XPLOR-NIH version 2.0.6 C.D. Schwieters, J.J. Kuszewski, based on X-PLOR 3.851 by A.T. Brunger N. Tjandra, and G.M. Clore J. Magn. Res., 160, 66-74 (2003). http://nmr.cit.nih.gov/xplor-nih User: on: linux/intel at: 3-Mar-04 18:09:28 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_14.pdb" ) EVALUATE: symbol $PDB.IN.FILE.1 set to "INPUTCOORDINATES:analyzed_14.pdb" (string) X-PLOR> X-PLOR>{* output coordinate file(s) *} X-PLOR>evaluate ( $pdb.out.file.1 = "OUTPUTCOORDINATES:refined_14.pdb" ) EVALUATE: symbol $PDB.OUT.FILE.1 set to "OUTPUTCOORDINATES:refined_14.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_14" COOR>REMARK Structure NOT ACCEPTED COOR>REMARK E-overall: 2679.76 COOR>REMARK E-NOE_restraints: 60.606 COOR>REMARK E-CDIH_restraints: 1.13359 COOR>REMARK E-COUP_restraints: 0 COOR>REMARK E-SANI_restraints: 0 COOR>REMARK E-VEAN_restraints: 0 COOR>REMARK RMS-NOE_restraints: 2.645445E-02 COOR>REMARK RMS-CDIH_restraints: 0.404001 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 2 3 16 COOR>REMARK CDIH Acceptance criterium: 5 COOR>REMARK CDIH violations > 5: 0 COOR>REMARK COUP Acceptance criterium: 1 COOR>REMARK COUP violations > 1: 0 COOR>REMARK SANI Acceptance criterium: 0 COOR>REMARK SANI violations > 0: 0 COOR>REMARK VEAN Acceptance criterium: 5 COOR>REMARK VEAN violations > 5: 0 COOR>REMARK DATE: 3-Mar-04 18:01:39 created by user: COOR>ATOM 1 HA MET 1 1.379 0.123 -2.063 1.00 0.00 COOR>ATOM 2 CB MET 1 3.063 1.167 -1.247 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: waterrefine14.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($dyncount)) X-PLOR> X-PLOR>!-------------------------------------------------- X-PLOR>! read in the same box of water several times, and move it around X-PLOR>! so as to cover all the space around the site of interest. X-PLOR>! take into account box offset X-PLOR> X-PLOR>vector show max (x) ((not resn tip3) and not resn ani) VECTOR: maximum of selected elements = 42.453000 X-PLOR>evaluate ($xmax = $result) X-PLOR>vector show min (x) ((not resn tip3) and not resn ani) VECTOR: minimum of selected elements = 0.639000 X-PLOR>evaluate ($xmin = $result) X-PLOR> X-PLOR>vector show max (y) ((not resn tip3) and not resn ani) VECTOR: maximum of selected elements = 8.319000 X-PLOR>evaluate ($ymax = $result) X-PLOR>vector show min (y) ((not resn tip3) and not resn ani) VECTOR: minimum of selected elements = -27.181000 X-PLOR>evaluate ($ymin = $result) X-PLOR> X-PLOR>vector show max (z) ((not resn tip3) and not resn ani) VECTOR: maximum of selected elements = 14.586000 X-PLOR>evaluate ($zmax = $result) X-PLOR>vector show min (z) ((not resn tip3) and not resn ani) VECTOR: minimum of selected elements = -21.799000 X-PLOR>evaluate ($zmin = $result) X-PLOR> X-PLOR> X-PLOR>! loop over several iterations of water filling and dynamics X-PLOR> X-PLOR> X-PLOR>!-------------------------------------------------- X-PLOR>! read in the same box of water several times, and move it around X-PLOR>! so as to cover all the space around the site of interest. X-PLOR>! take into account box offset X-PLOR> X-PLOR> X-PLOR>! determine how many boxes are necessary in each dimension X-PLOR>eval ($xbox = int( ($xmax - $xmin + 2 * ($thickness + $water_diam)) / $boxlength + 0.5)) X-PLOR>eval ($ybox = int( ($ymax - $ymin + 2 * ($thickness + $water_diam)) / $boxlength + 0.5)) X-PLOR>eval ($zbox = int( ($zmax - $zmin + 2 * ($thickness + $water_diam)) / $boxlength + 0.5)) X-PLOR> X-PLOR>eval ($xmtran = $xmax + $thickness - $boxlength/2 + $water_diam) X-PLOR>eval ($ymtran = $ymax + $thickness - $boxlength/2 + $water_diam) X-PLOR>eval ($zmtran = $zmax + $thickness - $boxlength/2 + $water_diam) X-PLOR> X-PLOR>set echo off message off end SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2033(MAXA= 36000) NBOND= 1824(MAXB= 36000) NTHETA= 2742(MAXT= 36000) NGRP= 308(MAXGRP= 36000) NPHI= 2186(MAXP= 60000) NIMPHI= 682(MAXIMP= 24000) NDON= 155(MAXPAD= 10000) NACC= 146(MAXPAD= 10000) NNB= 522(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 1385(MAXA= 36000) NBOND= 1392(MAXB= 36000) NTHETA= 2526(MAXT= 36000) NGRP= 92(MAXGRP= 36000) NPHI= 2186(MAXP= 60000) NIMPHI= 682(MAXIMP= 24000) NDON= 155(MAXPAD= 10000) NACC= 146(MAXPAD= 10000) NNB= 522(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2033(MAXA= 36000) NBOND= 1824(MAXB= 36000) NTHETA= 2742(MAXT= 36000) NGRP= 308(MAXGRP= 36000) NPHI= 2186(MAXP= 60000) NIMPHI= 682(MAXIMP= 24000) NDON= 155(MAXPAD= 10000) NACC= 146(MAXPAD= 10000) NNB= 522(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 1400(MAXA= 36000) NBOND= 1402(MAXB= 36000) NTHETA= 2531(MAXT= 36000) NGRP= 97(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= 2048(MAXA= 36000) NBOND= 1834(MAXB= 36000) NTHETA= 2747(MAXT= 36000) NGRP= 313(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= 1400(MAXA= 36000) NBOND= 1402(MAXB= 36000) NTHETA= 2531(MAXT= 36000) NGRP= 97(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= 2048(MAXA= 36000) NBOND= 1834(MAXB= 36000) NTHETA= 2747(MAXT= 36000) NGRP= 313(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= 1400(MAXA= 36000) NBOND= 1402(MAXB= 36000) NTHETA= 2531(MAXT= 36000) NGRP= 97(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= 2048(MAXA= 36000) NBOND= 1834(MAXB= 36000) NTHETA= 2747(MAXT= 36000) NGRP= 313(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= 1424(MAXA= 36000) NBOND= 1418(MAXB= 36000) NTHETA= 2539(MAXT= 36000) NGRP= 105(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= 2072(MAXA= 36000) NBOND= 1850(MAXB= 36000) NTHETA= 2755(MAXT= 36000) NGRP= 321(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= 1646(MAXA= 36000) NBOND= 1566(MAXB= 36000) NTHETA= 2613(MAXT= 36000) NGRP= 179(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= 2294(MAXA= 36000) NBOND= 1998(MAXB= 36000) NTHETA= 2829(MAXT= 36000) NGRP= 395(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= 1691(MAXA= 36000) NBOND= 1596(MAXB= 36000) NTHETA= 2628(MAXT= 36000) NGRP= 194(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= 2339(MAXA= 36000) NBOND= 2028(MAXB= 36000) NTHETA= 2844(MAXT= 36000) NGRP= 410(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= 1691(MAXA= 36000) NBOND= 1596(MAXB= 36000) NTHETA= 2628(MAXT= 36000) NGRP= 194(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= 2339(MAXA= 36000) NBOND= 2028(MAXB= 36000) NTHETA= 2844(MAXT= 36000) NGRP= 410(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= 1697(MAXA= 36000) NBOND= 1600(MAXB= 36000) NTHETA= 2630(MAXT= 36000) NGRP= 196(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= 2345(MAXA= 36000) NBOND= 2032(MAXB= 36000) NTHETA= 2846(MAXT= 36000) NGRP= 412(MAXGRP= 36000) NPHI= 2186(MAXP= 60000) NIMPHI= 682(MAXIMP= 24000) NDON= 155(MAXPAD= 10000) NACC= 146(MAXPAD= 10000) NNB= 522(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 1859(MAXA= 36000) NBOND= 1708(MAXB= 36000) NTHETA= 2684(MAXT= 36000) NGRP= 250(MAXGRP= 36000) NPHI= 2186(MAXP= 60000) NIMPHI= 682(MAXIMP= 24000) NDON= 155(MAXPAD= 10000) NACC= 146(MAXPAD= 10000) NNB= 522(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2507(MAXA= 36000) NBOND= 2140(MAXB= 36000) NTHETA= 2900(MAXT= 36000) NGRP= 466(MAXGRP= 36000) NPHI= 2186(MAXP= 60000) NIMPHI= 682(MAXIMP= 24000) NDON= 155(MAXPAD= 10000) NACC= 146(MAXPAD= 10000) NNB= 522(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 1862(MAXA= 36000) NBOND= 1710(MAXB= 36000) NTHETA= 2685(MAXT= 36000) NGRP= 251(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= 2510(MAXA= 36000) NBOND= 2142(MAXB= 36000) NTHETA= 2901(MAXT= 36000) NGRP= 467(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= 1862(MAXA= 36000) NBOND= 1710(MAXB= 36000) NTHETA= 2685(MAXT= 36000) NGRP= 251(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= 2510(MAXA= 36000) NBOND= 2142(MAXB= 36000) NTHETA= 2901(MAXT= 36000) NGRP= 467(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= 1868(MAXA= 36000) NBOND= 1714(MAXB= 36000) NTHETA= 2687(MAXT= 36000) NGRP= 253(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= 2516(MAXA= 36000) NBOND= 2146(MAXB= 36000) NTHETA= 2903(MAXT= 36000) NGRP= 469(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= 2078(MAXA= 36000) NBOND= 1854(MAXB= 36000) NTHETA= 2757(MAXT= 36000) NGRP= 323(MAXGRP= 36000) NPHI= 2186(MAXP= 60000) NIMPHI= 682(MAXIMP= 24000) NDON= 155(MAXPAD= 10000) NACC= 146(MAXPAD= 10000) NNB= 522(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2726(MAXA= 36000) NBOND= 2286(MAXB= 36000) NTHETA= 2973(MAXT= 36000) NGRP= 539(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= 2141(MAXA= 36000) NBOND= 1896(MAXB= 36000) NTHETA= 2778(MAXT= 36000) NGRP= 344(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= 2789(MAXA= 36000) NBOND= 2328(MAXB= 36000) NTHETA= 2994(MAXT= 36000) NGRP= 560(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= 2141(MAXA= 36000) NBOND= 1896(MAXB= 36000) NTHETA= 2778(MAXT= 36000) NGRP= 344(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= 2789(MAXA= 36000) NBOND= 2328(MAXB= 36000) NTHETA= 2994(MAXT= 36000) NGRP= 560(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= 2354(MAXA= 36000) NBOND= 2038(MAXB= 36000) NTHETA= 2849(MAXT= 36000) NGRP= 415(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= 3002(MAXA= 36000) NBOND= 2470(MAXB= 36000) NTHETA= 3065(MAXT= 36000) NGRP= 631(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= 2390(MAXA= 36000) NBOND= 2062(MAXB= 36000) NTHETA= 2861(MAXT= 36000) NGRP= 427(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= 3038(MAXA= 36000) NBOND= 2494(MAXB= 36000) NTHETA= 3077(MAXT= 36000) NGRP= 643(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= 2570(MAXA= 36000) NBOND= 2182(MAXB= 36000) NTHETA= 2921(MAXT= 36000) NGRP= 487(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= 3218(MAXA= 36000) NBOND= 2614(MAXB= 36000) NTHETA= 3137(MAXT= 36000) NGRP= 703(MAXGRP= 36000) NPHI= 2186(MAXP= 60000) NIMPHI= 682(MAXIMP= 24000) NDON= 155(MAXPAD= 10000) NACC= 146(MAXPAD= 10000) NNB= 522(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2570(MAXA= 36000) NBOND= 2182(MAXB= 36000) NTHETA= 2921(MAXT= 36000) NGRP= 487(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= 3218(MAXA= 36000) NBOND= 2614(MAXB= 36000) NTHETA= 3137(MAXT= 36000) NGRP= 703(MAXGRP= 36000) NPHI= 2186(MAXP= 60000) NIMPHI= 682(MAXIMP= 24000) NDON= 155(MAXPAD= 10000) NACC= 146(MAXPAD= 10000) NNB= 522(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2645(MAXA= 36000) NBOND= 2232(MAXB= 36000) NTHETA= 2946(MAXT= 36000) NGRP= 512(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= 3293(MAXA= 36000) NBOND= 2664(MAXB= 36000) NTHETA= 3162(MAXT= 36000) NGRP= 728(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= 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) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3488(MAXA= 36000) NBOND= 2794(MAXB= 36000) NTHETA= 3227(MAXT= 36000) NGRP= 793(MAXGRP= 36000) NPHI= 2186(MAXP= 60000) NIMPHI= 682(MAXIMP= 24000) NDON= 155(MAXPAD= 10000) NACC= 146(MAXPAD= 10000) NNB= 522(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2939(MAXA= 36000) NBOND= 2428(MAXB= 36000) NTHETA= 3044(MAXT= 36000) NGRP= 610(MAXGRP= 36000) NPHI= 2186(MAXP= 60000) NIMPHI= 682(MAXIMP= 24000) NDON= 155(MAXPAD= 10000) NACC= 146(MAXPAD= 10000) NNB= 522(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3587(MAXA= 36000) NBOND= 2860(MAXB= 36000) NTHETA= 3260(MAXT= 36000) NGRP= 826(MAXGRP= 36000) NPHI= 2186(MAXP= 60000) NIMPHI= 682(MAXIMP= 24000) NDON= 155(MAXPAD= 10000) NACC= 146(MAXPAD= 10000) NNB= 522(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2939(MAXA= 36000) NBOND= 2428(MAXB= 36000) NTHETA= 3044(MAXT= 36000) NGRP= 610(MAXGRP= 36000) NPHI= 2186(MAXP= 60000) NIMPHI= 682(MAXIMP= 24000) NDON= 155(MAXPAD= 10000) NACC= 146(MAXPAD= 10000) NNB= 522(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3587(MAXA= 36000) NBOND= 2860(MAXB= 36000) NTHETA= 3260(MAXT= 36000) NGRP= 826(MAXGRP= 36000) NPHI= 2186(MAXP= 60000) NIMPHI= 682(MAXIMP= 24000) NDON= 155(MAXPAD= 10000) NACC= 146(MAXPAD= 10000) NNB= 522(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 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) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3596(MAXA= 36000) NBOND= 2866(MAXB= 36000) NTHETA= 3263(MAXT= 36000) NGRP= 829(MAXGRP= 36000) NPHI= 2186(MAXP= 60000) NIMPHI= 682(MAXIMP= 24000) NDON= 155(MAXPAD= 10000) NACC= 146(MAXPAD= 10000) NNB= 522(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3140(MAXA= 36000) NBOND= 2562(MAXB= 36000) NTHETA= 3111(MAXT= 36000) NGRP= 677(MAXGRP= 36000) NPHI= 2186(MAXP= 60000) NIMPHI= 682(MAXIMP= 24000) NDON= 155(MAXPAD= 10000) NACC= 146(MAXPAD= 10000) NNB= 522(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3788(MAXA= 36000) NBOND= 2994(MAXB= 36000) NTHETA= 3327(MAXT= 36000) NGRP= 893(MAXGRP= 36000) NPHI= 2186(MAXP= 60000) NIMPHI= 682(MAXIMP= 24000) NDON= 155(MAXPAD= 10000) NACC= 146(MAXPAD= 10000) NNB= 522(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3164(MAXA= 36000) NBOND= 2578(MAXB= 36000) NTHETA= 3119(MAXT= 36000) NGRP= 685(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= 3812(MAXA= 36000) NBOND= 3010(MAXB= 36000) NTHETA= 3335(MAXT= 36000) NGRP= 901(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= 3164(MAXA= 36000) NBOND= 2578(MAXB= 36000) NTHETA= 3119(MAXT= 36000) NGRP= 685(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= 3812(MAXA= 36000) NBOND= 3010(MAXB= 36000) NTHETA= 3335(MAXT= 36000) NGRP= 901(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= 3320(MAXA= 36000) NBOND= 2682(MAXB= 36000) NTHETA= 3171(MAXT= 36000) NGRP= 737(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= 3968(MAXA= 36000) NBOND= 3114(MAXB= 36000) NTHETA= 3387(MAXT= 36000) NGRP= 953(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= 3533(MAXA= 36000) NBOND= 2824(MAXB= 36000) NTHETA= 3242(MAXT= 36000) NGRP= 808(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= 4181(MAXA= 36000) NBOND= 3256(MAXB= 36000) NTHETA= 3458(MAXT= 36000) NGRP= 1024(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= 3728(MAXA= 36000) NBOND= 2954(MAXB= 36000) NTHETA= 3307(MAXT= 36000) NGRP= 873(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= 4376(MAXA= 36000) NBOND= 3386(MAXB= 36000) NTHETA= 3523(MAXT= 36000) NGRP= 1089(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= 3728(MAXA= 36000) NBOND= 2954(MAXB= 36000) NTHETA= 3307(MAXT= 36000) NGRP= 873(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= 4376(MAXA= 36000) NBOND= 3386(MAXB= 36000) NTHETA= 3523(MAXT= 36000) NGRP= 1089(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= 3749(MAXA= 36000) NBOND= 2968(MAXB= 36000) NTHETA= 3314(MAXT= 36000) NGRP= 880(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= 4397(MAXA= 36000) NBOND= 3400(MAXB= 36000) NTHETA= 3530(MAXT= 36000) NGRP= 1096(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= 3860(MAXA= 36000) NBOND= 3042(MAXB= 36000) NTHETA= 3351(MAXT= 36000) NGRP= 917(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= 4508(MAXA= 36000) NBOND= 3474(MAXB= 36000) NTHETA= 3567(MAXT= 36000) NGRP= 1133(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= 3929(MAXA= 36000) NBOND= 3088(MAXB= 36000) NTHETA= 3374(MAXT= 36000) NGRP= 940(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= 4577(MAXA= 36000) NBOND= 3520(MAXB= 36000) NTHETA= 3590(MAXT= 36000) NGRP= 1156(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= 3929(MAXA= 36000) NBOND= 3088(MAXB= 36000) NTHETA= 3374(MAXT= 36000) NGRP= 940(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= 4577(MAXA= 36000) NBOND= 3520(MAXB= 36000) NTHETA= 3590(MAXT= 36000) NGRP= 1156(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= 3929(MAXA= 36000) NBOND= 3088(MAXB= 36000) NTHETA= 3374(MAXT= 36000) NGRP= 940(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= 4577(MAXA= 36000) NBOND= 3520(MAXB= 36000) NTHETA= 3590(MAXT= 36000) NGRP= 1156(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= 3944(MAXA= 36000) NBOND= 3098(MAXB= 36000) NTHETA= 3379(MAXT= 36000) NGRP= 945(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= 4592(MAXA= 36000) NBOND= 3530(MAXB= 36000) NTHETA= 3595(MAXT= 36000) NGRP= 1161(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= 3944(MAXA= 36000) NBOND= 3098(MAXB= 36000) NTHETA= 3379(MAXT= 36000) NGRP= 945(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= 4592(MAXA= 36000) NBOND= 3530(MAXB= 36000) NTHETA= 3595(MAXT= 36000) NGRP= 1161(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= 3944(MAXA= 36000) NBOND= 3098(MAXB= 36000) NTHETA= 3379(MAXT= 36000) NGRP= 945(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= 4592(MAXA= 36000) NBOND= 3530(MAXB= 36000) NTHETA= 3595(MAXT= 36000) NGRP= 1161(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= 3944(MAXA= 36000) NBOND= 3098(MAXB= 36000) NTHETA= 3379(MAXT= 36000) NGRP= 945(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= 4592(MAXA= 36000) NBOND= 3530(MAXB= 36000) NTHETA= 3595(MAXT= 36000) NGRP= 1161(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= 3977(MAXA= 36000) NBOND= 3120(MAXB= 36000) NTHETA= 3390(MAXT= 36000) NGRP= 956(MAXGRP= 36000) NPHI= 2186(MAXP= 60000) NIMPHI= 682(MAXIMP= 24000) NDON= 155(MAXPAD= 10000) NACC= 146(MAXPAD= 10000) NNB= 522(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4625(MAXA= 36000) NBOND= 3552(MAXB= 36000) NTHETA= 3606(MAXT= 36000) NGRP= 1172(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= 3977(MAXA= 36000) NBOND= 3120(MAXB= 36000) NTHETA= 3390(MAXT= 36000) NGRP= 956(MAXGRP= 36000) NPHI= 2186(MAXP= 60000) NIMPHI= 682(MAXIMP= 24000) NDON= 155(MAXPAD= 10000) NACC= 146(MAXPAD= 10000) NNB= 522(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4625(MAXA= 36000) NBOND= 3552(MAXB= 36000) NTHETA= 3606(MAXT= 36000) NGRP= 1172(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= 3977(MAXA= 36000) NBOND= 3120(MAXB= 36000) NTHETA= 3390(MAXT= 36000) NGRP= 956(MAXGRP= 36000) NPHI= 2186(MAXP= 60000) NIMPHI= 682(MAXIMP= 24000) NDON= 155(MAXPAD= 10000) NACC= 146(MAXPAD= 10000) NNB= 522(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4625(MAXA= 36000) NBOND= 3552(MAXB= 36000) NTHETA= 3606(MAXT= 36000) NGRP= 1172(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= 3977(MAXA= 36000) NBOND= 3120(MAXB= 36000) NTHETA= 3390(MAXT= 36000) NGRP= 956(MAXGRP= 36000) NPHI= 2186(MAXP= 60000) NIMPHI= 682(MAXIMP= 24000) NDON= 155(MAXPAD= 10000) NACC= 146(MAXPAD= 10000) NNB= 522(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4625(MAXA= 36000) NBOND= 3552(MAXB= 36000) NTHETA= 3606(MAXT= 36000) NGRP= 1172(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= 3977(MAXA= 36000) NBOND= 3120(MAXB= 36000) NTHETA= 3390(MAXT= 36000) NGRP= 956(MAXGRP= 36000) NPHI= 2186(MAXP= 60000) NIMPHI= 682(MAXIMP= 24000) NDON= 155(MAXPAD= 10000) NACC= 146(MAXPAD= 10000) NNB= 522(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4625(MAXA= 36000) NBOND= 3552(MAXB= 36000) NTHETA= 3606(MAXT= 36000) NGRP= 1172(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= 3977(MAXA= 36000) NBOND= 3120(MAXB= 36000) NTHETA= 3390(MAXT= 36000) NGRP= 956(MAXGRP= 36000) NPHI= 2186(MAXP= 60000) NIMPHI= 682(MAXIMP= 24000) NDON= 155(MAXPAD= 10000) NACC= 146(MAXPAD= 10000) NNB= 522(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4625(MAXA= 36000) NBOND= 3552(MAXB= 36000) NTHETA= 3606(MAXT= 36000) NGRP= 1172(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= 3977(MAXA= 36000) NBOND= 3120(MAXB= 36000) NTHETA= 3390(MAXT= 36000) NGRP= 956(MAXGRP= 36000) NPHI= 2186(MAXP= 60000) NIMPHI= 682(MAXIMP= 24000) NDON= 155(MAXPAD= 10000) NACC= 146(MAXPAD= 10000) NNB= 522(MAXNB= 30000) VECTOR: minimum of selected elements = 1386.000000 SCRATC-warning: STORe selections erased. XPLOR: current counts (number in parenthesis is maximum) NATOM= 3977(MAXA= 36000) NBOND= 3120(MAXB= 36000) NTHETA= 3390(MAXT= 36000) NGRP= 956(MAXGRP= 36000) NPHI= 2186(MAXP= 60000) NIMPHI= 682(MAXIMP= 24000) NDON= 155(MAXPAD= 10000) NACC= 146(MAXPAD= 10000) NNB= 522(MAXNB= 30000) X-PLOR>vector do (segid = " ") (segid "PROT") SELRPN: 1385 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 2 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 2 atoms have been selected out of 3977 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 3977 SELRPN: 2 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 2 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 2 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 2 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 2 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 2 atoms have been selected out of 3977 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 3977 SELRPN: 2 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 2 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 2 atoms have been selected out of 3977 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 3977 SELRPN: 2 atoms have been selected out of 3977 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 3977 SELRPN: 2 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 2 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 2 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 2 atoms have been selected out of 3977 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 3977 SELRPN: 2 atoms have been selected out of 3977 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 3977 SELRPN: 2 atoms have been selected out of 3977 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 3977 SELRPN: 2 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 2 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 2 atoms have been selected out of 3977 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 3977 SELRPN: 2 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 2 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 2 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 2 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 2 