 1.370 ========== spectrum 1 restraint 763 ========== set-i-atoms 34 LYS HN set-j-atoms 34 LYS HB1 R= 3.291 NOE= 0.00 (- 0.00/+ 3.02) Delta= -0.271 E(NOE)= 3.671 ========== spectrum 1 restraint 804 ========== set-i-atoms 43 VAL HB set-j-atoms 44 ASP HN R= 3.415 NOE= 0.00 (- 0.00/+ 3.27) Delta= -0.145 E(NOE)= 1.046 ========== spectrum 1 restraint 834 ========== set-i-atoms 12 ASN HA set-j-atoms 14 THR HN R= 4.439 NOE= 0.00 (- 0.00/+ 4.26) Delta= -0.179 E(NOE)= 1.608 ========== spectrum 1 restraint 836 ========== set-i-atoms 41 THR HB set-j-atoms 42 THR HN R= 3.360 NOE= 0.00 (- 0.00/+ 3.21) Delta= -0.150 E(NOE)= 1.122 ========== spectrum 1 restraint 839 ========== set-i-atoms 11 THR HN set-j-atoms 80 HIS HA R= 4.824 NOE= 0.00 (- 0.00/+ 4.72) Delta= -0.104 E(NOE)= 0.544 ========== spectrum 1 restraint 882 ========== set-i-atoms 67 SER HN set-j-atoms 69 LYS HN R= 4.661 NOE= 0.00 (- 0.00/+ 4.51) Delta= -0.151 E(NOE)= 1.134 ========== spectrum 1 restraint 884 ========== set-i-atoms 5 TYR HA set-j-atoms 76 GLY HN R= 5.065 NOE= 0.00 (- 0.00/+ 4.94) Delta= -0.125 E(NOE)= 0.786 ========== spectrum 1 restraint 912 ========== set-i-atoms 11 THR HN set-j-atoms 11 THR HB R= 3.507 NOE= 0.00 (- 0.00/+ 3.30) Delta= -0.207 E(NOE)= 2.146 ========== spectrum 1 restraint 922 ========== set-i-atoms 75 ASP HB1 set-j-atoms 76 GLY HN R= 3.744 NOE= 0.00 (- 0.00/+ 3.64) Delta= -0.104 E(NOE)= 0.539 ========== spectrum 1 restraint 1025 ========== set-i-atoms 88 ASN HN set-j-atoms 88 ASN HD22 R= 5.602 NOE= 0.00 (- 0.00/+ 5.50) Delta= -0.102 E(NOE)= 0.521 ========== spectrum 1 restraint 1033 ========== set-i-atoms 36 GLU HG2 set-j-atoms 41 THR HN R= 5.630 NOE= 0.00 (- 0.00/+ 5.50) Delta= -0.130 E(NOE)= 0.842 ========== spectrum 1 restraint 1085 ========== set-i-atoms 10 THR HG21 10 THR HG22 10 THR HG23 set-j-atoms 12 ASN HN R= 6.666 NOE= 0.00 (- 0.00/+ 6.53) Delta= -0.136 E(NOE)= 0.925 ========== spectrum 1 restraint 1126 ========== set-i-atoms 13 ALA HB1 13 ALA HB2 13 ALA HB3 set-j-atoms 88 ASN HD22 R= 6.753 NOE= 0.00 (- 0.00/+ 6.53) Delta= -0.223 E(NOE)= 2.477 ========== spectrum 1 restraint 1166 ========== set-i-atoms 49 GLN HA set-j-atoms 80 HIS HD2 R= 5.067 NOE= 0.00 (- 0.00/+ 4.94) Delta= -0.127 E(NOE)= 0.807 NOEPRI: RMS diff. = 0.023, #(violat.> 0.1)= 28 of 1732 NOEs NOEPRI: RMS diff. class NIL = 0.023, #(viol.> 0.1)= 28 of 1732 NOEs X-PLOR> evaluate ($v_noe_0.1 = $violations) EVALUATE: symbol $V_NOE_0.1 set to 28.0000 (real) X-PLOR> evaluate ($rms_noe = $result) EVALUATE: symbol $RMS_NOE set to 0.229566E-01 (real) X-PLOR> X-PLOR> print threshold=$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= 0.685 X-PLOR> evaluate ($rms_cdih=$result) EVALUATE: symbol $RMS_CDIH set to 0.684787 (real) X-PLOR> evaluate ($v_cdih = $violations) EVALUATE: symbol $V_CDIH set to 0.000000E+00 (real) X-PLOR> X-PLOR> coupl print thres = $accept.coup class c1 end The following couplings have delta J greater than the cutoff: (calculated J) (observed J) (delta J) RMS diff. = 0.000, #(violat.