atoms have been selected out of 3977 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 3977 SELRPN: 2 atoms have been selected out of 3977 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 3977 SELRPN: 2 atoms have been selected out of 3977 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 3977 SELRPN: 2 atoms have been selected out of 3977 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 3977 SELRPN: 2 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 2 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 2 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 2 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 2 atoms have been selected out of 3977 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 3977 SELRPN: 2 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 2 atoms have been selected out of 3977 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 3977 SELRPN: 2 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 2 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 2 atoms have been selected out of 3977 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 3977 SELRPN: 2 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 2 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 2 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 2 atoms have been selected out of 3977 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 3977 SELRPN: 2 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 3 atoms have been selected out of 3977 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 3977 SELRPN: 3 atoms have been selected out of 3977 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 3977 SELRPN: 3 atoms have been selected out of 3977 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 3977 SELRPN: 3 atoms have been selected out of 3977 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 3977 SELRPN: 3 atoms have been selected out of 3977 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 3977 SELRPN: 3 atoms have been selected out of 3977 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 3977 SELRPN: 3 atoms have been selected out of 3977 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 3977 SELRPN: 3 atoms have been selected out of 3977 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 3977 SELRPN: 3 atoms have been selected out of 3977 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 3977 SELRPN: 3 atoms have been selected out of 3977 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 3977 SELRPN: 3 atoms have been selected out of 3977 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 3977 SELRPN: 3 atoms have been selected out of 3977 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 3977 SELRPN: 3 atoms have been selected out of 3977 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 3977 SELRPN: 3 atoms have been selected out of 3977 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 3977 SELRPN: 3 atoms have been selected out of 3977 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 3977 SELRPN: 3 atoms have been selected out of 3977 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 3977 SELRPN: 3 atoms have been selected out of 3977 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 3977 SELRPN: 3 atoms have been selected out of 3977 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 3977 SELRPN: 3 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 2 atoms have been selected out of 3977 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 3977 SELRPN: 3 atoms have been selected out of 3977 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 3977 SELRPN: 3 atoms have been selected out of 3977 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 3977 SELRPN: 3 atoms have been selected out of 3977 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 3977 SELRPN: 3 atoms have been selected out of 3977 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 3977 SELRPN: 3 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 3 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 2 atoms have been selected out of 3977 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 3977 SELRPN: 2 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 3 atoms have been selected out of 3977 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 3977 SELRPN: 3 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 3 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 2 atoms have been selected out of 3977 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 3977 SELRPN: 2 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 2 atoms have been selected out of 3977 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 3977 SELRPN: 3 atoms have been selected out of 3977 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 3977 SELRPN: 3 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 3 atoms have been selected out of 3977 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 3977 SELRPN: 3 atoms have been selected out of 3977 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 3977 SELRPN: 3 atoms have been selected out of 3977 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 3977 SELRPN: 3 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 3 atoms have been selected out of 3977 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 3977 SELRPN: 3 atoms have been selected out of 3977 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 3977 SELRPN: 3 atoms have been selected out of 3977 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 3977 SELRPN: 3 atoms have been selected out of 3977 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 3977 SELRPN: 3 atoms have been selected out of 3977 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 3977 SELRPN: 3 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 3 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 3 atoms have been selected out of 3977 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 3977 SELRPN: 3 atoms have been selected out of 3977 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 3977 SELRPN: 3 atoms have been selected out of 3977 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 3977 SELRPN: 3 atoms have been selected out of 3977 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 3977 SELRPN: 3 atoms have been selected out of 3977 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 3977 SELRPN: 3 atoms have been selected out of 3977 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 3977 SELRPN: 3 atoms have been selected out of 3977 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 3977 SELRPN: 3 atoms have been selected out of 3977 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 3977 SELRPN: 3 atoms have been selected out of 3977 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 3977 SELRPN: 3 atoms have been selected out of 3977 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 3977 SELRPN: 3 atoms have been selected out of 3977 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 3977 SELRPN: 3 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 3 atoms have been selected out of 3977 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 3977 SELRPN: 3 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 3 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 3 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 3 atoms have been selected out of 3977 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 3977 SELRPN: 3 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 3 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 3 atoms have been selected out of 3977 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 3977 SELRPN: 3 atoms have been selected out of 3977 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 3977 SELRPN: 3 atoms have been selected out of 3977 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 3977 SELRPN: 3 atoms have been selected out of 3977 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 3977 SELRPN: 3 atoms have been selected out of 3977 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 3977 SELRPN: 3 atoms have been selected out of 3977 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 3977 SELRPN: 3 atoms have been selected out of 3977 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 3977 SELRPN: 3 atoms have been selected out of 3977 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 3977 SELRPN: 3 atoms have been selected out of 3977 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 3977 SELRPN: 3 atoms have been selected out of 3977 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 3977 SELRPN: 3 atoms have been selected out of 3977 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 3977 SELRPN: 3 atoms have been selected out of 3977 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 3977 SELRPN: 3 atoms have been selected out of 3977 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 3977 SELRPN: 3 atoms have been selected out of 3977 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 3977 SELRPN: 3 atoms have been selected out of 3977 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 3977 SELRPN: 3 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 3 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 3 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 3 atoms have been selected out of 3977 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 3977 SELRPN: 3 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 3 atoms have been selected out of 3977 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 3977 SELRPN: 3 atoms have been selected out of 3977 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 3977 SELRPN: 3 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 3 atoms have been selected out of 3977 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 3977 SELRPN: 3 atoms have been selected out of 3977 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 3977 SELRPN: 3 atoms have been selected out of 3977 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 3977 SELRPN: 3 atoms have been selected out of 3977 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 3977 SELRPN: 3 atoms have been selected out of 3977 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 3977 SELRPN: 3 atoms have been selected out of 3977 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 3977 SELRPN: 3 atoms have been selected out of 3977 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 3977 SELRPN: 3 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 3 atoms have been selected out of 3977 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 3977 SELRPN: 3 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 3 atoms have been selected out of 3977 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 3977 SELRPN: 3 atoms have been selected out of 3977 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 3977 SELRPN: 3 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 3 atoms have been selected out of 3977 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 3977 SELRPN: 3 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 3 atoms have been selected out of 3977 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 3977 SELRPN: 3 atoms have been selected out of 3977 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 3977 SELRPN: 3 atoms have been selected out of 3977 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 3977 SELRPN: 3 atoms have been selected out of 3977 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 3977 SELRPN: 3 atoms have been selected out of 3977 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 3977 SELRPN: 3 atoms have been selected out of 3977 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 3977 SELRPN: 3 atoms have been selected out of 3977 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 3977 SELRPN: 3 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 3 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 3 atoms have been selected out of 3977 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 3977 SELRPN: 3 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 3 atoms have been selected out of 3977 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 3977 SELRPN: 3 atoms have been selected out of 3977 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 3977 SELRPN: 3 atoms have been selected out of 3977 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 3977 SELRPN: 3 atoms have been selected out of 3977 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 3977 SELRPN: 3 atoms have been selected out of 3977 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 3977 SELRPN: 3 atoms have been selected out of 3977 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 3977 SELRPN: 3 atoms have been selected out of 3977 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 3977 SELRPN: 3 atoms have been selected out of 3977 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 3977 SELRPN: 3 atoms have been selected out of 3977 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 3977 SELRPN: 3 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 3 atoms have been selected out of 3977 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 3977 SELRPN: 3 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 2 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 2 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 2 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 2 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 2 atoms have been selected out of 3977 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 3977 SELRPN: 2 atoms have been selected out of 3977 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 3977 SELRPN: 2 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 2 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 2 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 2 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 2 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 2 atoms have been selected out of 3977 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 3977 SELRPN: 2 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 2 atoms have been selected out of 3977 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 3977 SELRPN: 2 atoms have been selected out of 3977 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 3977 SELRPN: 2 atoms have been selected out of 3977 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 3977 SELRPN: 2 atoms have been selected out of 3977 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 3977 SELRPN: 2 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 2 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 2 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 2 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 3 atoms have been selected out of 3977 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 3977 SELRPN: 3 atoms have been selected out of 3977 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 3977 SELRPN: 3 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 3 atoms have been selected out of 3977 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 3977 SELRPN: 3 atoms have been selected out of 3977 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 3977 SELRPN: 3 atoms have been selected out of 3977 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 3977 SELRPN: 3 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 3 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 3 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 3 atoms have been selected out of 3977 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 3977 SELRPN: 3 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 3 atoms have been selected out of 3977 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 3977 SELRPN: 3 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 3 atoms have been selected out of 3977 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 3977 SELRPN: 3 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 3 atoms have been selected out of 3977 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 3977 SELRPN: 3 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 3 atoms have been selected out of 3977 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 3977 SELRPN: 3 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 3 atoms have been selected out of 3977 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 3977 SELRPN: 3 atoms have been selected out of 3977 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 3977 SELRPN: 3 atoms have been selected out of 3977 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 3977 SELRPN: 3 atoms have been selected out of 3977 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 3977 SELRPN: 3 atoms have been selected out of 3977 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 3977 SELRPN: 3 atoms have been selected out of 3977 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 3977 SELRPN: 3 atoms have been selected out of 3977 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 3977 SELRPN: 3 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 3 atoms have been selected out of 3977 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 3977 SELRPN: 3 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 3 atoms have been selected out of 3977 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 3977 SELRPN: 3 atoms have been selected out of 3977 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 3977 SELRPN: 3 atoms have been selected out of 3977 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 3977 SELRPN: 3 atoms have been selected out of 3977 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 3977 SELRPN: 3 atoms have been selected out of 3977 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 3977 SELRPN: 3 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 3 atoms have been selected out of 3977 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 3977 SELRPN: 3 atoms have been selected out of 3977 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 3977 SELRPN: 3 atoms have been selected out of 3977 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 3977 SELRPN: 3 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 2 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 2 atoms have been selected out of 3977 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 3977 SELRPN: 2 atoms have been selected out of 3977 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 3977 SELRPN: 2 atoms have been selected out of 3977 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 3977 SELRPN: 2 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 2 atoms have been selected out of 3977 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 3977 SELRPN: 2 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 2 atoms have been selected out of 3977 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 3977 SELRPN: 2 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 2 atoms have been selected out of 3977 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 3977 SELRPN: 2 atoms have been selected out of 3977 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 3977 SELRPN: 2 atoms have been selected out of 3977 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 3977 SELRPN: 2 atoms have been selected out of 3977 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 3977 SELRPN: 2 atoms have been selected out of 3977 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 3977 SELRPN: 2 atoms have been selected out of 3977 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 3977 SELRPN: 2 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 2 atoms have been selected out of 3977 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 3977 SELRPN: 2 atoms have been selected out of 3977 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 3977 SELRPN: 2 atoms have been selected out of 3977 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 3977 SELRPN: 2 atoms have been selected out of 3977 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 3977 SELRPN: 2 atoms have been selected out of 3977 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 3977 SELRPN: 2 atoms have been selected out of 3977 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 3977 SELRPN: 2 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 2 atoms have been selected out of 3977 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 3977 SELRPN: 2 atoms have been selected out of 3977 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 3977 SELRPN: 3 atoms have been selected out of 3977 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 3977 SELRPN: 3 atoms have been selected out of 3977 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 3977 SELRPN: 2 atoms have been selected out of 3977 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 3977 SELRPN: 3 atoms have been selected out of 3977 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 3977 SELRPN: 3 atoms have been selected out of 3977 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 3977 SELRPN: 2 atoms have been selected out of 3977 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 3977 SELRPN: 2 atoms have been selected out of 3977 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 3977 SELRPN: 6 atoms have been selected out of 3977 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 3977 SELRPN: 6 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 6 atoms have been selected out of 3977 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 3977 SELRPN: 2 atoms have been selected out of 3977 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 3977 SELRPN: 2 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 2 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 2 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 2 atoms have been selected out of 3977 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 3977 SELRPN: 2 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 2 atoms have been selected out of 3977 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 3977 SELRPN: 2 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 2 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 2 atoms have been selected out of 3977 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 3977 SELRPN: 2 atoms have been selected out of 3977 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 3977 SELRPN: 6 atoms have been selected out of 3977 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 3977 SELRPN: 6 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 6 atoms have been selected out of 3977 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 3977 SELRPN: 6 atoms have been selected out of 3977 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 3977 SELRPN: 2 atoms have been selected out of 3977 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 3977 SELRPN: 6 atoms have been selected out of 3977 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 3977 SELRPN: 6 atoms have been selected out of 3977 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 3977 SELRPN: 2 atoms have been selected out of 3977 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 3977 SELRPN: 2 atoms have been selected out of 3977 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 3977 SELRPN: 6 atoms have been selected out of 3977 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 3977 SELRPN: 6 atoms have been selected out of 3977 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 3977 SELRPN: 2 atoms have been selected out of 3977 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 3977 SELRPN: 2 atoms have been selected out of 3977 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 3977 SELRPN: 6 atoms have been selected out of 3977 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 3977 SELRPN: 2 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 2 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 2 atoms have been selected out of 3977 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 3977 SELRPN: 2 atoms have been selected out of 3977 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 3977 SELRPN: 2 atoms have been selected out of 3977 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 3977 SELRPN: 2 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 2 atoms have been selected out of 3977 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 3977 SELRPN: 2 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 2 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 2 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 2 atoms have been selected out of 3977 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 3977 SELRPN: 2 atoms have been selected out of 3977 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 3977 SELRPN: 2 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 2 atoms have been selected out of 3977 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 3977 SELRPN: 2 atoms have been selected out of 3977 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 3977 SELRPN: 2 atoms have been selected out of 3977 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 3977 SELRPN: 2 atoms have been selected out of 3977 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 3977 SELRPN: 2 atoms have been selected out of 3977 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 3977 SELRPN: 6 atoms have been selected out of 3977 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 3977 SELRPN: 6 atoms have been selected out of 3977 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 3977 SELRPN: 2 atoms have been selected out of 3977 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 3977 SELRPN: 6 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 6 atoms have been selected out of 3977 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 3977 SELRPN: 3 atoms have been selected out of 3977 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 3977 SELRPN: 3 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 6 atoms have been selected out of 3977 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 3977 SELRPN: 3 atoms have been selected out of 3977 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 3977 SELRPN: 3 atoms have been selected out of 3977 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 3977 SELRPN: 2 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 2 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 6 atoms have been selected out of 3977 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 3977 SELRPN: 2 atoms have been selected out of 3977 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 3977 SELRPN: 2 atoms have been selected out of 3977 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 3977 SELRPN: 2 atoms have been selected out of 3977 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 3977 SELRPN: 2 atoms have been selected out of 3977 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 3977 SELRPN: 2 atoms have been selected out of 3977 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 3977 SELRPN: 2 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 2 atoms have been selected out of 3977 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 3977 SELRPN: 2 atoms have been selected out of 3977 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 3977 SELRPN: 2 atoms have been selected out of 3977 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 3977 SELRPN: 2 atoms have been selected out of 3977 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 3977 SELRPN: 2 atoms have been selected out of 3977 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 3977 SELRPN: 2 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 2 atoms have been selected out of 3977 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 3977 SELRPN: 2 atoms have been selected out of 3977 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 3977 SELRPN: 2 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 2 atoms have been selected out of 3977 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 3977 SELRPN: 2 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 2 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 2 atoms have been selected out of 3977 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 3977 SELRPN: 2 atoms have been selected out of 3977 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 3977 SELRPN: 2 atoms have been selected out of 3977 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 3977 SELRPN: 2 atoms have been selected out of 3977 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 3977 SELRPN: 6 atoms have been selected out of 3977 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 3977 SELRPN: 3 atoms have been selected out of 3977 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 3977 SELRPN: 3 atoms have been selected out of 3977 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 3977 SELRPN: 2 atoms have been selected out of 3977 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 3977 SELRPN: 6 atoms have been selected out of 3977 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 3977 SELRPN: 6 atoms have been selected out of 3977 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 3977 SELRPN: 2 atoms have been selected out of 3977 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 3977 SELRPN: 2 atoms have been selected out of 3977 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 3977 SELRPN: 2 atoms have been selected out of 3977 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 3977 SELRPN: 6 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 2 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 2 atoms have been selected out of 3977 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 3977 SELRPN: 2 atoms have been selected out of 3977 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 3977 SELRPN: 6 atoms have been selected out of 3977 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 3977 SELRPN: 2 atoms have been selected out of 3977 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 3977 SELRPN: 6 atoms have been selected out of 3977 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 3977 SELRPN: 2 atoms have been selected out of 3977 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 3977 SELRPN: 2 atoms have been selected out of 3977 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 3977 SELRPN: 2 atoms have been selected out of 3977 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 3977 SELRPN: 2 atoms have been selected out of 3977 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 3977 SELRPN: 6 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 2 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 2 atoms have been selected out of 3977 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 3977 SELRPN: 2 atoms have been selected out of 3977 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 3977 SELRPN: 2 atoms have been selected out of 3977 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 3977 SELRPN: 6 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 6 atoms have been selected out of 3977 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 3977 SELRPN: 3 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 6 atoms have been selected out of 3977 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 3977 SELRPN: 3 atoms have been selected out of 3977 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 3977 SELRPN: 3 atoms have been selected out of 3977 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 3977 SELRPN: 2 atoms have been selected out of 3977 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 3977 SELRPN: 2 atoms have been selected out of 3977 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 3977 SELRPN: 6 atoms have been selected out of 3977 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 3977 SELRPN: 2 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 2 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 2 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 2 atoms have been selected out of 3977 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 3977 SELRPN: 6 atoms have been selected out of 3977 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 3977 SELRPN: 2 atoms have been selected out of 3977 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 3977 SELRPN: 2 atoms have been selected out of 3977 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 3977 SELRPN: 6 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 2 atoms have been selected out of 3977 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 3977 SELRPN: 2 atoms have been selected out of 3977 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 3977 SELRPN: 6 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 2 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 2 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 2 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 2 atoms have been selected out of 3977 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 3977 SELRPN: 6 atoms have been selected out of 3977 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 3977 SELRPN: 2 atoms have been selected out of 3977 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 3977 SELRPN: 2 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 2 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 2 atoms have been selected out of 3977 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 3977 SELRPN: 2 atoms have been selected out of 3977 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 3977 SELRPN: 2 atoms have been selected out of 3977 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 3977 SELRPN: 2 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 2 atoms have been selected out of 3977 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 3977 SELRPN: 6 atoms have been selected out of 3977 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 3977 SELRPN: 2 atoms have been selected out of 3977 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 3977 SELRPN: 6 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 2 atoms have been selected out of 3977 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 3977 SELRPN: 2 atoms have been selected out of 3977 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 3977 SELRPN: 6 atoms have been selected out of 3977 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 3977 SELRPN: 2 atoms have been selected out of 3977 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 3977 SELRPN: 6 atoms have been selected out of 3977 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 3977 SELRPN: 6 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 2 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 2 atoms have been selected out of 3977 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 3977 SELRPN: 2 atoms have been selected out of 3977 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 3977 SELRPN: 2 atoms have been selected out of 3977 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 3977 SELRPN: 6 atoms have been selected out of 3977 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 3977 SELRPN: 2 atoms have been selected out of 3977 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 3977 SELRPN: 2 atoms have been selected out of 3977 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 3977 SELRPN: 2 atoms have been selected out of 3977 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 3977 SELRPN: 6 atoms have been selected out of 3977 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 3977 SELRPN: 2 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 6 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 2 atoms have been selected out of 3977 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 3977 SELRPN: 2 atoms have been selected out of 3977 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 3977 SELRPN: 2 atoms have been selected out of 3977 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 3977 SELRPN: 2 atoms have been selected out of 3977 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 3977 SELRPN: 2 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 2 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 2 atoms have been selected out of 3977 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 3977 SELRPN: 6 atoms have been selected out of 3977 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 3977 SELRPN: 6 atoms have been selected out of 3977 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 3977 SELRPN: 6 atoms have been selected out of 3977 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 3977 SELRPN: 6 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 6 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 2 atoms have been selected out of 3977 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 3977 SELRPN: 2 atoms have been selected out of 3977 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 3977 SELRPN: 6 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 6 atoms have been selected out of 3977 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 3977 SELRPN: 3 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 3 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 6 atoms have been selected out of 3977 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 3977 SELRPN: 3 atoms have been selected out of 3977 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 3977 SELRPN: 3 atoms have been selected out of 3977 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 3977 SELRPN: 2 atoms have been selected out of 3977 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 3977 SELRPN: 6 atoms have been selected out of 3977 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 3977 SELRPN: 6 atoms have been selected out of 3977 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 3977 SELRPN: 6 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 6 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 6 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 2 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 2 atoms have been selected out of 3977 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 3977 SELRPN: 2 atoms have been selected out of 3977 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 3977 SELRPN: 2 atoms have been selected out of 3977 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 3977 SELRPN: 2 atoms have been selected out of 3977 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 3977 SELRPN: 6 atoms have been selected out of 3977 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 3977 SELRPN: 6 atoms have been selected out of 3977 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 3977 SELRPN: 2 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 2 atoms have been selected out of 3977 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 3977 SELRPN: 2 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 2 atoms have been selected out of 3977 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 3977 SELRPN: 2 atoms have been selected out of 3977 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 3977 SELRPN: 2 atoms have been selected out of 3977 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 3977 SELRPN: 6 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 6 atoms have been selected out of 3977 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 3977 SELRPN: 3 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 3 atoms have been selected out of 3977 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 3977 SELRPN: 2 atoms have been selected out of 3977 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 3977 SELRPN: 2 atoms have been selected out of 3977 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 3977 SELRPN: 6 atoms have been selected out of 3977 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 3977 SELRPN: 6 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 3 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 6 atoms have been selected out of 3977 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 3977 SELRPN: 3 atoms have been selected out of 3977 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 3977 SELRPN: 3 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 3 atoms have been selected out of 3977 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 3977 SELRPN: 6 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 6 atoms have been selected out of 3977 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 3977 SELRPN: 2 atoms have been selected out of 3977 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 3977 SELRPN: 6 atoms have been selected out of 3977 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 3977 SELRPN: 6 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 6 atoms have been selected out of 3977 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 3977 SELRPN: 3 atoms have been selected out of 3977 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 3977 SELRPN: 3 atoms have been selected out of 3977 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 3977 SELRPN: 6 atoms have been selected out of 3977 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 3977 SELRPN: 3 atoms have been selected out of 3977 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 3977 SELRPN: 3 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 6 atoms have been selected out of 3977 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 3977 SELRPN: 6 atoms have been selected out of 3977 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 3977 SELRPN: 3 atoms have been selected out of 3977 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 3977 SELRPN: 3 atoms have been selected out of 3977 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 3977 SELRPN: 6 atoms have been selected out of 3977 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 3977 SELRPN: 3 atoms have been selected out of 3977 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 3977 SELRPN: 3 atoms have been selected out of 3977 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 3977 SELRPN: 2 atoms have been selected out of 3977 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 3977 SELRPN: 2 atoms have been selected out of 3977 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 3977 SELRPN: 2 atoms have been selected out of 3977 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 3977 SELRPN: 2 atoms have been selected out of 3977 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 3977 SELRPN: 2 atoms have been selected out of 3977 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 3977 SELRPN: 2 atoms have been selected out of 3977 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 3977 SELRPN: 6 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 6 atoms have been selected out of 3977 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 3977 SELRPN: 3 atoms have been selected out of 3977 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 3977 SELRPN: 3 atoms have been selected out of 3977 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 3977 SELRPN: 2 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 6 atoms have been selected