> 1.00)= 0. of 0 J-couplings X-PLOR> evaluate ($rms_coup = $result) EVALUATE: symbol $RMS_COUP set to 0.000000E+00 (real) X-PLOR> evaluate ($v_coup = $violations) EVALUATE: symbol $V_COUP set to 0.000000E+00 (real) X-PLOR> X-PLOR> sani print threshold = $accept.sani class rdc1 end The following anisotropies have delta SANI greater than the cutoff: (calc Anis) (obs Anis) (delta Anis) X-PLOR> evaluate ($rms_sani = $result) EVALUATE: symbol $RMS_SANI set to 0.000000E+00 (real) X-PLOR> evaluate ($v_sani = $violations) EVALUATE: symbol $V_SANI set to 0.000000E+00 (real) X-PLOR> X-PLOR> vean print threshold = $accept.vean class vea1 end The following vectorangles have delta greater than the cutoff: (calculated)(observed borderA borderB borderC borderD)(delta) RMS diff. = 0.000, #(violat.> 5.00)= 0. of 0 vectorangles X-PLOR> evaluate( $rms_vean = $result) EVALUATE: symbol $RMS_VEAN set to 0.000000E+00 (real) X-PLOR> evaluate( $v_vean = $violations) EVALUATE: symbol $V_VEAN set to 0.000000E+00 (real) X-PLOR> X-PLOR> print thres=0.05 bonds (atom-i |atom-j ) dist. equil. delta energy const. ( 11 N | 11 CA ) 1.377 1.458 -0.081 1.635 250.000 ( 10 C | 11 N ) 1.274 1.329 -0.055 0.768 250.000 ( 11 C | 12 N ) 1.269 1.329 -0.060 0.904 250.000 ( 13 N | 13 CA ) 1.405 1.458 -0.053 0.691 250.000 ( 12 C | 13 N ) 1.278 1.329 -0.051 0.647 250.000 ( 48 CA | 48 CB ) 1.591 1.540 0.051 0.655 250.000 ( 75 C | 76 N ) 1.278 1.329 -0.051 0.653 250.000 ( 80 C | 81 N ) 1.276 1.329 -0.053 0.696 250.000 (atom-i |atom-j ) dist. equil. delta energy const. Number of violations greater 0.050: 8 RMS deviation= 0.019 X-PLOR> evaluate ($rms_bonds=$result) EVALUATE: symbol $RMS_BONDS set to 0.191598E-01 (real) X-PLOR> evaluate ($v_bonds = $violations) EVALUATE: symbol $V_BONDS set to 8.00000 (real) X-PLOR> print thres=5. angles (atom-i |atom-j |atom-k ) angle equil. delta energy const. ( 8 N | 8 CA | 8 C ) 105.139 111.140 -6.000 2.742 250.000 ( 11 HN | 11 N | 11 CA ) 111.762 119.237 -7.475 0.851 50.000 ( 10 C | 11 N | 11 HN ) 125.214 119.249 5.966 0.542 50.000 ( 32 CE | 32 NZ | 32 HZ2 ) 115.365 109.469 5.896 0.529 50.000 ( 34 HN | 34 N | 34 CA ) 111.517 119.237 -7.719 0.908 50.000 ( 34 CA | 34 CB | 34 HB2 ) 103.430 109.283 -5.854 0.522 50.000 ( 33 C | 34 N | 34 HN ) 124.558 119.249 5.309 0.429 50.000 ( 35 CB | 35 CG | 35 HG ) 97.324 109.249 -11.924 2.166 50.000 ( 35 HG | 35 CG | 35 CD1 ) 115.219 108.128 7.091 0.766 50.000 ( 36 CA | 36 CB | 36 HB2 ) 104.276 109.283 -5.008 0.382 50.000 ( 45 HN | 45 N | 45 CA ) 113.421 119.237 -5.815 0.515 50.000 ( 47 HH11| 47 NH1 | 47 HH12) 114.180 120.002 -5.821 0.516 50.000 ( 47 HH21| 47 NH2 | 47 HH22) 114.791 120.002 -5.211 0.414 50.000 ( 50 HG | 50 CG | 50 CD1 ) 101.816 108.128 -6.312 0.607 50.000 ( 62 N | 62 CA | 62 HA ) 102.339 108.051 -5.712 0.497 50.000 ( 62 N | 62 CA | 62 CB ) 117.061 111.488 