out of 3977 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 3977 SELRPN: 3 atoms have been selected out of 3977 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 3977 SELRPN: 3 atoms have been selected out of 3977 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 3977 SELRPN: 6 atoms have been selected out of 3977 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 3977 SELRPN: 2 atoms have been selected out of 3977 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 3977 SELRPN: 6 atoms have been selected out of 3977 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 3977 SELRPN: 6 atoms have been selected out of 3977 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 3977 SELRPN: 2 atoms have been selected out of 3977 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 3977 SELRPN: 6 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 2 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 6 atoms have been selected out of 3977 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 3977 SELRPN: 2 atoms have been selected out of 3977 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 3977 SELRPN: 6 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 2 atoms have been selected out of 3977 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 3977 SELRPN: 2 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 2 atoms have been selected out of 3977 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 3977 SELRPN: 2 atoms have been selected out of 3977 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 3977 SELRPN: 2 atoms have been selected out of 3977 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 3977 SELRPN: 6 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 2 atoms have been selected out of 3977 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 3977 SELRPN: 2 atoms have been selected out of 3977 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 3977 SELRPN: 2 atoms have been selected out of 3977 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 3977 SELRPN: 2 atoms have been selected out of 3977 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 3977 SELRPN: 2 atoms have been selected out of 3977 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 3977 SELRPN: 6 atoms have been selected out of 3977 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 3977 SELRPN: 2 atoms have been selected out of 3977 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 3977 SELRPN: 6 atoms have been selected out of 3977 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 3977 SELRPN: 2 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 2 atoms have been selected out of 3977 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 3977 SELRPN: 2 atoms have been selected out of 3977 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 3977 SELRPN: 2 atoms have been selected out of 3977 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 3977 SELRPN: 2 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 2 atoms have been selected out of 3977 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 3977 SELRPN: 2 atoms have been selected out of 3977 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 3977 SELRPN: 2 atoms have been selected out of 3977 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 3977 SELRPN: 2 atoms have been selected out of 3977 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 3977 SELRPN: 2 atoms have been selected out of 3977 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 3977 SELRPN: 6 atoms have been selected out of 3977 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 3977 SELRPN: 2 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 2 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 2 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 2 atoms have been selected out of 3977 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 3977 SELRPN: 2 atoms have been selected out of 3977 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 3977 SELRPN: 2 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 2 atoms have been selected out of 3977 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 3977 SELRPN: 2 atoms have been selected out of 3977 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 3977 SELRPN: 2 atoms have been selected out of 3977 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 3977 SELRPN: 6 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 3 atoms have been selected out of 3977 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 3977 SELRPN: 2 atoms have been selected out of 3977 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 3977 SELRPN: 6 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 2 atoms have been selected out of 3977 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 3977 SELRPN: 6 atoms have been selected out of 3977 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 3977 SELRPN: 2 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 6 atoms have been selected out of 3977 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 3977 SELRPN: 3 atoms have been selected out of 3977 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 3977 SELRPN: 3 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 2 atoms have been selected out of 3977 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 3977 SELRPN: 2 atoms have been selected out of 3977 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 3977 SELRPN: 6 atoms have been selected out of 3977 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 3977 SELRPN: 2 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 6 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 6 atoms have been selected out of 3977 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 3977 SELRPN: 6 atoms have been selected out of 3977 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 3977 SELRPN: 2 atoms have been selected out of 3977 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 3977 SELRPN: 6 atoms have been selected out of 3977 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 3977 SELRPN: 2 atoms have been selected out of 3977 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 3977 SELRPN: 6 atoms have been selected out of 3977 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 3977 SELRPN: 6 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 2 atoms have been selected out of 3977 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 3977 SELRPN: 6 atoms have been selected out of 3977 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 3977 SELRPN: 2 atoms have been selected out of 3977 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 3977 SELRPN: 2 atoms have been selected out of 3977 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 3977 SELRPN: 6 atoms have been selected out of 3977 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 3977 SELRPN: 2 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 6 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 2 atoms have been selected out of 3977 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 3977 SELRPN: 2 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 2 atoms have been selected out of 3977 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 3977 SELRPN: 6 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 6 atoms have been selected out of 3977 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 3977 SELRPN: 2 atoms have been selected out of 3977 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 3977 SELRPN: 6 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 6 atoms have been selected out of 3977 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 3977 SELRPN: 6 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 2 atoms have been selected out of 3977 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 3977 SELRPN: 2 atoms have been selected out of 3977 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 3977 SELRPN: 2 atoms have been selected out of 3977 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 3977 SELRPN: 2 atoms have been selected out of 3977 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 3977 SELRPN: 2 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 2 atoms have been selected out of 3977 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 3977 SELRPN: 2 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 2 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 2 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 2 atoms have been selected out of 3977 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 3977 SELRPN: 2 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 2 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 2 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 6 atoms have been selected out of 3977 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 3977 SELRPN: 6 atoms have been selected out of 3977 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 3977 SELRPN: 6 atoms have been selected out of 3977 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 3977 SELRPN: 2 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 2 atoms have been selected out of 3977 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 3977 SELRPN: 2 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 6 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 2 atoms have been selected out of 3977 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 3977 SELRPN: 2 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN> (segi " " and resi 2 and name n ) SELRPN: 1 atoms have been selected out of 3977 SELRPN> (segi " " and resi 2 and name ca ) SELRPN: 1 atoms have been selected out of 3977 SELRPN> (segi " " and resi 2 and name c ) SELRPN: 1 atoms have been selected out of 3977 force-constant= 1 -81 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 2 and name n ) SELRPN: 1 atoms have been selected out of 3977 SELRPN> (segi " " and resi 2 and name ca ) SELRPN: 1 atoms have been selected out of 3977 SELRPN> (segi " " and resi 2 and name c ) SELRPN: 1 atoms have been selected out of 3977 SELRPN> (segi " " and resi 3 and name n ) SELRPN: 1 atoms have been selected out of 3977 force-constant= 1 126 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 3 and name c ) SELRPN: 1 atoms have been selected out of 3977 SELRPN> (segi " " and resi 4 and name n ) SELRPN: 1 atoms have been selected out of 3977 SELRPN> (segi " " and resi 4 and name ca ) SELRPN: 1 atoms have been selected out of 3977 SELRPN> (segi " " and resi 4 and name c ) SELRPN: 1 atoms have been selected out of 3977 force-constant= 1 -117 25 2 DIHEDRAL>assign SELRPN> (segi " " and resi 4 and name n ) SELRPN: 1 atoms have been selected out of 3977 SELRPN> (segi " " and resi 4 and name ca ) SELRPN: 1 atoms have been selected out of 3977 SELRPN> (segi " " and resi 4 and name c ) SELRPN: 1 atoms have been selected out of 3977 SELRPN> (segi " " and resi 5 and name n ) SELRPN: 1 atoms have been selected out of 3977 force-constant= 1 142 20 2 DIHEDRAL>assign SELRPN> (segi " " and resi 4 and name c ) SELRPN: 1 atoms have been selected out of 3977 SELRPN> (segi " " and resi 5 and name n ) SELRPN: 1 atoms have been selected out of 3977 SELRPN> (segi " " and resi 5 and name ca ) SELRPN: 1 atoms have been selected out of 3977 SELRPN> (segi " " and resi 5 and name c ) SELRPN: 1 atoms have been selected out of 3977 force-constant= 1 -111 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 5 and name n ) SELRPN: 1 atoms have been selected out of 3977 SELRPN> (segi " " and resi 5 and name ca ) SELRPN: 1 atoms have been selected out of 3977 SELRPN> (segi " " and resi 5 and name c ) SELRPN: 1 atoms have been selected out of 3977 SELRPN> (segi " " and resi 6 and name n ) SELRPN: 1 atoms have been selected out of 3977 force-constant= 1 126 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 5 and name c ) SELRPN: 1 atoms have been selected out of 3977 SELRPN> (segi " " and resi 6 and name n ) SELRPN: 1 atoms have been selected out of 3977 SELRPN> (segi " " and resi 6 and name ca ) SELRPN: 1 atoms have been selected out of 3977 SELRPN> (segi " " and resi 6 and name c ) SELRPN: 1 atoms have been selected out of 3977 force-constant= 1 -92 22 2 DIHEDRAL>assign SELRPN> (segi " " and resi 6 and name n ) SELRPN: 1 atoms have been selected out of 3977 SELRPN> (segi " " and resi 6 and name ca ) SELRPN: 1 atoms have been selected out of 3977 SELRPN> (segi " " and resi 6 and name c ) SELRPN: 1 atoms have been selected out of 3977 SELRPN> (segi " " and resi 7 and name n ) SELRPN: 1 atoms have been selected out of 3977 force-constant= 1 129 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 6 and name c ) SELRPN: 1 atoms have been selected out of 3977 SELRPN> (segi " " and resi 7 and name n ) SELRPN: 1 atoms have been selected out of 3977 SELRPN> (segi " " and resi 7 and name ca ) SELRPN: 1 atoms have been selected out of 3977 SELRPN> (segi " " and resi 7 and name c ) SELRPN: 1 atoms have been selected out of 3977 force-constant= 1 -106 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 7 and name n ) SELRPN: 1 atoms have been selected out of 3977 SELRPN> (segi " " and resi 7 and name ca ) SELRPN: 1 atoms have been selected out of 3977 SELRPN> (segi " " and resi 7 and name c ) SELRPN: 1 atoms have been selected out of 3977 SELRPN> (segi " " and resi 8 and name n ) SELRPN: 1 atoms have been selected out of 3977 force-constant= 1 142 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 7 and name c ) SELRPN: 1 atoms have been selected out of 3977 SELRPN> (segi " " and resi 8 and name n ) SELRPN: 1 atoms have been selected out of 3977 SELRPN> (segi " " and resi 8 and name ca ) SELRPN: 1 atoms have been selected out of 3977 SELRPN> (segi " " and resi 8 and name c ) SELRPN: 1 atoms have been selected out of 3977 force-constant= 1 -129 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 8 and name n ) SELRPN: 1 atoms have been selected out of 3977 SELRPN> (segi " " and resi 8 and name ca ) SELRPN: 1 atoms have been selected out of 3977 SELRPN> (segi " " and resi 8 and name c ) SELRPN: 1 atoms have been selected out of 3977 SELRPN> (segi " " and resi 9 and name n ) SELRPN: 1 atoms have been selected out of 3977 force-constant= 1 133 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 8 and name c ) SELRPN: 1 atoms have been selected out of 3977 SELRPN> (segi " " and resi 9 and name n ) SELRPN: 1 atoms have been selected out of 3977 SELRPN> (segi " " and resi 9 and name ca ) SELRPN: 1 atoms have been selected out of 3977 SELRPN> (segi " " and resi 9 and name c ) SELRPN: 1 atoms have been selected out of 3977 force-constant= 1 -111 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 9 and name n ) SELRPN: 1 atoms have been selected out of 3977 SELRPN> (segi " " and resi 9 and name ca ) SELRPN: 1 atoms have been selected out of 3977 SELRPN> (segi " " and resi 9 and name c ) SELRPN: 1 atoms have been selected out of 3977 SELRPN> (segi " " and resi 10 and name n ) SELRPN: 1 atoms have been selected out of 3977 force-constant= 1 127 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 10 and name c ) SELRPN: 1 atoms have been selected out of 3977 SELRPN> (segi " " and resi 11 and name n ) SELRPN: 1 atoms have been selected out of 3977 SELRPN> (segi " " and resi 11 and name ca ) SELRPN: 1 atoms have been selected out of 3977 SELRPN> (segi " " and resi 11 and name c ) SELRPN: 1 atoms have been selected out of 3977 force-constant= 1 -131 22 2 DIHEDRAL>assign SELRPN> (segi " " and resi 11 and name n ) SELRPN: 1 atoms have been selected out of 3977 SELRPN> (segi " " and resi 11 and name ca ) SELRPN: 1 atoms have been selected out of 3977 SELRPN> (segi " " and resi 11 and name c ) SELRPN: 1 atoms have been selected out of 3977 SELRPN> (segi " " and resi 12 and name n ) SELRPN: 1 atoms have been selected out of 3977 force-constant= 1 155 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 13 and name c ) SELRPN: 1 atoms have been selected out of 3977 SELRPN> (segi " " and resi 14 and name n ) SELRPN: 1 atoms have been selected out of 3977 SELRPN> (segi " " and resi 14 and name ca ) SELRPN: 1 atoms have been selected out of 3977 SELRPN> (segi " " and resi 14 and name c ) SELRPN: 1 atoms have been selected out of 3977 force-constant= 1 -105 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 14 and name n ) SELRPN: 1 atoms have been selected out of 3977 SELRPN> (segi " " and resi 14 and name ca ) SELRPN: 1 atoms have been selected out of 3977 SELRPN> (segi " " and resi 14 and name c ) SELRPN: 1 atoms have been selected out of 3977 SELRPN> (segi " " and resi 15 and name n ) SELRPN: 1 atoms have been selected out of 3977 force-constant= 1 143 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 15 and name c ) SELRPN: 1 atoms have been selected out of 3977 SELRPN> (segi " " and resi 16 and name n ) SELRPN: 1 atoms have been selected out of 3977 SELRPN> (segi " " and resi 16 and name ca ) SELRPN: 1 atoms have been selected out of 3977 SELRPN> (segi " " and resi 16 and name c ) SELRPN: 1 atoms have been selected out of 3977 force-constant= 1 -109 24 2 DIHEDRAL>assign SELRPN> (segi " " and resi 16 and name n ) SELRPN: 1 atoms have been selected out of 3977 SELRPN> (segi " " and resi 16 and name ca ) SELRPN: 1 atoms have been selected out of 3977 SELRPN> (segi " " and resi 16 and name c ) SELRPN: 1 atoms have been selected out of 3977 SELRPN> (segi " " and resi 17 and name n ) SELRPN: 1 atoms have been selected out of 3977 force-constant= 1 125 27 2 DIHEDRAL>assign SELRPN> (segi " " and resi 17 and name n ) SELRPN: 1 atoms have been selected out of 3977 SELRPN> (segi " " and resi 17 and name ca ) SELRPN: 1 atoms have been selected out of 3977 SELRPN> (segi " " and resi 17 and name c ) SELRPN: 1 atoms have been selected out of 3977 SELRPN> (segi " " and resi 18 and name n ) SELRPN: 1 atoms have been selected out of 3977 force-constant= 1 133 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 17 and name c ) SELRPN: 1 atoms have been selected out of 3977 SELRPN> (segi " " and resi 18 and name n ) SELRPN: 1 atoms have been selected out of 3977 SELRPN> (segi " " and resi 18 and name ca ) SELRPN: 1 atoms have been selected out of 3977 SELRPN> (segi " " and resi 18 and name c ) SELRPN: 1 atoms have been selected out of 3977 force-constant= 1 -109 24 2 DIHEDRAL>assign SELRPN> (segi " " and resi 18 and name n ) SELRPN: 1 atoms have been selected out of 3977 SELRPN> (segi " " and resi 18 and name ca ) SELRPN: 1 atoms have been selected out of 3977 SELRPN> (segi " " and resi 18 and name c ) SELRPN: 1 atoms have been selected out of 3977 SELRPN> (segi " " and resi 19 and name n ) SELRPN: 1 atoms have been selected out of 3977 force-constant= 1 141 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 18 and name c ) SELRPN: 1 atoms have been selected out of 3977 SELRPN> (segi " " and resi 19 and name n ) SELRPN: 1 atoms have been selected out of 3977 SELRPN> (segi " " and resi 19 and name ca ) SELRPN: 1 atoms have been selected out of 3977 SELRPN> (segi " " and resi 19 and name c ) SELRPN: 1 atoms have been selected out of 3977 force-constant= 1 -96 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 19 and name n ) SELRPN: 1 atoms have been selected out of 3977 SELRPN> (segi " " and resi 19 and name ca ) SELRPN: 1 atoms have been selected out of 3977 SELRPN> (segi " " and resi 19 and name c ) SELRPN: 1 atoms have been selected out of 3977 SELRPN> (segi " " and resi 20 and name n ) SELRPN: 1 atoms have been selected out of 3977 force-constant= 1 133 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 19 and name c ) SELRPN: 1 atoms have been selected out of 3977 SELRPN> (segi " " and resi 20 and name n ) SELRPN: 1 atoms have been selected out of 3977 SELRPN> (segi " " and resi 20 and name ca ) SELRPN: 1 atoms have been selected out of 3977 SELRPN> (segi " " and resi 20 and name c ) SELRPN: 1 atoms have been selected out of 3977 force-constant= 1 -137 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 20 and name n ) SELRPN: 1 atoms have been selected out of 3977 SELRPN> (segi " " and resi 20 and name ca ) SELRPN: 1 atoms have been selected out of 3977 SELRPN> (segi " " and resi 20 and name c ) SELRPN: 1 atoms have been selected out of 3977 SELRPN> (segi " " and resi 21 and name n ) SELRPN: 1 atoms have been selected out of 3977 force-constant= 1 146 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 20 and name c ) SELRPN: 1 atoms have been selected out of 3977 SELRPN> (segi " " and resi 21 and name n ) SELRPN: 1 atoms have been selected out of 3977 SELRPN> (segi " " and resi 21 and name ca ) SELRPN: 1 atoms have been selected out of 3977 SELRPN> (segi " " and resi 21 and name c ) SELRPN: 1 atoms have been selected out of 3977 force-constant= 1 -105 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 21 and name n ) SELRPN: 1 atoms have been selected out of 3977 SELRPN> (segi " " and resi 21 and name ca ) SELRPN: 1 atoms have been selected out of 3977 SELRPN> (segi " " and resi 21 and name c ) SELRPN: 1 atoms have been selected out of 3977 SELRPN> (segi " " and resi 22 and name n ) SELRPN: 1 atoms have been selected out of 3977 force-constant= 1 133 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 21 and name c ) SELRPN: 1 atoms have been selected out of 3977 SELRPN> (segi " " and resi 22 and name n ) SELRPN: 1 atoms have been selected out of 3977 SELRPN> (segi " " and resi 22 and name ca ) SELRPN: 1 atoms have been selected out of 3977 SELRPN> (segi " " and resi 22 and name c ) SELRPN: 1 atoms have been selected out of 3977 force-constant= 1 -140 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 22 and name n ) SELRPN: 1 atoms have been selected out of 3977 SELRPN> (segi " " and resi 22 and name ca ) SELRPN: 1 atoms have been selected out of 3977 SELRPN> (segi " " and resi 22 and name c ) SELRPN: 1 atoms have been selected out of 3977 SELRPN> (segi " " and resi 23 and name n ) SELRPN: 1 atoms have been selected out of 3977 force-constant= 1 151 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 23 and name n ) SELRPN: 1 atoms have been selected out of 3977 SELRPN> (segi " " and resi 23 and name ca ) SELRPN: 1 atoms have been selected out of 3977 SELRPN> (segi " " and resi 23 and name c ) SELRPN: 1 atoms have been selected out of 3977 SELRPN> (segi " " and resi 24 and name n ) SELRPN: 1 atoms have been selected out of 3977 force-constant= 1 132 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 26 and name c ) SELRPN: 1 atoms have been selected out of 3977 SELRPN> (segi " " and resi 27 and name n ) SELRPN: 1 atoms have been selected out of 3977 SELRPN> (segi " " and resi 27 and name ca ) SELRPN: 1 atoms have been selected out of 3977 SELRPN> (segi " " and resi 27 and name c ) SELRPN: 1 atoms have been selected out of 3977 force-constant= 1 -109 25 2 DIHEDRAL>assign SELRPN> (segi " " and resi 27 and name n ) SELRPN: 1 atoms have been selected out of 3977 SELRPN> (segi " " and resi 27 and name ca ) SELRPN: 1 atoms have been selected out of 3977 SELRPN> (segi " " and resi 27 and name c ) SELRPN: 1 atoms have been selected out of 3977 SELRPN> (segi " " and resi 28 and name n ) SELRPN: 1 atoms have been selected out of 3977 force-constant= 1 150 35 2 DIHEDRAL>assign SELRPN> (segi " " and resi 27 and name c ) SELRPN: 1 atoms have been selected out of 3977 SELRPN> (segi " " and resi 28 and name n ) SELRPN: 1 atoms have been selected out of 3977 SELRPN> (segi " " and resi 28 and name ca ) SELRPN: 1 atoms have been selected out of 3977 SELRPN> (segi " " and resi 28 and name c ) SELRPN: 1 atoms have been selected out of 3977 force-constant= 1 -63 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 28 and name n ) SELRPN: 1 atoms have been selected out of 3977 SELRPN> (segi " " and resi 28 and name ca ) SELRPN: 1 atoms have been selected out of 3977 SELRPN> (segi " " and resi 28 and name c ) SELRPN: 1 atoms have been selected out of 3977 SELRPN> (segi " " and resi 29 and name n ) SELRPN: 1 atoms have been selected out of 3977 force-constant= 1 -33 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 28 and name c ) SELRPN: 1 atoms have been selected out of 3977 SELRPN> (segi " " and resi 29 and name n ) SELRPN: 1 atoms have been selected out of 3977 SELRPN> (segi " " and resi 29 and name ca ) SELRPN: 1 atoms have been selected out of 3977 SELRPN> (segi " " and resi 29 and name c ) SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN> (segi " " and resi 29 and name ca ) SELRPN: 1 atoms have been selected out of 3977 SELRPN> (segi " " and resi 29 and name c ) SELRPN: 1 atoms have been selected out of 3977 SELRPN> (segi " " and resi 30 and name n ) SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN> (segi " " and resi 30 and name n ) SELRPN: 1 atoms have been selected out of 3977 SELRPN> (segi " " and resi 30 and name ca ) SELRPN: 1 atoms have been selected out of 3977 SELRPN> (segi " " and resi 30 and name c ) SELRPN: 1 atoms have been selected out of 3977 force-constant= 1 -66 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 30 and name n ) SELRPN: 1 atoms have been selected out of 3977 SELRPN> (segi " " and resi 30 and name ca ) SELRPN: 1 atoms have been selected out of 3977 SELRPN> (segi " " and resi 30 and name c ) SELRPN: 1 atoms have been selected out of 3977 SELRPN> (segi " " and resi 31 and name n ) SELRPN: 1 atoms have been selected out of 3977 force-constant= 1 -35 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 30 and name c ) SELRPN: 1 atoms have been selected out of 3977 SELRPN> (segi " " and resi 31 and name n ) SELRPN: 1 atoms have been selected out of 3977 SELRPN> (segi " " and resi 31 and name ca ) SELRPN: 1 atoms have been selected out of 3977 SELRPN> (segi " " and resi 31 and name c ) SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN> (segi " " and resi 31 and name ca ) SELRPN: 1 atoms have been selected out of 3977 SELRPN> (segi " " and resi 31 and name c ) SELRPN: 1 atoms have been selected out of 3977 SELRPN> (segi " " and resi 32 and name n ) SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN> (segi " " and resi 32 and name n ) SELRPN: 1 atoms have been selected out of 3977 SELRPN> (segi " " and resi 32 and name ca ) SELRPN: 1 atoms have been selected out of 3977 SELRPN> (segi " " and resi 32 and name c ) SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN> (segi " " and resi 32 and name ca ) SELRPN: 1 atoms have been selected out of 3977 SELRPN> (segi " " and resi 32 and name c ) SELRPN: 1 atoms have been selected out of 3977 SELRPN> (segi " " and resi 33 and name n ) SELRPN: 1 atoms have been selected out of 3977 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 3977 SELRPN> (segi " " and resi 33 and name n ) SELRPN: 1 atoms have been selected out of 3977 SELRPN> (segi " " and resi 33 and name ca ) SELRPN: 1 atoms have been selected out of 3977 SELRPN> (segi " " and resi 33 and name c ) SELRPN: 1 atoms have been selected out of 3977 force-constant= 1 -69 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 33 and name n ) SELRPN: 1 atoms have been selected out of 3977 SELRPN> (segi " " and resi 33 and name ca ) SELRPN: 1 atoms have been selected out of 3977 SELRPN> (segi " " and resi 33 and name c ) SELRPN: 1 atoms have been selected out of 3977 SELRPN> (segi " " and resi 34 and name n ) SELRPN: 1 atoms have been selected out of 3977 force-constant= 1 -35 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 33 and name c ) SELRPN: 1 atoms have been selected out of 3977 SELRPN> (segi " " and resi 34 and name n ) SELRPN: 1 atoms have been selected out of 3977 SELRPN> (segi " " and resi 34 and name ca ) SELRPN: 1 atoms have been selected out of 3977 SELRPN> (segi " " and resi 34 and name c ) SELRPN: 1 atoms have been selected out of 3977 force-constant= 1 -74 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 34 and name n ) SELRPN: 1 atoms have been selected out of 3977 SELRPN> (segi " " and resi 34 and name ca ) SELRPN: 1 atoms have been selected out of 3977 SELRPN> (segi " " and resi 34 and name c ) SELRPN: 1 atoms have been selected out of 3977 SELRPN> (segi " " and resi 35 and name n ) SELRPN: 1 atoms have been selected out of 3977 force-constant= 1 -32 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 34 and name c ) SELRPN: 1 atoms have been selected out of 3977 SELRPN> (segi " " and resi 35 and name n ) SELRPN: 1 atoms have been selected out of 3977 SELRPN> (segi " " and resi 35 and name ca ) SELRPN: 1 atoms have been selected out of 3977 SELRPN> (segi " " and resi 35 and name c ) SELRPN: 1 atoms have been selected out of 3977 force-constant= 1 -67 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 35 and name n ) SELRPN: 1 atoms have been selected out of 3977 SELRPN> (segi " " and resi 35 and name ca ) SELRPN: 1 atoms have been selected out of 3977 SELRPN> (segi " " and resi 35 and name c ) SELRPN: 1 atoms have been selected out of 3977 SELRPN> (segi " " and resi 36 and name n ) SELRPN: 1 atoms have been selected out of 3977 force-constant= 1 -40 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 35 and name c ) SELRPN: 1 atoms have been selected out of 3977 SELRPN> (segi " " and resi 36 and name n ) SELRPN: 1 atoms have been selected out of 3977 SELRPN> (segi " " and resi 36 and name ca ) SELRPN: 1 atoms have been selected out of 3977 SELRPN> (segi " " and resi 36 and name c ) SELRPN: 1 atoms have been selected out of 3977 force-constant= 1 -65 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 36 and name n ) SELRPN: 1 atoms have been selected out of 3977 SELRPN> (segi " " and resi 36 and name ca ) SELRPN: 1 atoms have been selected out of 3977 SELRPN> (segi " " and resi 36 and name c ) SELRPN: 1 atoms have been selected out of 3977 SELRPN> (segi " " and resi 37 and name n ) SELRPN: 1 atoms have been selected out of 3977 force-constant= 1 -42 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 36 and name c ) SELRPN: 1 atoms have been selected out of 3977 SELRPN> (segi " " and resi 37 and name n ) SELRPN: 1 atoms have been selected out of 3977 SELRPN> (segi " " and resi 37 and name ca ) SELRPN: 1 atoms have been selected out of 3977 SELRPN> (segi " " and resi 37 and name c ) SELRPN: 1 atoms have been selected out of 3977 force-constant= 1 -65 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 37 and name n ) SELRPN: 1 atoms have been selected out of 3977 SELRPN> (segi " " and resi 37 and name ca ) SELRPN: 1 atoms have been selected out of 3977 SELRPN> (segi " " and resi 37 and name c ) SELRPN: 1 atoms have been selected out of 3977 SELRPN> (segi " " and resi 38 and name n ) SELRPN: 1 atoms have been selected out of 3977 force-constant= 1 -36 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 37 and name c ) SELRPN: 1 atoms have been selected out of 3977 SELRPN> (segi " " and resi 38 and name n ) SELRPN: 1 atoms have been selected out of 3977 SELRPN> (segi " " and resi 38 and name ca ) SELRPN: 1 atoms have been selected out of 3977 SELRPN> (segi " " and resi 38 and name c ) SELRPN: 1 atoms have been selected out of 3977 force-constant= 1 -73 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 38 and name n ) SELRPN: 1 atoms have been selected out of 3977 SELRPN> (segi " " and resi 38 and name ca ) SELRPN: 1 atoms have been selected out of 3977 SELRPN> (segi " " and resi 38 and name c ) SELRPN: 1 atoms have been selected out of 3977 SELRPN> (segi " " and resi 39 and name n ) SELRPN: 1 atoms have been selected out of 3977 force-constant= 1 -31 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 38 and name c ) SELRPN: 1 atoms have been selected out of 3977 SELRPN> (segi " " and resi 39 and name n ) SELRPN: 1 atoms have been selected out of 3977 SELRPN> (segi " " and resi 39 and name ca ) SELRPN: 1 atoms have been selected out of 3977 SELRPN> (segi " " and resi 39 and name c ) SELRPN: 1 atoms have been selected out of 3977 force-constant= 1 -98 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 39 and name n ) SELRPN: 1 atoms have been selected out of 3977 SELRPN> (segi " " and resi 39 and name ca ) SELRPN: 1 atoms have been selected out of 3977 SELRPN> (segi " " and resi 39 and name c ) SELRPN: 1 atoms have been selected out of 3977 SELRPN> (segi " " and resi 40 and name n ) SELRPN: 1 atoms have been selected out of 3977 force-constant= 1 -3 24 2 DIHEDRAL>assign SELRPN> (segi " " and resi 42 and name c ) SELRPN: 1 atoms have been selected out of 3977 SELRPN> (segi " " and resi 43 and name n ) SELRPN: 1 atoms have been selected out of 3977 SELRPN> (segi " " and resi 43 and name ca ) SELRPN: 1 atoms have been selected out of 3977 SELRPN> (segi " " and resi 43 and name c ) SELRPN: 1 atoms have been selected out of 3977 force-constant= 1 -74 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 43 and name n ) SELRPN: 1 atoms have been selected out of 3977 SELRPN> (segi " " and resi 43 and name ca ) SELRPN: 1 atoms have been selected out of 3977 SELRPN> (segi " " and resi 43 and name c ) SELRPN: 1 atoms have been selected out of 3977 SELRPN> (segi " " and resi 44 and name n ) SELRPN: 1 atoms have been selected out of 3977 force-constant= 1 -30 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 43 and name c ) SELRPN: 1 atoms have been selected out of 3977 SELRPN> (segi " " and resi 44 and name n ) SELRPN: 1 atoms have been selected out of 3977 SELRPN> (segi " " and resi 44 and name ca ) SELRPN: 1 atoms have been selected out of 3977 SELRPN> (segi " " and resi 44 and name c ) SELRPN: 1 atoms have been selected out of 3977 force-constant= 1 -79 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 44 and name n ) SELRPN: 1 atoms have been selected out of 3977 SELRPN> (segi " " and resi 44 and name ca ) SELRPN: 1 atoms have been selected out of 3977 SELRPN> (segi " " and resi 44 and name c ) SELRPN: 1 atoms have been selected out of 3977 SELRPN> (segi " " and resi 45 and name n ) SELRPN: 1 atoms have been selected out of 3977 force-constant= 1 -23 22 2 DIHEDRAL>assign SELRPN> (segi " " and resi 45 and name c ) SELRPN: 1 atoms have been selected out of 3977 SELRPN> (segi " " and resi 46 and name n ) SELRPN: 1 atoms have been selected out of 3977 SELRPN> (segi " " and resi 46 and name ca ) SELRPN: 1 atoms have been selected out of 3977 SELRPN> (segi " " and resi 46 and name c ) SELRPN: 1 atoms have been selected out of 3977 force-constant= 1 -120 23 2 DIHEDRAL>assign SELRPN> (segi " " and resi 46 and name n ) SELRPN: 1 atoms have been selected out of 3977 SELRPN> (segi " " and resi 46 and name ca ) SELRPN: 1 atoms have been selected out of 3977 SELRPN> (segi " " and resi 46 and name c ) SELRPN: 1 atoms have been selected out of 3977 SELRPN> (segi " " and resi 47 and name n ) SELRPN: 1 atoms have been selected out of 3977 force-constant= 1 133 20 2 DIHEDRAL>assign SELRPN> (segi " " and resi 46 and name c ) SELRPN: 1 atoms have been selected out of 3977 SELRPN> (segi " " and resi 47 and name n ) SELRPN: 1 atoms have been selected out of 3977 SELRPN> (segi " " and resi 47 and name ca ) SELRPN: 1 atoms have been selected out of 3977 SELRPN> (segi " " and resi 47 and name c ) SELRPN: 1 atoms have been selected out of 3977 force-constant= 1 -112 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 47 and name n ) SELRPN: 1 atoms have been selected out of 3977 SELRPN> (segi " " and resi 47 and name ca ) SELRPN: 1 atoms have been selected out of 3977 SELRPN> (segi " " and resi 47 and name c ) SELRPN: 1 atoms have been selected out of 3977 SELRPN> (segi " " and resi 48 and name n ) SELRPN: 1 atoms have been selected out of 3977 force-constant= 1 131 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 47 and name c ) SELRPN: 1 atoms have been selected out of 3977 SELRPN> (segi " " and resi 48 and name n ) SELRPN: 1 atoms have been selected out of 3977 SELRPN> (segi " " and resi 48 and name ca ) SELRPN: 1 atoms have been selected out of 3977 SELRPN> (segi " " and resi 48 and name c ) SELRPN: 1 atoms have been selected out of 3977 force-constant= 1 -108 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 48 and name n ) SELRPN: 1 atoms have been selected out of 3977 SELRPN> (segi " " and resi 48 and name ca ) SELRPN: 1 atoms have been selected out of 3977 SELRPN> (segi " " and resi 48 and name c ) SELRPN: 1 atoms have been selected out of 3977 SELRPN> (segi " " and resi 49 and name n ) SELRPN: 1 atoms have been selected out of 3977 force-constant= 1 130 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 48 and name c ) SELRPN: 1 atoms have been selected out of 3977 SELRPN> (segi " " and resi 49 and name n ) SELRPN: 1 atoms have been selected out of 3977 SELRPN> (segi " " and resi 49 and name ca ) SELRPN: 1 atoms have been selected out of 3977 SELRPN> (segi " " and resi 49 and name c ) SELRPN: 1 atoms have been selected out of 3977 force-constant= 1 -128 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 49 and name n ) SELRPN: 1 atoms have been selected out of 3977 SELRPN> (segi " " and resi 49 and name ca ) SELRPN: 1 atoms have been selected out of 3977 SELRPN> (segi " " and resi 49 and name c ) SELRPN: 1 atoms have been selected out of 3977 SELRPN> (segi " " and resi 50 and name n ) SELRPN: 1 atoms have been selected out of 3977 force-constant= 1 150 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 49 and name c ) SELRPN: 1 atoms have been selected out of 3977 SELRPN> (segi " " and resi 50 and name n ) SELRPN: 1 atoms have been selected out of 3977 SELRPN> (segi " " and resi 50 and name ca ) SELRPN: 1 atoms have been selected out of 3977 SELRPN> (segi " " and resi 50 and name c ) SELRPN: 1 atoms have been selected out of 3977 force-constant= 1 -123 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 50 and name n ) SELRPN: 1 atoms have been selected out of 3977 SELRPN> (segi " " and resi 50 and name ca ) SELRPN: 1 atoms have been selected out of 3977 SELRPN> (segi " " and resi 50 and name c ) SELRPN: 1 atoms have been selected out of 3977 SELRPN> (segi " " and resi 51 and name n ) SELRPN: 1 atoms have been selected out of 3977 force-constant= 1 121 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 50 and name c ) SELRPN: 1 atoms have been selected out of 3977 SELRPN> (segi " " and resi 51 and name n ) SELRPN: 1 atoms have been selected out of 3977 SELRPN> (segi " " and resi 51 and name ca ) SELRPN: 1 atoms have been selected out of 3977 SELRPN> (segi " " and resi 51 and name c ) SELRPN: 1 atoms have been selected out of 3977 force-constant= 1 -110 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 51 and name n ) SELRPN: 1 atoms have been selected out of 3977 SELRPN> (segi " " and resi 51 and name ca ) SELRPN: 1 atoms have been selected out of 3977 SELRPN> (segi " " and resi 51 and name c ) SELRPN: 1 atoms have been selected out of 3977 SELRPN> (segi " " and resi 52 and name n ) SELRPN: 1 atoms have been selected out of 3977 force-constant= 1 146 23 2 DIHEDRAL>assign SELRPN> (segi " " and resi 56 and name c ) SELRPN: 1 atoms have been selected out of 3977 SELRPN> (segi " " and resi 57 and name n ) SELRPN: 1 atoms have been selected out of 3977 SELRPN> (segi " " and resi 57 and name ca ) SELRPN: 1 atoms have been selected out of 3977 SELRPN> (segi " " and resi 57 and name c ) SELRPN: 1 atoms have been selected out of 3977 force-constant= 1 -70 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 57 and name n ) SELRPN: 1 atoms have been selected out of 3977 SELRPN> (segi " " and resi 57 and name ca ) SELRPN: 1 atoms have been selected out of 3977 SELRPN> (segi " " and resi 57 and name c ) SELRPN: 1 atoms have been selected out of 3977 SELRPN> (segi " " and resi 58 and name n ) SELRPN: 1 atoms have been selected out of 3977 force-constant= 1 131 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 57 and name c ) SELRPN: 1 atoms have been selected out of 3977 SELRPN> (segi " " and resi 58 and name n ) SELRPN: 1 atoms have been selected out of 3977 SELRPN> (segi " " and resi 58 and name ca ) SELRPN: 1 atoms have been selected out of 3977 SELRPN> (segi " " and resi 58 and name c ) SELRPN: 1 atoms have been selected out of 3977 force-constant= 1 -94 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 58 and name n ) SELRPN: 1 atoms have been selected out of 3977 SELRPN> (segi " " and resi 58 and name ca ) SELRPN: 1 atoms have been selected out of 3977 SELRPN> (segi " " and resi 58 and name c ) SELRPN: 1 atoms have been selected out of 3977 SELRPN> (segi " " and resi 59 and name n ) SELRPN: 1 atoms have been selected out of 3977 force-constant= 1 -31 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 59 and name c ) SELRPN: 1 atoms have been selected out of 3977 SELRPN> (segi " " and resi 60 and name n ) SELRPN: 1 atoms have been selected out of 3977 SELRPN> (segi " " and resi 60 and name ca ) SELRPN: 1 atoms have been selected out of 3977 SELRPN> (segi " " and resi 60 and name c ) SELRPN: 1 atoms have been selected out of 3977 force-constant= 1 -112 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 60 and name n ) SELRPN: 1 atoms have been selected out of 3977 SELRPN> (segi " " and resi 60 and name ca ) SELRPN: 1 atoms have been selected out of 3977 SELRPN> (segi " " and resi 60 and name c ) SELRPN: 1 atoms have been selected out of 3977 SELRPN> (segi " " and resi 61 and name n ) SELRPN: 1 atoms have been selected out of 3977 force-constant= 1 132 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 61 and name c ) SELRPN: 1 atoms have been selected out of 3977 SELRPN> (segi " " and resi 62 and name n ) SELRPN: 1 atoms have been selected out of 3977 SELRPN> (segi " " and resi 62 and name ca ) SELRPN: 1 atoms have been selected out of 3977 SELRPN> (segi " " and resi 62 and name c ) SELRPN: 1 atoms have been selected out of 3977 force-constant= 1 93 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 62 and name n ) SELRPN: 1 atoms have been selected out of 3977 SELRPN> (segi " " and resi 62 and name ca ) SELRPN: 1 atoms have been selected out of 3977 SELRPN> (segi " " and resi 62 and name c ) SELRPN: 1 atoms have been selected out of 3977 SELRPN> (segi " " and resi 63 and name n ) SELRPN: 1 atoms have been selected out of 3977 force-constant= 1 8 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 66 and name c ) SELRPN: 1 atoms have been selected out of 3977 SELRPN> (segi " " and resi 67 and name n ) SELRPN: 1 atoms have been selected out of 3977 SELRPN> (segi " " and resi 67 and name ca ) SELRPN: 1 atoms have been selected out of 3977 SELRPN> (segi " " and resi 67 and name c ) SELRPN: 1 atoms have been selected out of 3977 force-constant= 1 -105 29 2 DIHEDRAL>assign SELRPN> (segi " " and resi 67 and name n ) SELRPN: 1 atoms have been selected out of 3977 SELRPN> (segi " " and resi 67 and name ca ) SELRPN: 1 atoms have been selected out of 3977 SELRPN> (segi " " and resi 67 and name c ) SELRPN: 1 atoms have been selected out of 3977 SELRPN> (segi " " and resi 68 and name n ) SELRPN: 1 atoms have been selected out of 3977 force-constant= 1 165 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 67 and name c ) SELRPN: 1 atoms have been selected out of 3977 SELRPN> (segi " " and resi 68 and name n ) SELRPN: 1 atoms have been selected out of 3977 SELRPN> (segi " " and resi 68 and name ca ) SELRPN: 1 atoms have been selected out of 3977 SELRPN> (segi " " and resi 68 and name c ) SELRPN: 1 atoms have been selected out of 3977 force-constant= 1 -61 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 68 and name n ) SELRPN: 1 atoms have been selected out of 3977 SELRPN> (segi " " and resi 68 and name ca ) SELRPN: 1 atoms have been selected out