5.573 2.365 250.000 ( 62 HA | 62 CA | 62 C ) 103.419 108.991 -5.572 0.473 50.000 ( 61 C | 62 N | 62 CA ) 128.927 121.654 7.273 4.029 250.000 ( 67 HN | 67 N | 67 CA ) 113.195 119.237 -6.042 0.556 50.000 ( 66 C | 67 N | 67 HN ) 125.850 119.249 6.601 0.664 50.000 ( 75 C | 76 N | 76 HN ) 114.070 119.249 -5.179 0.409 50.000 ( 78 N | 78 CA | 78 HA ) 102.932 108.051 -5.119 0.399 50.000 ( 78 CA | 78 CB | 78 CG ) 119.069 114.059 5.010 1.911 250.000 ( 88 CG | 88 ND2 | 88 HD22) 123.701 118.185 5.515 0.463 50.000 ( 88 HD21| 88 ND2 | 88 HD22) 117.229 123.629 -6.400 0.624 50.000 (atom-i |atom-j |atom-k ) angle equil. delta energy const. Number of violations greater 5.000: 25 RMS deviation= 1.197 X-PLOR> evaluate ($rms_angles=$result) EVALUATE: symbol $RMS_ANGLES set to 1.19691 (real) X-PLOR> evaluate ($v_angles = $violations) EVALUATE: symbol $V_ANGLES set to 25.0000 (real) X-PLOR> print thres=5. impropers (atom-i |atom-j |atom-k |atom-L ) angle equil. delta energy const. period ( 3 CA | 3 C | 4 N | 4 CA ) -171.546 180.000 -8.454 2.177 100.000 0 ( 5 CA | 5 C | 6 N | 6 CA ) 174.551 180.000 5.449 0.904 100.000 0 ( 7 CA | 7 C | 8 N | 8 CA ) 169.940 180.000 10.060 3.083 100.000 0 ( 8 CA | 8 C | 9 N | 9 CA ) -173.281 180.000 -6.719 1.375 100.000 0 ( 11 CA | 11 C | 12 N | 12 CA ) 173.864 180.000 6.136 1.147 100.000 0 ( 36 CA | 36 C | 37 N | 37 CA ) 174.911 180.000 5.089 0.789 100.000 0 ( 42 CA | 42 C | 43 N | 43 CA ) -173.171 180.000 -6.829 1.421 100.000 0 ( 46 CA | 46 C | 47 N | 47 CA ) -172.595 180.000 -7.405 1.670 100.000 0 ( 48 CA | 48 C | 49 N | 49 CA ) 174.164 180.000 5.836 1.038 100.000 0 ( 69 CA | 69 C | 70 N | 70 CA ) -174.702 180.000 -5.298 0.855 100.000 0 ( 70 CA | 70 C | 71 N | 71 CA ) 173.760 180.000 6.240 1.186 100.000 0 (atom-i |atom-j |atom-k |atom-L ) angle equil. delta energy const. period Number of violations greater 5.000: 11 RMS deviation= 1.301 X-PLOR> evaluate ($rms_impropers=$result) EVALUATE: symbol $RMS_IMPROPERS set to 1.30068 (real) X-PLOR> evaluate ($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 3947 SELRPN> (not resname TIP* and not resname ANI) SELRPN: 1385 atoms have been selected out of 3947 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 150098 intra-atom interactions --------------- cycle= 1 -------------------------------------------------- | Etotal =-3242.775 grad(E)=2.893 E(BOND)=58.842 E(ANGL)=163.292 | | E(DIHE)=404.891 E(IMPR)=47.298 E(VDW )=-362.259 E(ELEC)=-3603.736 | | E(HARM)=0.000 E(CDIH)=3.257 E(NCS )=0.000 E(NOE )=45.639 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- 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 3947 ASSFIL: file /u/lytle/celegans5073/9valid/c192/refined_input/refined_19.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= 3947 current= 0 HEAP: maximum use= 2139007 current use= 822672 X-PLOR: total CPU time= 730.0400 s X-PLOR: entry time at 18:22:27 3-Mar-04 X-PLOR: exit time at 18:34:38 3-Mar-04