of 3977 SELRPN> (segi " " and resi 68 and name c ) SELRPN: 1 atoms have been selected out of 3977 SELRPN> (segi " " and resi 69 and name n ) SELRPN: 1 atoms have been selected out of 3977 force-constant= 1 -36 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 68 and name c ) SELRPN: 1 atoms have been selected out of 3977 SELRPN> (segi " " and resi 69 and name n ) SELRPN: 1 atoms have been selected out of 3977 SELRPN> (segi " " and resi 69 and name ca ) SELRPN: 1 atoms have been selected out of 3977 SELRPN> (segi " " and resi 69 and name c ) SELRPN: 1 atoms have been selected out of 3977 force-constant= 1 -65 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 69 and name n ) SELRPN: 1 atoms have been selected out of 3977 SELRPN> (segi " " and resi 69 and name ca ) SELRPN: 1 atoms have been selected out of 3977 SELRPN> (segi " " and resi 69 and name c ) SELRPN: 1 atoms have been selected out of 3977 SELRPN> (segi " " and resi 70 and name n ) SELRPN: 1 atoms have been selected out of 3977 force-constant= 1 -37 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 69 and name c ) SELRPN: 1 atoms have been selected out of 3977 SELRPN> (segi " " and resi 70 and name n ) SELRPN: 1 atoms have been selected out of 3977 SELRPN> (segi " " and resi 70 and name ca ) SELRPN: 1 atoms have been selected out of 3977 SELRPN> (segi " " and resi 70 and name c ) SELRPN: 1 atoms have been selected out of 3977 force-constant= 1 -68 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 70 and name n ) SELRPN: 1 atoms have been selected out of 3977 SELRPN> (segi " " and resi 70 and name ca ) SELRPN: 1 atoms have been selected out of 3977 SELRPN> (segi " " and resi 70 and name c ) SELRPN: 1 atoms have been selected out of 3977 SELRPN> (segi " " and resi 71 and name n ) SELRPN: 1 atoms have been selected out of 3977 force-constant= 1 -29 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 70 and name c ) SELRPN: 1 atoms have been selected out of 3977 SELRPN> (segi " " and resi 71 and name n ) SELRPN: 1 atoms have been selected out of 3977 SELRPN> (segi " " and resi 71 and name ca ) SELRPN: 1 atoms have been selected out of 3977 SELRPN> (segi " " and resi 71 and name c ) SELRPN: 1 atoms have been selected out of 3977 force-constant= 1 -89 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 71 and name n ) SELRPN: 1 atoms have been selected out of 3977 SELRPN> (segi " " and resi 71 and name ca ) SELRPN: 1 atoms have been selected out of 3977 SELRPN> (segi " " and resi 71 and name c ) SELRPN: 1 atoms have been selected out of 3977 SELRPN> (segi " " and resi 72 and name n ) SELRPN: 1 atoms have been selected out of 3977 force-constant= 1 3 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 75 and name c ) SELRPN: 1 atoms have been selected out of 3977 SELRPN> (segi " " and resi 76 and name n ) SELRPN: 1 atoms have been selected out of 3977 SELRPN> (segi " " and resi 76 and name ca ) SELRPN: 1 atoms have been selected out of 3977 SELRPN> (segi " " and resi 76 and name c ) SELRPN: 1 atoms have been selected out of 3977 force-constant= 1 86 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 76 and name n ) SELRPN: 1 atoms have been selected out of 3977 SELRPN> (segi " " and resi 76 and name ca ) SELRPN: 1 atoms have been selected out of 3977 SELRPN> (segi " " and resi 76 and name c ) SELRPN: 1 atoms have been selected out of 3977 SELRPN> (segi " " and resi 77 and name n ) SELRPN: 1 atoms have been selected out of 3977 force-constant= 1 1 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 76 and name c ) SELRPN: 1 atoms have been selected out of 3977 SELRPN> (segi " " and resi 77 and name n ) SELRPN: 1 atoms have been selected out of 3977 SELRPN> (segi " " and resi 77 and name ca ) SELRPN: 1 atoms have been selected out of 3977 SELRPN> (segi " " and resi 77 and name c ) SELRPN: 1 atoms have been selected out of 3977 force-constant= 1 -90 28 2 DIHEDRAL>assign SELRPN> (segi " " and resi 77 and name n ) SELRPN: 1 atoms have been selected out of 3977 SELRPN> (segi " " and resi 77 and name ca ) SELRPN: 1 atoms have been selected out of 3977 SELRPN> (segi " " and resi 77 and name c ) SELRPN: 1 atoms have been selected out of 3977 SELRPN> (segi " " and resi 78 and name n ) SELRPN: 1 atoms have been selected out of 3977 force-constant= 1 137 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 77 and name c ) SELRPN: 1 atoms have been selected out of 3977 SELRPN> (segi " " and resi 78 and name n ) SELRPN: 1 atoms have been selected out of 3977 SELRPN> (segi " " and resi 78 and name ca ) SELRPN: 1 atoms have been selected out of 3977 SELRPN> (segi " " and resi 78 and name c ) SELRPN: 1 atoms have been selected out of 3977 force-constant= 1 -122 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 78 and name n ) SELRPN: 1 atoms have been selected out of 3977 SELRPN> (segi " " and resi 78 and name ca ) SELRPN: 1 atoms have been selected out of 3977 SELRPN> (segi " " and resi 78 and name c ) SELRPN: 1 atoms have been selected out of 3977 SELRPN> (segi " " and resi 79 and name n ) SELRPN: 1 atoms have been selected out of 3977 force-constant= 1 138 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 78 and name c ) SELRPN: 1 atoms have been selected out of 3977 SELRPN> (segi " " and resi 79 and name n ) SELRPN: 1 atoms have been selected out of 3977 SELRPN> (segi " " and resi 79 and name ca ) SELRPN: 1 atoms have been selected out of 3977 SELRPN> (segi " " and resi 79 and name c ) SELRPN: 1 atoms have been selected out of 3977 force-constant= 1 -114 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 79 and name n ) SELRPN: 1 atoms have been selected out of 3977 SELRPN> (segi " " and resi 79 and name ca ) SELRPN: 1 atoms have been selected out of 3977 SELRPN> (segi " " and resi 79 and name c ) SELRPN: 1 atoms have been selected out of 3977 SELRPN> (segi " " and resi 80 and name n ) SELRPN: 1 atoms have been selected out of 3977 force-constant= 1 125 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 79 and name c ) SELRPN: 1 atoms have been selected out of 3977 SELRPN> (segi " " and resi 80 and name n ) SELRPN: 1 atoms have been selected out of 3977 SELRPN> (segi " " and resi 80 and name ca ) SELRPN: 1 atoms have been selected out of 3977 SELRPN> (segi " " and resi 80 and name c ) SELRPN: 1 atoms have been selected out of 3977 force-constant= 1 -112 20 2 DIHEDRAL>assign SELRPN> (segi " " and resi 80 and name n ) SELRPN: 1 atoms have been selected out of 3977 SELRPN> (segi " " and resi 80 and name ca ) SELRPN: 1 atoms have been selected out of 3977 SELRPN> (segi " " and resi 80 and name c ) SELRPN: 1 atoms have been selected out of 3977 SELRPN> (segi " " and resi 81 and name n ) SELRPN: 1 atoms have been selected out of 3977 force-constant= 1 132 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 80 and name c ) SELRPN: 1 atoms have been selected out of 3977 SELRPN> (segi " " and resi 81 and name n ) SELRPN: 1 atoms have been selected out of 3977 SELRPN> (segi " " and resi 81 and name ca ) SELRPN: 1 atoms have been selected out of 3977 SELRPN> (segi " " and resi 81 and name c ) SELRPN: 1 atoms have been selected out of 3977 force-constant= 1 -112 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 81 and name n ) SELRPN: 1 atoms have been selected out of 3977 SELRPN> (segi " " and resi 81 and name ca ) SELRPN: 1 atoms have been selected out of 3977 SELRPN> (segi " " and resi 81 and name c ) SELRPN: 1 atoms have been selected out of 3977 SELRPN> (segi " " and resi 82 and name n ) SELRPN: 1 atoms have been selected out of 3977 force-constant= 1 132 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 81 and name c ) SELRPN: 1 atoms have been selected out of 3977 SELRPN> (segi " " and resi 82 and name n ) SELRPN: 1 atoms have been selected out of 3977 SELRPN> (segi " " and resi 82 and name ca ) SELRPN: 1 atoms have been selected out of 3977 SELRPN> (segi " " and resi 82 and name c ) SELRPN: 1 atoms have been selected out of 3977 force-constant= 1 -133 28 2 DIHEDRAL>assign SELRPN> (segi " " and resi 82 and name n ) SELRPN: 1 atoms have been selected out of 3977 SELRPN> (segi " " and resi 82 and name ca ) SELRPN: 1 atoms have been selected out of 3977 SELRPN> (segi " " and resi 82 and name c ) SELRPN: 1 atoms have been selected out of 3977 SELRPN> (segi " " and resi 83 and name n ) SELRPN: 1 atoms have been selected out of 3977 force-constant= 1 148 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 82 and name c ) SELRPN: 1 atoms have been selected out of 3977 SELRPN> (segi " " and resi 83 and name n ) SELRPN: 1 atoms have been selected out of 3977 SELRPN> (segi " " and resi 83 and name ca ) SELRPN: 1 atoms have been selected out of 3977 SELRPN> (segi " " and resi 83 and name c ) SELRPN: 1 atoms have been selected out of 3977 force-constant= 1 -92 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 83 and name n ) SELRPN: 1 atoms have been selected out of 3977 SELRPN> (segi " " and resi 83 and name ca ) SELRPN: 1 atoms have been selected out of 3977 SELRPN> (segi " " and resi 83 and name c ) SELRPN: 1 atoms have been selected out of 3977 SELRPN> (segi " " and resi 84 and name n ) SELRPN: 1 atoms have been selected out of 3977 force-constant= 1 126 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 84 and name c ) SELRPN: 1 atoms have been selected out of 3977 SELRPN> (segi " " and resi 85 and name n ) SELRPN: 1 atoms have been selected out of 3977 SELRPN> (segi " " and resi 85 and name ca ) SELRPN: 1 atoms have been selected out of 3977 SELRPN> (segi " " and resi 85 and name c ) SELRPN: 1 atoms have been selected out of 3977 force-constant= 1 -78 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 85 and name n ) SELRPN: 1 atoms have been selected out of 3977 SELRPN> (segi " " and resi 85 and name ca ) SELRPN: 1 atoms have been selected out of 3977 SELRPN> (segi " " and resi 85 and name c ) SELRPN: 1 atoms have been selected out of 3977 SELRPN> (segi " " and resi 86 and name n ) SELRPN: 1 atoms have been selected out of 3977 force-constant= 1 -9 22 2 DIHEDRAL>assign SELRPN> (segi " " and resi 85 and name c ) SELRPN: 1 atoms have been selected out of 3977 SELRPN> (segi " " and resi 86 and name n ) SELRPN: 1 atoms have been selected out of 3977 SELRPN> (segi " " and resi 86 and name ca ) SELRPN: 1 atoms have been selected out of 3977 SELRPN> (segi " " and resi 86 and name c ) SELRPN: 1 atoms have been selected out of 3977 force-constant= 1 -98 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 86 and name n ) SELRPN: 1 atoms have been selected out of 3977 SELRPN> (segi " " and resi 86 and name ca ) SELRPN: 1 atoms have been selected out of 3977 SELRPN> (segi " " and resi 86 and name c ) SELRPN: 1 atoms have been selected out of 3977 SELRPN> (segi " " and resi 87 and name n ) SELRPN: 1 atoms have been selected out of 3977 force-constant= 1 6 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 87 and name c ) SELRPN: 1 atoms have been selected out of 3977 SELRPN> (segi " " and resi 88 and name n ) SELRPN: 1 atoms have been selected out of 3977 SELRPN> (segi " " and resi 88 and name ca ) SELRPN: 1 atoms have been selected out of 3977 SELRPN> (segi " " and resi 88 and name c ) SELRPN: 1 atoms have been selected out of 3977 force-constant= 1 -82 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 88 and name n ) SELRPN: 1 atoms have been selected out of 3977 SELRPN> (segi " " and resi 88 and name ca ) SELRPN: 1 atoms have been selected out of 3977 SELRPN> (segi " " and resi 88 and name c ) SELRPN: 1 atoms have been selected out of 3977 SELRPN> (segi " " and resi 89 and name n ) SELRPN: 1 atoms have been selected out of 3977 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 $ACCEPT set to 0.000000E+00 (real) X-PLOR> X-PLOR> ! since we do not use SHAKe, increase the water bond angle energy constant X-PLOR> parameter PARRDR> angle (resn tip3) (resn tip3) (resn tip3) 500 TOKEN SELRPN: 2592 atoms have been selected out of 3977 SELRPN: 2592 atoms have been selected out of 3977 SELRPN: 2592 atoms have been selected out of 3977 PARRDR> end X-PLOR> X-PLOR> ! reduce improper and angle force constant for some atoms X-PLOR> evaluate ($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 3977 SELRPN: 1385 atoms have been selected out of 3977 SELRPN: 1385 atoms have been selected out of 3977 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 3977 atoms have been selected out of 3977 SELRPN: 3977 atoms have been selected out of 3977 SELRPN: 3977 atoms have been selected out of 3977 SELRPN: 3977 atoms have been selected out of 3977 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 3977 X-PLOR> minimize powell nstep=40 drop=100 end POWELL: number of degrees of freedom= 7776 NBONDS: generating intra-molecular exclusion list with mode= 5 MAKINB: mode 5 found 10344 exclusions, 3543 interactions(1-4) and 6801 GB exclusions NBONDS: found 390908 intra-atom interactions --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-7445.093 grad(E)=17.733 E(BOND)=268.187 E(ANGL)=106.074 | | E(DIHE)=637.746 E(IMPR)=33.474 E(VDW )=819.992 E(ELEC)=-9372.305 | | E(HARM)=0.000 E(CDIH)=1.134 E(NCS )=0.000 E(NOE )=60.606 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.0001 ----------------------- | Etotal =-7529.641 grad(E)=16.562 E(BOND)=274.366 E(ANGL)=115.290 | | E(DIHE)=637.746 E(IMPR)=33.474 E(VDW )=812.650 E(ELEC)=-9464.906 | | E(HARM)=0.000 E(CDIH)=1.134 E(NCS )=0.000 E(NOE )=60.606 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 3 ------ stepsize= 0.0002 ----------------------- | Etotal =-7607.538 grad(E)=16.450 E(BOND)=334.420 E(ANGL)=202.475 | | E(DIHE)=637.746 E(IMPR)=33.474 E(VDW )=796.872 E(ELEC)=-9674.263 | | E(HARM)=0.000 E(CDIH)=1.134 E(NCS )=0.000 E(NOE )=60.606 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0003 ----------------------- | Etotal =-7729.607 grad(E)=15.738 E(BOND)=423.580 E(ANGL)=147.526 | | E(DIHE)=637.746 E(IMPR)=33.474 E(VDW )=782.958 E(ELEC)=-9816.630 | | E(HARM)=0.000 E(CDIH)=1.134 E(NCS )=0.000 E(NOE )=60.606 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0004 ----------------------- | Etotal =-7785.877 grad(E)=15.948 E(BOND)=599.924 E(ANGL)=112.413 | | E(DIHE)=637.746 E(IMPR)=33.474 E(VDW )=767.133 E(ELEC)=-9998.306 | | E(HARM)=0.000 E(CDIH)=1.134 E(NCS )=0.000 E(NOE )=60.606 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= 0.0007 ----------------------- | Etotal =-7960.928 grad(E)=15.702 E(BOND)=632.529 E(ANGL)=114.532 | | E(DIHE)=637.746 E(IMPR)=33.474 E(VDW )=771.456 E(ELEC)=-10212.404 | | E(HARM)=0.000 E(CDIH)=1.134 E(NCS )=0.000 E(NOE )=60.606 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0013 ----------------------- | Etotal =-8068.942 grad(E)=16.887 E(BOND)=859.619 E(ANGL)=130.098 | | E(DIHE)=637.746 E(IMPR)=33.474 E(VDW )=789.157 E(ELEC)=-10580.776 | | E(HARM)=0.000 E(CDIH)=1.134 E(NCS )=0.000 E(NOE )=60.606 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= 0.0009 ----------------------- | Etotal =-8358.577 grad(E)=18.492 E(BOND)=743.135 E(ANGL)=169.749 | | E(DIHE)=637.746 E(IMPR)=33.474 E(VDW )=827.519 E(ELEC)=-10831.939 | | E(HARM)=0.000 E(CDIH)=1.134 E(NCS )=0.000 E(NOE )=60.606 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= 0.0000 ----------------------- | Etotal =-8358.685 grad(E)=18.610 E(BOND)=742.918 E(ANGL)=173.481 | | E(DIHE)=637.746 E(IMPR)=33.474 E(VDW )=828.730 E(ELEC)=-10836.774 | | E(HARM)=0.000 E(CDIH)=1.134 E(NCS )=0.000 E(NOE )=60.606 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 10 ------ stepsize= 0.0004 ----------------------- | Etotal =-8643.553 grad(E)=17.506 E(BOND)=737.543 E(ANGL)=177.935 | | E(DIHE)=637.746 E(IMPR)=33.474 E(VDW )=874.846 E(ELEC)=-11166.836 | | E(HARM)=0.000 E(CDIH)=1.134 E(NCS )=0.000 E(NOE )=60.606 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= 0.0000 ----------------------- | Etotal =-8648.403 grad(E)=17.028 E(BOND)=726.528 E(ANGL)=155.802 | | E(DIHE)=637.746 E(IMPR)=33.474 E(VDW )=867.387 E(ELEC)=-11131.079 | | E(HARM)=0.000 E(CDIH)=1.134 E(NCS )=0.000 E(NOE )=60.606 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= 0.0004 ----------------------- | Etotal =-8762.366 grad(E)=16.088 E(BOND)=549.397 E(ANGL)=138.548 | | E(DIHE)=637.746 E(IMPR)=33.474 E(VDW )=860.060 E(ELEC)=-11043.331 | | E(HARM)=0.000 E(CDIH)=1.134 E(NCS )=0.000 E(NOE )=60.606 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= -0.0001 ----------------------- | Etotal =-8765.827 grad(E)=15.749 E(BOND)=568.258 E(ANGL)=128.270 | | E(DIHE)=637.746 E(IMPR)=33.474 E(VDW )=860.939 E(ELEC)=-11056.254 | | E(HARM)=0.000 E(CDIH)=1.134 E(NCS )=0.000 E(NOE )=60.606 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= 0.0003 ----------------------- | Etotal =-8818.147 grad(E)=15.420 E(BOND)=501.138 E(ANGL)=115.124 | | E(DIHE)=637.746 E(IMPR)=33.474 E(VDW )=858.367 E(ELEC)=-11025.735 | | E(HARM)=0.000 E(CDIH)=1.134 E(NCS )=0.000 E(NOE )=60.606 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 15 ------ stepsize= 0.0003 ----------------------- | Etotal =-8832.639 grad(E)=15.649 E(BOND)=459.462 E(ANGL)=117.681 | | E(DIHE)=637.746 E(IMPR)=33.474 E(VDW )=856.457 E(ELEC)=-10999.199 | | E(HARM)=0.000 E(CDIH)=1.134 E(NCS )=0.000 E(NOE )=60.606 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 16 ------ stepsize= 0.0006 ----------------------- | Etotal =-8873.939 grad(E)=15.905 E(BOND)=412.234 E(ANGL)=181.097 | | E(DIHE)=637.746 E(IMPR)=33.474 E(VDW )=846.123 E(ELEC)=-11046.352 | | E(HARM)=0.000 E(CDIH)=1.134 E(NCS )=0.000 E(NOE )=60.606 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 17 ------ stepsize= -0.0001 ----------------------- | Etotal =-8876.935 grad(E)=15.610 E(BOND)=419.976 E(ANGL)=158.713 | | E(DIHE)=637.746 E(IMPR)=33.474 E(VDW )=848.050 E(ELEC)=-11036.632 | | E(HARM)=0.000 E(CDIH)=1.134 E(NCS )=0.000 E(NOE )=60.606 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 18 ------ stepsize= 0.0005 ----------------------- | Etotal =-8942.740 grad(E)=15.504 E(BOND)=387.466 E(ANGL)=155.390 | | E(DIHE)=637.746 E(IMPR)=33.474 E(VDW )=843.131 E(ELEC)=-11061.686 | | E(HARM)=0.000 E(CDIH)=1.134 E(NCS )=0.000 E(NOE )=60.606 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 19 ------ stepsize= 0.0011 ----------------------- | Etotal =-9006.021 grad(E)=16.116 E(BOND)=384.908 E(ANGL)=155.876 | | E(DIHE)=637.746 E(IMPR)=33.474 E(VDW )=838.825 E(ELEC)=-11118.590 | | E(HARM)=0.000 E(CDIH)=1.134 E(NCS )=0.000 E(NOE )=60.606 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 20 ------ stepsize= 0.0008 ----------------------- | Etotal =-9155.767 grad(E)=16.298 E(BOND)=477.459 E(ANGL)=134.037 | | E(DIHE)=637.746 E(IMPR)=33.474 E(VDW )=819.384 E(ELEC)=-11319.606 | | E(HARM)=0.000 E(CDIH)=1.134 E(NCS )=0.000 E(NOE )=60.606 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 21 ------ stepsize= 0.0002 ----------------------- | Etotal =-9159.828 grad(E)=16.617 E(BOND)=506.950 E(ANGL)=141.184 | | E(DIHE)=637.746 E(IMPR)=33.474 E(VDW )=817.751 E(ELEC)=-11358.672 | | E(HARM)=0.000 E(CDIH)=1.134 E(NCS )=0.000 E(NOE )=60.606 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 22 ------ stepsize= 0.0006 ----------------------- | Etotal =-9197.674 grad(E)=16.783 E(BOND)=767.072 E(ANGL)=160.970 | | E(DIHE)=637.746 E(IMPR)=33.474 E(VDW )=796.802 E(ELEC)=-11655.476 | | E(HARM)=0.000 E(CDIH)=1.134 E(NCS )=0.000 E(NOE )=60.606 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 23 ------ stepsize= -0.0002 ----------------------- | Etotal =-9248.539 grad(E)=15.450 E(BOND)=625.503 E(ANGL)=118.032 | | E(DIHE)=637.746 E(IMPR)=33.474 E(VDW )=803.432 E(ELEC)=-11528.465 | | E(HARM)=0.000 E(CDIH)=1.134 E(NCS )=0.000 E(NOE )=60.606 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 24 ------ stepsize= 0.0003 ----------------------- | Etotal =-9277.204 grad(E)=15.323 E(BOND)=585.883 E(ANGL)=117.144 | | E(DIHE)=637.746 E(IMPR)=33.474 E(VDW )=801.223 E(ELEC)=-11514.414 | | E(HARM)=0.000 E(CDIH)=1.134 E(NCS )=0.000 E(NOE )=60.606 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 25 ------ stepsize= 0.0006 ----------------------- | Etotal =-9299.026 grad(E)=15.527 E(BOND)=537.430 E(ANGL)=120.943 | | E(DIHE)=637.746 E(IMPR)=33.474 E(VDW )=797.446 E(ELEC)=-11487.805 | | E(HARM)=0.000 E(CDIH)=1.134 E(NCS )=0.000 E(NOE )=60.606 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 26 ------ stepsize= 0.0007 ----------------------- | Etotal =-9334.202 grad(E)=16.069 E(BOND)=492.399 E(ANGL)=155.836 | | E(DIHE)=637.746 E(IMPR)=33.474 E(VDW )=804.216 E(ELEC)=-11519.613 | | E(HARM)=0.000 E(CDIH)=1.134 E(NCS )=0.000 E(NOE )=60.606 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 27 ------ stepsize= -0.0002 ----------------------- | Etotal =-9338.241 grad(E)=15.662 E(BOND)=500.604 E(ANGL)=137.934 | | E(DIHE)=637.746 E(IMPR)=33.474 E(VDW )=802.195 E(ELEC)=-11511.933 | | E(HARM)=0.000 E(CDIH)=1.134 E(NCS )=0.000 E(NOE )=60.606 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 391272 intra-atom interactions --------------- cycle= 28 ------ stepsize= 0.0004 ----------------------- | Etotal =-9394.144 grad(E)=15.583 E(BOND)=475.193 E(ANGL)=144.415 | | E(DIHE)=637.746 E(IMPR)=33.474 E(VDW )=816.629 E(ELEC)=-11563.339 | | E(HARM)=0.000 E(CDIH)=1.134 E(NCS )=0.000 E(NOE )=60.606 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 29 ------ stepsize= 0.0003 ----------------------- | Etotal =-9406.487 grad(E)=15.857 E(BOND)=475.209 E(ANGL)=157.652 | | E(DIHE)=637.746 E(IMPR)=33.474 E(VDW )=831.607 E(ELEC)=-11603.914 | | E(HARM)=0.000 E(CDIH)=1.134 E(NCS )=0.000 E(NOE )=60.606 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 30 ------ stepsize= 0.0005 ----------------------- | Etotal =-9428.294 grad(E)=16.367 E(BOND)=452.071 E(ANGL)=140.960 | | E(DIHE)=637.746 E(IMPR)=33.474 E(VDW )=844.242 E(ELEC)=-11598.526 | | E(HARM)=0.000 E(CDIH)=1.134 E(NCS )=0.000 E(NOE )=60.606 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 31 ------ stepsize= -0.0002 ----------------------- | Etotal =-9446.579 grad(E)=15.442 E(BOND)=457.817 E(ANGL)=124.746 | | E(DIHE)=637.746 E(IMPR)=33.474 E(VDW )=838.629 E(ELEC)=-11600.730 | | E(HARM)=0.000 E(CDIH)=1.134 E(NCS )=0.000 E(NOE )=60.606 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 32 ------ stepsize= 0.0003 ----------------------- | Etotal =-9478.621 grad(E)=15.326 E(BOND)=466.908 E(ANGL)=121.890 | | E(DIHE)=637.746 E(IMPR)=33.474 E(VDW )=843.143 E(ELEC)=-11643.522 | | E(HARM)=0.000 E(CDIH)=1.134 E(NCS )=0.000 E(NOE )=60.606 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 33 ------ stepsize= 0.0013 ----------------------- | Etotal =-9530.399 grad(E)=15.783 E(BOND)=557.155 E(ANGL)=136.107 | | E(DIHE)=637.746 E(IMPR)=33.474 E(VDW )=868.606 E(ELEC)=-11825.226 | | E(HARM)=0.000 E(CDIH)=1.134 E(NCS )=0.000 E(NOE )=60.606 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 34 ------ stepsize= 0.0010 ----------------------- | Etotal =-9546.148 grad(E)=16.585 E(BOND)=702.225 E(ANGL)=158.240 | | E(DIHE)=637.746 E(IMPR)=33.474 E(VDW )=923.452 E(ELEC)=-12063.025 | | E(HARM)=0.000 E(CDIH)=1.134 E(NCS )=0.000 E(NOE )=60.606 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 35 ------ stepsize= -0.0004 ----------------------- | Etotal =-9579.071 grad(E)=15.597 E(BOND)=617.572 E(ANGL)=129.370 | | E(DIHE)=637.746 E(IMPR)=33.474 E(VDW )=894.497 E(ELEC)=-11953.468 | | E(HARM)=0.000 E(CDIH)=1.134 E(NCS )=0.000 E(NOE )=60.606 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 36 ------ stepsize= 0.0005 ----------------------- | Etotal =-9637.433 grad(E)=15.404 E(BOND)=544.002 E(ANGL)=118.126 | | E(DIHE)=637.746 E(IMPR)=33.474 E(VDW )=911.092 E(ELEC)=-11943.612 | | E(HARM)=0.000 E(CDIH)=1.134 E(NCS )=0.000 E(NOE )=60.606 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 37 ------ stepsize= 0.0003 ----------------------- | Etotal =-9646.432 grad(E)=15.675 E(BOND)=516.744 E(ANGL)=120.318 | | E(DIHE)=637.746 E(IMPR)=33.474 E(VDW )=921.633 E(ELEC)=-11938.087 | | E(HARM)=0.000 E(CDIH)=1.134 E(NCS )=0.000 E(NOE )=60.606 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 38 ------ stepsize= 0.0007 ----------------------- | Etotal =-9682.051 grad(E)=15.997 E(BOND)=477.602 E(ANGL)=166.282 | | E(DIHE)=637.746 E(IMPR)=33.474 E(VDW )=940.595 E(ELEC)=-11999.488 | | E(HARM)=0.000 E(CDIH)=1.134 E(NCS )=0.000 E(NOE )=60.606 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 39 ------ stepsize= -0.0002 ----------------------- | Etotal =-9693.380 grad(E)=15.493 E(BOND)=482.314 E(ANGL)=137.023 | | E(DIHE)=637.746 E(IMPR)=33.474 E(VDW )=933.824 E(ELEC)=-11979.499 | | E(HARM)=0.000 E(CDIH)=1.134 E(NCS )=0.000 E(NOE )=60.606 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 40 ------ stepsize= 0.0005 ----------------------- | Etotal =-9729.418 grad(E)=15.351 E(BOND)=432.082 E(ANGL)=135.918 | | E(DIHE)=637.746 E(IMPR)=33.474 E(VDW )=916.931 E(ELEC)=-11947.308 | | E(HARM)=0.000 E(CDIH)=1.134 E(NCS )=0.000 E(NOE )=60.606 | | 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 | ------------------------------------------------------------------------------- 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 3977 X-PLOR> vector do (refx=x) (all) SELRPN: 3977 atoms have been selected out of 3977 X-PLOR> vector do (refy=y) (all) SELRPN: 3977 atoms have been selected out of 3977 X-PLOR> vector do (refz=z) (all) SELRPN: 3977 atoms have been selected out of 3977 X-PLOR> restraints harmonic HARMonic> exponent = 2 HARMonic> end X-PLOR> vector do (harmonic = 0) (all) SELRPN: 3977 atoms have been selected out of 3977 X-PLOR> vector do (harmonic = 10) (not name h*) SELRPN: 1559 atoms have been selected out of 3977 X-PLOR> vector do (harmonic = 20.0)(resname ANI and name OO) SELRPN: 0 atoms have been selected out of 3977 X-PLOR> vector do (harmonic = 0.0) (resname ANI and name Z ) SELRPN: 0 atoms have been selected out of 3977 X-PLOR> vector do (harmonic = 0.0) (resname ANI and name X ) SELRPN: 0 atoms have been selected out of 3977 X-PLOR> vector do (harmonic = 0.0) (resname ANI and name Y ) SELRPN: 0 atoms have been selected out of 3977 X-PLOR> X-PLOR> constraints CONS> interaction (not resname ANI) (not resname ANI) SELRPN: 3977 atoms have been selected out of 3977 SELRPN: 3977 atoms have been selected out of 3977 CONS> interaction ( resname ANI) ( resname ANI) SELRPN: 0 atoms have been selected out of 3977 SELRPN: 0 atoms have been selected out of 3977 CONS> end X-PLOR> X-PLOR> minimize powell nstep=40 drop=10 end POWELL: number of degrees of freedom= 11931 NBONDS: generating intra-molecular exclusion list with mode= 5 MAKINB: mode 5 found 10344 exclusions, 3543 interactions(1-4) and 6801 GB exclusions NBONDS: found 391613 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 =-9729.418 grad(E)=15.351 E(BOND)=432.082 E(ANGL)=135.918 | | E(DIHE)=637.746 E(IMPR)=33.474 E(VDW )=916.931 E(ELEC)=-11947.308 | | E(HARM)=0.000 E(CDIH)=1.134 E(NCS )=0.000 E(NOE )=60.606 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.0000 ----------------------- | Etotal =-9744.583 grad(E)=14.981 E(BOND)=420.634 E(ANGL)=135.116 | | E(DIHE)=637.692 E(IMPR)=33.305 E(VDW )=915.191 E(ELEC)=-11948.101 | | E(HARM)=0.001 E(CDIH)=1.120 E(NCS )=0.000 E(NOE )=60.459 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 3 ------ stepsize= 0.0000 ----------------------- | Etotal =-9833.904 grad(E)=11.845 E(BOND)=332.968 E(ANGL)=128.855 | | E(DIHE)=637.213 E(IMPR)=62.284 E(VDW )=899.805 E(ELEC)=-11955.248 | | E(HARM)=0.058 E(CDIH)=1.010 E(NCS )=0.000 E(NOE )=59.150 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0005 ----------------------- | Etotal =-9339.178 grad(E)=28.225 E(BOND)=972.983 E(ANGL)=156.046 | | E(DIHE)=632.506 E(IMPR)=102.500 E(VDW )=769.642 E(ELEC)=-12026.765 | | E(HARM)=5.793 E(CDIH)=1.114 E(NCS )=0.000 E(NOE )=47.003 | | E(COUP)=0.000 E(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 =-10014.234 grad(E)=7.215 E(BOND)=239.437 E(ANGL)=120.186 | | E(DIHE)=635.646 E(IMPR)=59.697 E(VDW )=852.725 E(ELEC)=-11978.651 | | E(HARM)=0.902 E(CDIH)=0.839 E(NCS )=0.000 E(NOE )=54.986 | | 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= 6 ------ stepsize= 0.0002 ----------------------- | Etotal =-10125.809 grad(E)=5.105 E(BOND)=221.418 E(ANGL)=117.823 | | E(DIHE)=634.793 E(IMPR)=46.480 E(VDW )=812.219 E(ELEC)=-12010.864 | | E(HARM)=1.401 E(CDIH)=0.843 E(NCS )=0.000 E(NOE )=50.079 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0003 ----------------------- | Etotal =-10193.099 grad(E)=7.150 E(BOND)=273.875 E(ANGL)=124.400 | | E(DIHE)=633.459 E(IMPR)=32.263 E(VDW )=756.585 E(ELEC)=-12060.969 | | E(HARM)=3.128 E(CDIH)=1.146 E(NCS )=0.000 E(NOE )=43.013 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= 0.0006 ----------------------- | Etotal =-10314.497 grad(E)=6.919 E(BOND)=318.585 E(ANGL)=122.922 | | E(DIHE)=630.581 E(IMPR)=77.460 E(VDW )=662.829 E(ELEC)=-12169.705 | | E(HARM)=9.456 E(CDIH)=2.982 E(NCS )=0.000 E(NOE )=30.391 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= 0.0000 ----------------------- | Etotal =-10314.483 grad(E)=6.603 E(BOND)=311.716 E(ANGL)=121.645 | | E(DIHE)=630.708 E(IMPR)=77.350 E(VDW )=666.284 E(ELEC)=-12164.959 | | E(HARM)=9.064 E(CDIH)=2.838 E(NCS )=0.000 E(NOE )=30.872 | | 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= 10 ------ stepsize= 0.0006 ----------------------- | Etotal =-10443.858 grad(E)=6.503 E(BOND)=353.010 E(ANGL)=158.197 | | E(DIHE)=625.845 E(IMPR)=65.521 E(VDW )=580.083 E(ELEC)=-12276.434 | | E(HARM)=22.369 E(CDIH)=7.587 E(NCS )=0.000 E(NOE )=19.965 | | 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= 11 ------ stepsize= -0.0001 ----------------------- | Etotal =-10445.982 grad(E)=5.877 E(BOND)=338.047 E(ANGL)=151.829 | | E(DIHE)=626.377 E(IMPR)=66.122 E(VDW )=587.889 E(ELEC)=-12264.527 | | E(HARM)=20.554 E(CDIH)=6.770 E(NCS )=0.000 E(NOE )=20.957 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= 0.0005 ----------------------- | Etotal =-10541.436 grad(E)=5.256 E(BOND)=306.648 E(ANGL)=163.848 | | E(DIHE)=622.880 E(IMPR)=58.715 E(VDW )=550.881 E(ELEC)=-12295.649 | | E(HARM)=29.948 E(CDIH)=5.183 E(NCS )=0.000 E(NOE )=16.111 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= 0.0000 ----------------------- | Etotal =-10541.634 grad(E)=5.013 E(BOND)=304.466 E(ANGL)=162.930 | | E(DIHE)=623.033 E(IMPR)=58.912 E(VDW )=552.336 E(ELEC)=-12294.315 | | E(HARM)=29.479 E(CDIH)=5.226 E(NCS )=0.000 E(NOE )=16.300 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 391647 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 14 ------ stepsize= 0.0005 ----------------------- | Etotal =-10637.905 grad(E)=3.206 E(BOND)=254.776 E(ANGL)=185.513 | | E(DIHE)=619.845 E(IMPR)=56.120 E(VDW )=523.424 E(ELEC)=-12337.088 | | E(HARM)=42.833 E(CDIH)=4.078 E(NCS )=0.000 E(NOE )=12.593 | | 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= 15 ------ stepsize= 0.0002 ----------------------- | Etotal =-10649.521 grad(E)=4.329 E(BOND)=253.776 E(ANGL)=202.317 | | E(DIHE)=618.273 E(IMPR)=56.739 E(VDW )=511.500 E(ELEC)=-12357.991 | | E(HARM)=50.745 E(CDIH)=3.999 E(NCS )=0.000 E(NOE )=11.121 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 16 ------ stepsize= 0.0007 ----------------------- | Etotal =-10699.848 grad(E)=5.916 E(BOND)=243.865 E(ANGL)=217.563 | | E(DIHE)=614.234 E(IMPR)=63.939 E(VDW )=486.348 E(ELEC)=-12407.398 | | E(HARM)=70.751 E(CDIH)=1.998 E(NCS )=0.000 E(NOE )=8.851 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 17 ------ stepsize= -0.0002 ----------------------- | Etotal =-10706.627 grad(E)=4.299 E(BOND)=231.723 E(ANGL)=210.803 | | E(DIHE)=615.242 E(IMPR)=61.739 E(VDW )=492.111 E(ELEC)=-12394.828 | | E(HARM)=65.122 E(CDIH)=2.128 E(NCS )=0.000 E(NOE )=9.334 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 18 ------ stepsize= 0.0005 ----------------------- | Etotal =-10770.641 grad(E)=3.652 E(BOND)=222.210 E(ANGL)=192.204 | | E(DIHE)=613.391 E(IMPR)=62.602 E(VDW )=481.543 E(ELEC)=-12426.517 | | E(HARM)=74.527 E(CDIH)=0.798 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= 19 ------ stepsize= 0.0001 ----------------------- | Etotal =-10771.943 grad(E)=4.164 E(BOND)=226.822 E(ANGL)=191.256 | | E(DIHE)=613.108 E(IMPR)=62.899 E(VDW )=480.086 E(ELEC)=-12431.677 | | E(HARM)=76.288 E(CDIH)=0.757 E(NCS )=0.000 E(NOE )=8.519 | | 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= 20 ------ stepsize= 0.0006 ----------------------- | Etotal =-10839.808 grad(E)=3.696 E(BOND)=230.701 E(ANGL)=182.787 | | E(DIHE)=611.774 E(IMPR)=65.920 E(VDW )=474.273 E(ELEC)=-12503.284 | | E(HARM)=89.316 E(CDIH)=0.675 E(NCS )=0.000 E(NOE )=8.030 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 21 ------ stepsize= 0.0001 ----------------------- | Etotal =-10840.212 grad(E)=3.995 E(BOND)=234.582 E(ANGL)=183.317 | | E(DIHE)=611.677 E(IMPR)=66.238 E(VDW )=473.968 E(ELEC)=-12509.252 | | E(HARM)=90.546 E(CDIH)=0.696 E(NCS )=0.000 E(NOE )=8.016 | | 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= 22 ------ stepsize= 0.0007 ----------------------- | Etotal =-10883.483 grad(E)=4.699 E(BOND)=266.486 E(ANGL)=178.681 | | E(DIHE)=610.311 E(IMPR)=68.565 E(VDW )=469.211 E(ELEC)=-12595.062 | | E(HARM)=109.029 E(CDIH)=1.322 E(NCS )=0.000 E(NOE )=7.974 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 23 ------ stepsize= -0.0002 ----------------------- | Etotal =-10887.859 grad(E)=3.501 E(BOND)=248.375 E(ANGL)=177.102 | | E(DIHE)=610.616 E(IMPR)=67.896 E(VDW )=469.923 E(ELEC)=-12575.125 | | E(HARM)=104.354 E(CDIH)=1.078 E(NCS )=0.000 E(NOE )=7.923 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 24 ------ stepsize= 0.0005 ----------------------- | Etotal =-10930.898 grad(E)=2.945 E(BOND)=260.272 E(ANGL)=171.374 | | E(DIHE)=609.828 E(IMPR)=68.591 E(VDW )=467.568 E(ELEC)=-12634.066 | | E(HARM)=116.276 E(CDIH)=1.396 E(NCS )=0.000 E(NOE )=7.862 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 25 ------ stepsize= 0.0001 ----------------------- | Etotal =-10932.167 grad(E)=3.471 E(BOND)=268.301 E(ANGL)=171.478 | | E(DIHE)=609.672 E(IMPR)=68.805 E(VDW )=467.286 E(ELEC)=-12646.074 | | E(HARM)=118.912 E(CDIH)=1.567 E(NCS )=0.000 E(NOE )=7.885 | | 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= 26 ------ stepsize= 0.0006 ----------------------- | Etotal =-10975.730 grad(E)=3.581 E(BOND)=289.174 E(ANGL)=172.013 | | E(DIHE)=608.333 E(IMPR)=71.140 E(VDW )=462.394 E(ELEC)=-12728.026 | | E(HARM)=138.515 E(CDIH)=2.973 E(NCS )=0.000 E(NOE )=7.753 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 27 ------ stepsize= 0.0000 ----------------------- | Etotal =-10975.734 grad(E)=3.550 E(BOND)=288.709 E(ANGL)=171.934 | | E(DIHE)=608.345 E(IMPR)=71.115 E(VDW )=462.425 E(ELEC)=-12727.294 | | E(HARM)=138.328 E(CDIH)=2.953 E(NCS )=0.000 E(NOE )=7.751 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 28 ------ stepsize= 0.0006 ----------------------- | Etotal =-11017.274 grad(E)=3.368 E(BOND)=281.892 E(ANGL)=174.486 | | E(DIHE)=606.898 E(IMPR)=70.147 E(VDW )=458.032 E(ELEC)=-12777.817 | | E(HARM)=157.465 E(CDIH)=3.440 E(NCS )=0.000 E(NOE )=8.184 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 29 ------ stepsize= 0.0000 ----------------------- | Etotal =-11017.331 grad(E)=3.248 E(BOND)=281.081 E(ANGL)=174.061 | | E(DIHE)=606.948 E(IMPR)=70.161 E(VDW )=458.141 E(ELEC)=-12776.009 | | E(HARM)=156.729 E(CDIH)=3.400 E(NCS )=0.000 E(NOE )=8.156 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 391654 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 30 ------ stepsize= 0.0006 ----------------------- | Etotal =-11053.202 grad(E)=2.872 E(BOND)=256.120 E(ANGL)=178.356 | | E(DIHE)=605.850 E(IMPR)=68.435 E(VDW )=458.701 E(ELEC)=-12802.160 | | E(HARM)=170.266 E(CDIH)=2.364 E(NCS )=0.000 E(NOE )=8.865 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 31 ------ stepsize= 0.0000 ----------------------- | Etotal =-11053.235 grad(E)=2.961 E(BOND)=256.153 E(ANGL)=178.683 | | E(DIHE)=605.817 E(IMPR)=68.391 E(VDW )=458.745 E(ELEC)=-12802.987 | | E(HARM)=170.725 E(CDIH)=2.344 E(NCS )=0.000 E(NOE )=8.893 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 32 ------ stepsize= 0.0006 ----------------------- | Etotal =-11082.429 grad(E)=2.902 E(BOND)=235.028 E(ANGL)=182.833 | | E(DIHE)=605.000 E(IMPR)=66.786 E(VDW )=463.641 E(ELEC)=-12828.763 | | E(HARM)=182.295 E(CDIH)=1.314 E(NCS )=0.000 E(NOE )=9.436 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 33 ------ stepsize= 0.0000 ----------------------- | Etotal =-11082.434 grad(E)=2.867 E(BOND)=235.015 E(ANGL)=182.724 | | E(DIHE)=605.009 E(IMPR)=66.801 E(VDW )=463.575 E(ELEC)=-12828.451 | | E(HARM)=182.146 E(CDIH)=1.319 E(NCS )=0.000 E(NOE )=9.428 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 34 ------ stepsize= 0.0006 ----------------------- | Etotal =-11112.279 grad(E)=2.809 E(BOND)=223.396 E(ANGL)=178.371 | | E(DIHE)=603.971 E(IMPR)=64.594 E(VDW )=467.567 E(ELEC)=-12852.909 | | E(HARM)=192.101 E(CDIH)=0.952 E(NCS )=0.000 E(NOE )=9.679 | | 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= 35 ------ stepsize= 0.0000 ----------------------- | Etotal =-11112.472 grad(E)=3.049 E(BOND)=224.186 E(ANGL)=178.412 | | E(DIHE)=603.883 E(IMPR)=64.426 E(VDW )=467.965 E(ELEC)=-12855.045 | | E(HARM)=193.042 E(CDIH)=0.949 E(NCS )=0.000 E(NOE )=9.711 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 36 ------ stepsize= 0.0005 ----------------------- | Etotal =-11147.733 grad(E)=2.674 E(BOND)=234.730 E(ANGL)=177.437 | | E(DIHE)=602.257 E(IMPR)=63.681 E(VDW )=470.342 E(ELEC)=-12914.166 | | E(HARM)=207.182 E(CDIH)=0.951 E(NCS )=0.000 E(NOE )=9.853 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 37 ------ stepsize= 0.0001 ----------------------- | Etotal =-11148.797 grad(E)=3.158 E(BOND)=241.381 E(ANGL)=178.409 | | E(DIHE)=601.933 E(IMPR)=63.588 E(VDW )=471.008 E(ELEC)=-12926.417 | | E(HARM)=210.364 E(CDIH)=1.008 E(NCS )=0.000 E(NOE )=9.928 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 38 ------ stepsize= 0.0006 ----------------------- | Etotal =-11179.247 grad(E)=3.410 E(BOND)=272.648 E(ANGL)=183.372 | | E(DIHE)=600.349 E(IMPR)=63.424 E(VDW )=474.941 E(ELEC)=-13018.173 | | E(HARM)=232.993 E(CDIH)=1.184 E(NCS )=0.000 E(NOE )=10.014 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 39 ------ stepsize= -0.0001 ----------------------- | Etotal =-11180.065 grad(E)=2.929 E(BOND)=264.565 E(ANGL)=181.786 | | E(DIHE)=600.550 E(IMPR)=63.394 E(VDW )=474.255 E(ELEC)=-13005.354 | | E(HARM)=229.638 E(CDIH)=1.133 E(NCS )=0.000 E(NOE )=9.968 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 40 ------ stepsize= 0.0005 ----------------------- | Etotal =-11207.510 grad(E)=2.662 E(BOND)=280.213 E(ANGL)=182.814 | | E(DIHE)=599.183 E(IMPR)=63.034 E(VDW )=475.319 E(ELEC)=-13066.824 | | E(HARM)=247.818 E(CDIH)=1.204 E(NCS )=0.000 E(NOE )=9.729 | | 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 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum X-PLOR> vector do (refx=x) (not resname ANI) SELRPN: 3977 atoms have been selected out of 3977 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 3977 atoms have been selected out of 3977 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 3977 atoms have been selected out of 3977 X-PLOR> minimize powell nstep=40 drop=10 end POWELL: number of degrees of freedom= 11931 --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-11455.328 grad(E)=2.717 E(BOND)=280.213 E(ANGL)=182.814 | | E(DIHE)=599.183 E(IMPR)=63.034 E(VDW )=475.319 E(ELEC)=-13066.824 | | E(HARM)=0.000 E(CDIH)=1.204 E(NCS )=0.000 E(NOE )=9.729 | | 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= 2 ------ stepsize= 0.0001 ----------------------- | Etotal =-11463.585 grad(E)=1.901 E(BOND)=273.015 E(ANGL)=182.010 | | E(DIHE)=599.032 E(IMPR)=63.214 E(VDW )=475.115 E(ELEC)=-13066.786 | | E(HARM)=0.008 E(CDIH)=1.111 E(NCS )=0.000 E(NOE )=9.695 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 3 ------ stepsize= 0.0002 ----------------------- | Etotal =-11469.677 grad(E)=1.985 E(BOND)=267.628 E(ANGL)=181.643 | | E(DIHE)=598.752 E(IMPR)=63.572 E(VDW )=474.757 E(ELEC)=-13066.717 | | E(HARM)=0.064 E(CDIH)=0.984 E(NCS )=0.000 E(NOE )=9.640 | | 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= 4 ------ stepsize= 0.0003 ----------------------- | Etotal =-11481.987 grad(E)=1.528 E(BOND)=253.611 E(ANGL)=177.777 | | E(DIHE)=598.543 E(IMPR)=63.803 E(VDW )=474.712 E(ELEC)=-13060.941 | | E(HARM)=0.148 E(CDIH)=0.942 E(NCS )=0.000 E(NOE )=9.417 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0005 ----------------------- | Etotal =-11489.140 grad(E)=2.389 E(BOND)=240.686 E(ANGL)=174.353 | | E(DIHE)=598.240 E(IMPR)=64.289 E(VDW )=474.764 E(ELEC)=-13052.053 | | E(HARM)=0.432 E(CDIH)=1.005 E(NCS )=0.000 E(NOE )=9.144 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= 0.0006 ----------------------- | Etotal =-11508.175 grad(E)=2.385 E(BOND)=221.227 E(ANGL)=173.491 | | E(DIHE)=597.856 E(IMPR)=65.552 E(VDW )=476.032 E(ELEC)=-13053.491 | | E(HARM)=1.362 E(CDIH)=1.099 E(NCS )=0.000 E(NOE )=8.696 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0000 ----------------------- | Etotal =-11508.187 grad(E)=2.326 E(BOND)=221.369 E(ANGL)=173.398 | | E(DIHE)=597.865 E(IMPR)=65.516 E(VDW )=475.995 E(ELEC)=-13053.455 | | E(HARM)=1.331 E(CDIH)=1.093 E(NCS )=0.000 E(NOE )=8.703 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= 0.0006 ----------------------- | Etotal =-11528.466 grad(E)=2.105 E(BOND)=225.331 E(ANGL)=177.873 | | E(DIHE)=597.072 E(IMPR)=67.493 E(VDW )=475.653 E(ELEC)=-13084.573 | | E(HARM)=2.913 E(CDIH)=1.340 E(NCS )=0.000 E(NOE )=8.432 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= 0.0001 ----------------------- | Etotal =-11528.800 grad(E)=2.387 E(BOND)=227.686 E(ANGL)=179.153 | | E(DIHE)=596.961 E(IMPR)=67.827 E(VDW )=475.650 E(ELEC)=-13089.109 | | E(HARM)=3.210 E(CDIH)=1.408 E(NCS )=0.000 E(NOE )=8.414 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 10 ------ stepsize= 0.0006 ----------------------- | Etotal =-11550.585 grad(E)=2.285 E(BOND)=246.318 E(ANGL)=182.578 | | E(DIHE)=596.065 E(IMPR)=70.842 E(VDW )=476.769 E(ELEC)=-13139.100 | | E(HARM)=6.218 E(CDIH)=1.439 E(NCS )=0.000 E(NOE )=8.286 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= 0.0000 ----------------------- | Etotal =-11550.655 grad(E)=2.419 E(BOND)=248.320 E(ANGL)=183.044 | | E(DIHE)=596.013 E(IMPR)=71.042 E(VDW )=476.861 E(ELEC)=-13142.105 | | E(HARM)=6.438 E(CDIH)=1.447 E(NCS )=0.000 E(NOE )=8.286 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= 0.0006 ----------------------- | Etotal =-11571.036 grad(E)=2.596 E(BOND)=277.178 E(ANGL)=189.203 | | E(DIHE)=594.817 E(IMPR)=73.937 E(VDW )=480.711 E(ELEC)=-13207.742 | | E(HARM)=11.137 E(CDIH)=1.468 E(NCS )=0.000 E(NOE )=8.254 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= 0.0000 ----------------------- | Etotal =-11571.142 grad(E)=2.416 E(BOND)=274.114 E(ANGL)=188.555 | | E(DIHE)=594.896 E(IMPR)=73.731 E(VDW )=480.424 E(ELEC)=-13203.331 | | E(HARM)=10.770 E(CDIH)=1.447 E(NCS )=0.000 E(NOE )=8.250 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= 0.0006 ----------------------- | Etotal =-11594.323 grad(E)=2.346 E(BOND)=289.950 E(ANGL)=194.245 | | E(DIHE)=593.318 E(IMPR)=75.601 E(VDW )=485.894 E(ELEC)=-13258.976 | | E(HARM)=16.416 E(CDIH)=0.978 E(NCS )=0.000 E(NOE )=8.252 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 15 ------ stepsize= 0.0001 ----------------------- | Etotal =-11594.777 grad(E)=2.694 E(BOND)=294.933 E(ANGL)=195.728 | | E(DIHE)=593.068 E(IMPR)=75.923 E(VDW )=486.846 E(ELEC)=-13267.965 | | E(HARM)=17.474 E(CDIH)=0.947 E(NCS )=0.000 E(NOE )=8.269 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 16 ------ stepsize= 0.0005 ----------------------- | Etotal =-11623.359 grad(E)=2.482 E(BOND)=288.858 E(ANGL)=197.619 | | E(DIHE)=591.246 E(IMPR)=76.527 E(VDW )=492.335 E(ELEC)=-13305.342 | | E(HARM)=26.007 E(CDIH)=0.913 E(NCS )=0.000 E(NOE )=8.479 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 17 ------ stepsize= 0.0001 ----------------------- | Etotal =-11624.675 grad(E)=3.066 E(BOND)=291.557 E(ANGL)=199.481 | | E(DIHE)=590.774 E(IMPR)=76.733 E(VDW )=493.965 E(ELEC)=-13315.344 | | E(HARM)=28.651 E(CDIH)=0.941 E(NCS )=0.000 E(NOE )=8.568 | | 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= 18 ------ stepsize= 0.0005 ----------------------- | Etotal =-11659.294 grad(E)=2.351 E(BOND)=273.822 E(ANGL)=210.471 | | E(DIHE)=588.456 E(IMPR)=76.850 E(VDW )=499.316 E(ELEC)=-13361.128 | | E(HARM)=43.037 E(CDIH)=0.826 E(NCS )=0.000 E(NOE )=9.056 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 19 ------ stepsize= 0.0001 ----------------------- | Etotal =-11660.156 grad(E)=2.728 E(BOND)=274.251 E(ANGL)=213.675 | | E(DIHE)=588.039 E(IMPR)=76.937 E(VDW )=500.495 E(ELEC)=-13369.687 | | E(HARM)=46.097 E(CDIH)=0.859 E(NCS )=0.000 E(NOE )=9.178 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 392011 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 20 ------ stepsize= 0.0006 ----------------------- | Etotal =-11687.047 grad(E)=2.896 E(BOND)=256.732 E(ANGL)=223.296 | | E(DIHE)=585.780 E(IMPR)=76.206 E(VDW )=507.297 E(ELEC)=-13409.874 | | E(HARM)=62.868 E(CDIH)=0.898 E(NCS )=0.000 E(NOE )=9.752 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 21 ------ stepsize= 0.0000 ----------------------- | Etotal =-11687.097 grad(E)=2.775 E(BOND)=256.580 E(ANGL)=222.717 | | E(DIHE)=585.871 E(IMPR)=76.227 E(VDW )=506.984 E(ELEC)=-13408.201 | | E(HARM)=62.113 E(CDIH)=0.888 E(NCS )=0.000 E(NOE )=9.723 | | 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= 22 ------ stepsize= 0.0006 ----------------------- | Etotal =-11712.403 grad(E)=2.906 E(BOND)=242.298 E(ANGL)=216.491 | | E(DIHE)=584.508 E(IMPR)=75.069 E(VDW )=515.929 E(ELEC)=-13438.343 | | E(HARM)=80.290 E(CDIH)=0.997 E(NCS )=0.000 E(NOE )=10.359 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 23 ------ stepsize= 0.0000 ----------------------- | Etotal =-11712.496 grad(E)=2.736 E(BOND)=241.945 E(ANGL)=216.610 | | E(DIHE)=584.584 E(IMPR)=75.125 E(VDW )=515.381 E(ELEC)=-13436.605 | | E(HARM)=79.173 E(CDIH)=0.977 E(NCS )=0.000 E(NOE )=10.314 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 24 ------ stepsize= 0.0006 ----------------------- | Etotal =-11743.296 grad(E)=2.189 E(BOND)=239.668 E(ANGL)=211.127 | | E(DIHE)=583.359 E(IMPR)=74.129 E(VDW )=524.867 E(ELEC)=-13486.212 | | E(HARM)=97.704 E(CDIH)=1.110 E(NCS )=0.000 E(NOE )=10.952 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 25 ------ stepsize= 0.0002 ----------------------- | Etotal =-11745.254 grad(E)=2.748 E(BOND)=244.153 E(ANGL)=211.203 | | E(DIHE)=582.980 E(IMPR)=73.906 E(VDW )=528.228 E(ELEC)=-13502.488 | | E(HARM)=104.287 E(CDIH)=1.253 E(NCS )=0.000 E(NOE )=11.223 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 26 ------ stepsize= 0.0007 ----------------------- | Etotal =-11764.408 grad(E)=3.674 E(BOND)=270.396 E(ANGL)=211.710 | | E(DIHE)=581.056 E(IMPR)=72.624 E(VDW )=541.948 E(ELEC)=-13588.500 | | E(HARM)=132.522 E(CDIH)=1.838 E(NCS )=0.000 E(NOE )=11.998 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 27 ------ stepsize= -0.0002 ----------------------- | Etotal =-11768.360 grad(E)=2.491 E(BOND)=255.884 E(ANGL)=209.703 | | E(DIHE)=581.602 E(IMPR)=72.916 E(VDW )=537.692 E(ELEC)=-13563.204 | | E(HARM)=123.789 E(CDIH)=1.532 E(NCS )=0.000 E(NOE )=11.725 | | 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= 28 ------ stepsize= 0.0005 ----------------------- | Etotal =-11788.283 grad(E)=2.014 E(BOND)=269.862 E(ANGL)=201.986 | | E(DIHE)=580.901 E(IMPR)=72.436 E(VDW )=544.122 E(ELEC)=-13610.837 | | E(HARM)=139.961 E(CDIH)=1.370 E(NCS )=0.000 E(NOE )=11.915 | | 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= 29 ------ stepsize= 0.0000 ----------------------- | Etotal =-11788.338 grad(E)=2.120 E(BOND)=271.426 E(ANGL)=201.737 | | E(DIHE)=580.864 E(IMPR)=72.420 E(VDW )=544.500 E(ELEC)=-13613.498 | | E(HARM)=140.904 E(CDIH)=1.379 E(NCS )=0.000 E(NOE )=11.930 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 30 ------ stepsize= 0.0005 ----------------------- | Etotal =-11804.289 grad(E)=2.044 E(BOND)=284.275 E(ANGL)=197.060 | | E(DIHE)=580.220 E(IMPR)=71.635 E(VDW )=548.166 E(ELEC)=-13651.749 | | E(HARM)=152.921 E(CDIH)=1.099 E(NCS )=0.000 E(NOE )=12.084 | | 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= 31 ------ stepsize= 0.0001 ----------------------- | Etotal =-11804.445 grad(E)=2.253 E(BOND)=286.883 E(ANGL)=196.816 | | E(DIHE)=580.151 E(IMPR)=71.563 E(VDW )=548.597 E(ELEC)=-13655.942 | | E(HARM)=154.286 E(CDIH)=1.093 E(NCS )=0.000 E(NOE )=12.108 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 32 ------ stepsize= 0.0005 ----------------------- | Etotal =-11823.024 grad(E)=1.969 E(BOND)=288.054 E(ANGL)=194.115 | | E(DIHE)=579.120 E(IMPR)=71.213 E(VDW )=552.482 E(ELEC)=-13688.531 | | E(HARM)=167.421 E(CDIH)=0.919 E(NCS )=0.000 E(NOE )=12.184 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 33 ------ stepsize= 0.0001 ----------------------- | Etotal =-11823.486 grad(E)=2.293 E(BOND)=290.279 E(ANGL)=194.284 | | E(DIHE)=578.940 E(IMPR)=71.188 E(VDW )=553.280 E(ELEC)=-13694.567 | | E(HARM)=169.961 E(CDIH)=0.931 E(NCS )=0.000 E(NOE )=12.219 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 34 ------ stepsize= 0.0006 ----------------------- | Etotal =-11839.824 grad(E)=2.136 E(BOND)=275.487 E(ANGL)=194.378 | | E(DIHE)=577.952 E(IMPR)=71.262 E(VDW )=558.258 E(ELEC)=-13716.021 | | E(HARM)=185.625 E(CDIH)=1.073 E(NCS )=0.000 E(NOE )=12.162 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 35 ------ stepsize= -0.0001 ----------------------- | Etotal =-11840.170 grad(E)=1.844 E(BOND)=275.639 E(ANGL)=193.886 | | E(DIHE)=578.069 E(IMPR)=71.220 E(VDW )=557.564 E(ELEC)=-13713.305 | | E(HARM)=183.568 E(CDIH)=1.038 E(NCS )=0.000 E(NOE )=12.152 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 36 ------ stepsize= 0.0005 ----------------------- | Etotal =-11851.864 grad(E)=1.701 E(BOND)=263.318 E(ANGL)=195.907 | | E(DIHE)=577.416 E(IMPR)=71.824 E(VDW )=560.353 E(ELEC)=-13725.216 | | E(HARM)=191.537 E(CDIH)=1.024 E(NCS )=0.000 E(NOE )=11.973 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 37 ------ stepsize= 0.0000 ----------------------- | Etotal =-11851.948 grad(E)=1.850 E(BOND)=262.958 E(ANGL)=196.244 | | E(DIHE)=577.358 E(IMPR)=71.887 E(VDW )=560.632 E(ELEC)=-13726.319 | | E(HARM)=192.298 E(CDIH)=1.030 E(NCS )=0.000 E(NOE )=11.963 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 38 ------ stepsize= 0.0006 ----------------------- | Etotal =-11865.964 grad(E)=1.754 E(BOND)=256.234 E(ANGL)=200.840 | | E(DIHE)=576.227 E(IMPR)=72.480 E(VDW )=560.613 E(ELEC)=-13745.196 | | E(HARM)=200.160 E(CDIH)=1.254 E(NCS )=0.000 E(NOE )=11.423 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 39 ------ stepsize= 0.0001 ----------------------- | Etotal =-11866.469 grad(E)=2.114 E(BOND)=256.669 E(ANGL)=202.360 | | E(DIHE)=575.976 E(IMPR)=72.645 E(VDW )=560.685 E(ELEC)=-13749.547 | | E(HARM)=202.052 E(CDIH)=1.365 E(NCS )=0.000 E(NOE )=11.327 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 40 ------ stepsize= 0.0005 ----------------------- | Etotal =-11882.733 grad(E)=1.721 E(BOND)=257.496 E(ANGL)=206.565 | | E(DIHE)=574.676 E(IMPR)=73.700 E(VDW )=558.800 E(ELEC)=-13777.121 | | E(HARM)=211.189 E(CDIH)=1.410 E(NCS )=0.000 E(NOE )=10.551 | | 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 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum X-PLOR> vector do (refx=x) (not resname ANI) SELRPN: 3977 atoms have been selected out of 3977 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 3977 atoms have been selected out of 3977 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 3977 atoms have been selected out of 3977 X-PLOR> X-PLOR> vector do (mass =50) (all) SELRPN: 3977 atoms have been selected out of 3977 X-PLOR> vector do (mass=1000) (resname ani) SELRPN: 0 atoms have been selected out of 3977 X-PLOR> vector do (fbeta = 0) (all) SELRPN: 3977 atoms have been selected out of 3977 X-PLOR> vector do (fbeta = 20. {1/ps} ) (not resn ani) SELRPN: 3977 atoms have been selected out of 3977 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 = $kharm) (not name h* and not resname ANI) SELRPN: 1559 atoms have been selected out of 3977 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 3977 atoms have been selected out of 3977 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 3977 atoms have been selected out of 3977 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 3977 atoms have been selected out of 3977 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= 11931 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 23.09944 -7.96379 -2.70654 velocity [A/ps] : -0.00767 0.00368 -0.01484 ang. mom. [amu A/ps] : -33717.36311 1025.07204 -54760.05459 kin. ener. [Kcal/mol] : 0.06956 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 23.09944 -7.96379 -2.70654 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)=-10943.730 E(kin)=1150.192 temperature=97.025 | | Etotal =-12093.922 grad(E)=1.809 E(BOND)=257.496 E(ANGL)=206.565 | | E(DIHE)=574.676 E(IMPR)=73.700 E(VDW )=558.800 E(ELEC)=-13777.121 | | E(HARM)=0.000 E(CDIH)=1.410 E(NCS )=0.000 E(NOE )=10.551 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 392407 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 392721 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-9804.301 E(kin)=1038.674 temperature=87.618 | | Etotal =-10842.975 grad(E)=16.360 E(BOND)=641.856 E(ANGL)=474.387 | | E(DIHE)=577.822 E(IMPR)=78.025 E(VDW )=536.170 E(ELEC)=-13541.554 | | E(HARM)=374.847 E(CDIH)=2.073 E(NCS )=0.000 E(NOE )=13.400 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10231.804 E(kin)=1001.911 temperature=84.517 | | Etotal =-11233.714 grad(E)=13.563 E(BOND)=503.179 E(ANGL)=392.572 | | E(DIHE)=575.048 E(IMPR)=77.875 E(VDW )=570.456 E(ELEC)=-13659.391 | | E(HARM)=290.420 E(CDIH)=2.427 E(NCS )=0.000 E(NOE )=13.701 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=356.677 E(kin)=120.969 temperature=10.204 | | Etotal =289.011 grad(E)=2.385 E(BOND)=67.690 E(ANGL)=59.901 | | E(DIHE)=1.298 E(IMPR)=3.591 E(VDW )=19.545 E(ELEC)=86.917 | | E(HARM)=130.056 E(CDIH)=0.666 E(NCS )=0.000 E(NOE )=1.676 | | 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 393036 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 393291 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-9946.096 E(kin)=1195.817 temperature=100.874 | | Etotal =-11141.913 grad(E)=15.699 E(BOND)=531.484 E(ANGL)=453.163 | | E(DIHE)=573.679 E(IMPR)=85.126 E(VDW )=637.957 E(ELEC)=-13784.033 | | E(HARM)=343.473 E(CDIH)=1.747 E(NCS )=0.000 E(NOE )=15.491 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9849.482 E(kin)=1214.521 temperature=102.452 | | Etotal =-11064.003 grad(E)=14.923 E(BOND)=540.672 E(ANGL)=438.272 | | E(DIHE)=574.151 E(IMPR)=85.295 E(VDW )=587.854 E(ELEC)=-13690.100 | | E(HARM)=380.161 E(CDIH)=2.605 E(NCS )=0.000 E(NOE )=17.088 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=50.301 E(kin)=81.061 temperature=6.838 | | Etotal =96.230 grad(E)=1.475 E(BOND)=62.598 E(ANGL)=41.942 | | E(DIHE)=2.378 E(IMPR)=3.384 E(VDW )=29.271 E(ELEC)=74.649 | | E(HARM)=23.424 E(CDIH)=0.757 E(NCS )=0.000 E(NOE )=1.026 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-10040.643 E(kin)=1108.216 temperature=93.484 | | Etotal =-11148.858 grad(E)=14.243 E(BOND)=521.925 E(ANGL)=415.422 | | E(DIHE)=574.600 E(IMPR)=81.585 E(VDW )=579.155 E(ELEC)=-13674.746 | | E(HARM)=335.290 E(CDIH)=2.516 E(NCS )=0.000 E(NOE )=15.394 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=318.460 E(kin)=147.996 temperature=12.484 | | Etotal =231.504 grad(E)=2.096 E(BOND)=67.835 E(ANGL)=56.531 | | E(DIHE)=1.967 E(IMPR)=5.093 E(VDW )=26.364 E(ELEC)=82.458 | | E(HARM)=103.658 E(CDIH)=0.719 E(NCS )=0.000 E(NOE )=2.191 | | 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 393110 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 392903 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-9949.434 E(kin)=1253.221 temperature=105.716 | | Etotal =-11202.654 grad(E)=13.900 E(BOND)=496.663 E(ANGL)=395.060 | | E(DIHE)=578.616 E(IMPR)=84.675 E(VDW )=537.631 E(ELEC)=-13678.303 | | E(HARM)=360.244 E(CDIH)=2.716 E(NCS )=0.000 E(NOE )=20.044 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9948.146 E(kin)=1188.053 temperature=100.219 | | Etotal =-11136.199 grad(E)=14.537 E(BOND)=529.778 E(ANGL)=431.646 | | E(DIHE)=577.681 E(IMPR)=88.317 E(VDW )=581.845 E(ELEC)=-13709.903 | | E(HARM)=346.104 E(CDIH)=2.558 E(NCS )=0.000 E(NOE )=15.775 | | 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 50 steps ----------------------- | E(kin)+E(total)=10.971 E(kin)=71.846 temperature=6.061 | | Etotal =69.207 grad(E)=1.355 E(BOND)=54.969 E(ANGL)=29.458 | | E(DIHE)=1.996 E(IMPR)=2.922 E(VDW )=31.848 E(ELEC)=30.637 | | E(HARM)=12.440 E(CDIH)=0.826 E(NCS )=0.000 E(NOE )=1.608 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-10009.811 E(kin)=1134.828 temperature=95.729 | | Etotal =-11144.639 grad(E)=14.341 E(BOND)=524.543 E(ANGL)=420.830 | | E(DIHE)=575.627 E(IMPR)=83.829 E(VDW )=580.052 E(ELEC)=-13686.465 | | E(HARM)=338.895 E(CDIH)=2.530 E(NCS )=0.000 E(NOE )=15.521 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=263.728 E(kin)=133.188 temperature=11.235 | | Etotal =193.292 grad(E)=1.887 E(BOND)=63.942 E(ANGL)=49.782 | | E(DIHE)=2.453 E(IMPR)=5.496 E(VDW )=28.339 E(ELEC)=71.557 | | E(HARM)=85.093 E(CDIH)=0.756 E(NCS )=0.000 E(NOE )=2.023 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 392660 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 392826 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 392797 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-10015.832 E(kin)=1138.445 temperature=96.034 | | Etotal =-11154.276 grad(E)=15.169 E(BOND)=546.342 E(ANGL)=416.888 | | E(DIHE)=582.352 E(IMPR)=81.015 E(VDW )=598.289 E(ELEC)=-13739.507 | | E(HARM)=344.518 E(CDIH)=1.673 E(NCS )=0.000 E(NOE )=14.155 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-9995.646 E(kin)=1195.005 temperature=100.805 | | Etotal =-11190.651 grad(E)=14.450 E(BOND)=515.413 E(ANGL)=419.720 | | E(DIHE)=582.436 E(IMPR)=83.180 E(VDW )=573.827 E(ELEC)=-13732.164 | | E(HARM)=350.358 E(CDIH)=2.092 E(NCS )=0.000 E(NOE )=14.486 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=13.652 E(kin)=49.874 temperature=4.207 | | Etotal =45.490 grad(E)=0.635 E(BOND)=48.066 E(ANGL)=18.087 | | E(DIHE)=1.755 E(IMPR)=1.055 E(VDW )=22.537 E(ELEC)=31.929 | | E(HARM)=7.336 E(CDIH)=0.617 E(NCS )=0.000 E(NOE )=2.747 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-10006.270 E(kin)=1149.872 temperature=96.998 | | Etotal =-11156.142 grad(E)=14.368 E(BOND)=522.260 E(ANGL)=420.552 | | E(DIHE)=577.329 E(IMPR)=83.667 E(VDW )=578.495 E(ELEC)=-13697.889 | | E(HARM)=341.761 E(CDIH)=2.421 E(NCS )=0.000 E(NOE )=15.262 | | 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 200 steps ----------------------- | E(kin)+E(total)=228.580 E(kin)=120.852 temperature=10.194 | | Etotal =170.105 grad(E)=1.665 E(BOND)=60.495 E(ANGL)=44.053 | | E(DIHE)=3.739 E(IMPR)=4.797 E(VDW )=27.140 E(ELEC)=66.983 | | E(HARM)=73.951 E(CDIH)=0.749 E(NCS )=0.000 E(NOE )=2.271 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 23.09764 -7.96703 -2.70334 velocity [A/ps] : -0.00940 0.03199 -0.00533 ang. mom. [amu A/ps] : 58621.51223 99106.25402 -33777.20550 kin. ener. [Kcal/mol] : 0.27092 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: 3977 atoms have been selected out of 3977 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 3977 atoms have been selected out of 3977 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 3977 atoms have been selected out of 3977 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 = $kharm) (not name h* and not resname ANI) SELRPN: 1559 atoms have been selected out of 3977 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 3977 atoms have been selected out of 3977 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 3977 atoms have been selected out of 3977 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 3977 atoms have been selected out of 3977 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= 11931 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 23.09764 -7.96703 -2.70334 velocity [A/ps] : -0.01353 0.04571 0.01013 ang. mom. [amu A/ps] : -37944.19451 58092.82910 61955.43781 kin. ener. [Kcal/mol] : 0.56444 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 23.09764 -7.96703 -2.70334 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)=-9123.463 E(kin)=2375.330 temperature=200.372 | | Etotal =-11498.794 grad(E)=14.874 E(BOND)=546.342 E(ANGL)=416.888 | | E(DIHE)=582.352 E(IMPR)=81.015 E(VDW )=598.289 E(ELEC)=-13739.507 | | E(HARM)=0.000 E(CDIH)=1.673 E(NCS )=0.000 E(NOE )=14.155 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 393190 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 393452 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-7527.871 E(kin)=2243.307 temperature=189.235 | | Etotal =-9771.178 grad(E)=23.695 E(BOND)=1009.416 E(ANGL)=743.398 | | E(DIHE)=579.475 E(IMPR)=91.013 E(VDW )=542.825 E(ELEC)=-13479.172 | | E(HARM)=718.785 E(CDIH)=3.062 E(NCS )=0.000 E(NOE )=20.021 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8169.044 E(kin)=2110.111 temperature=178.000 | | Etotal =-10279.156 grad(E)=21.420 E(BOND)=864.453 E(ANGL)=653.195 | | E(DIHE)=580.348 E(IMPR)=83.561 E(VDW )=622.478 E(ELEC)=-13657.212 | | E(HARM)=550.967 E(CDIH)=2.944 E(NCS )=0.000 E(NOE )=20.110 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=512.275 E(kin)=143.619 temperature=12.115 | | Etotal =432.899 grad(E)=1.855 E(BOND)=91.810 E(ANGL)=77.831 | | E(DIHE)=3.202 E(IMPR)=3.790 E(VDW )=49.888 E(ELEC)=109.274 | | E(HARM)=241.211 E(CDIH)=1.048 E(NCS )=0.000 E(NOE )=1.753 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 393519 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 393363 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-7655.469 E(kin)=2349.664 temperature=198.207 | | Etotal =-10005.133 grad(E)=23.677 E(BOND)=949.334 E(ANGL)=760.369 | | E(DIHE)=578.768 E(IMPR)=92.095 E(VDW )=662.573 E(ELEC)=-13670.316 | | E(HARM)=590.971 E(CDIH)=3.352 E(NCS )=0.000 E(NOE )=27.722 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7579.901 E(kin)=2396.150 temperature=202.128 | | Etotal =-9976.051 grad(E)=22.886 E(BOND)=939.191 E(ANGL)=709.724 | | E(DIHE)=580.001 E(IMPR)=91.341 E(VDW )=595.011 E(ELEC)=-13561.291 | | E(HARM)=645.365 E(CDIH)=3.170 E(NCS )=0.000 E(NOE )=21.437 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=42.571 E(kin)=78.310 temperature=6.606 | | Etotal =87.060 grad(E)=1.067 E(BOND)=62.669 E(ANGL)=46.729 | | E(DIHE)=1.932 E(IMPR)=2.657 E(VDW )=41.641 E(ELEC)=57.001 | | E(HARM)=29.963 E(CDIH)=1.301 E(NCS )=0.000 E(NOE )=3.260 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-7874.472 E(kin)=2253.131 temperature=190.064 | | Etotal =-10127.603 grad(E)=22.153 E(BOND)=901.822 E(ANGL)=681.460 | | E(DIHE)=580.175 E(IMPR)=87.451 E(VDW )=608.744 E(ELEC)=-13609.251 | | E(HARM)=598.166 E(CDIH)=3.057 E(NCS )=0.000 E(NOE )=20.773 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=467.859 E(kin)=183.940 temperature=15.516 | | Etotal =347.072 grad(E)=1.682 E(BOND)=87.033 E(ANGL)=70.140 | | E(DIHE)=2.650 E(IMPR)=5.084 E(VDW )=47.958 E(ELEC)=99.475 | | E(HARM)=178.236 E(CDIH)=1.187 E(NCS )=0.000 E(NOE )=2.700 | | 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 393125 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 393069 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-7601.447 E(kin)=2418.532 temperature=204.017 | | Etotal =-10019.979 grad(E)=22.483 E(BOND)=931.746 E(ANGL)=694.553 | | E(DIHE)=584.859 E(IMPR)=89.862 E(VDW )=581.494 E(ELEC)=-13575.200 | | E(HARM)=647.681 E(CDIH)=2.814 E(NCS )=0.000 E(NOE )=22.212 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7640.465 E(kin)=2362.718 temperature=199.308 | | Etotal =-10003.183 grad(E)=22.734 E(BOND)=934.262 E(ANGL)=710.689 | | E(DIHE)=580.587 E(IMPR)=91.858 E(VDW )=627.534 E(ELEC)=-13585.088 | | E(HARM)=611.248 E(CDIH)=3.703 E(NCS )=0.000 E(NOE )=22.024 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=26.318 E(kin)=62.550 temperature=5.276 | | Etotal =66.136 grad(E)=0.763 E(BOND)=60.010 E(ANGL)=34.345 | | E(DIHE)=2.962 E(IMPR)=2.075 E(VDW )=24.921 E(ELEC)=40.591 | | E(HARM)=38.014 E(CDIH)=2.081 E(NCS )=0.000 E(NOE )=3.074 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-7796.470 E(kin)=2289.660 temperature=193.145 | | Etotal =-10086.130 grad(E)=22.347 E(BOND)=912.636 E(ANGL)=691.203 | | E(DIHE)=580.312 E(IMPR)=88.920 E(VDW )=615.007 E(ELEC)=-13601.197 | | E(HARM)=602.527 E(CDIH)=3.272 E(NCS )=0.000 E(NOE )=21.190 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=397.904 E(kin)=162.877 temperature=13.740 | | Etotal =291.897 grad(E)=1.468 E(BOND)=80.524 E(ANGL)=62.151 | | E(DIHE)=2.765 E(IMPR)=4.794 E(VDW )=42.647 E(ELEC)=85.298 | | E(HARM)=147.304 E(CDIH)=1.573 E(NCS )=0.000 E(NOE )=2.891 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 393045 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 393183 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-7688.447 E(kin)=2432.585 temperature=205.202 | | Etotal =-10121.032 grad(E)=21.658 E(BOND)=875.434 E(ANGL)=657.457 | | E(DIHE)=583.605 E(IMPR)=87.961 E(VDW )=623.157 E(ELEC)=-13573.489 | | E(HARM)=603.438 E(CDIH)=2.555 E(NCS )=0.000 E(NOE )=18.851 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7660.942 E(kin)=2385.926 temperature=201.266 | | Etotal =-10046.869 grad(E)=22.678 E(BOND)=927.270 E(ANGL)=704.014 | | E(DIHE)=582.896 E(IMPR)=89.529 E(VDW )=599.124 E(ELEC)=-13607.798 | | E(HARM)=633.760 E(CDIH)=4.195 E(NCS )=0.000 E(NOE )=20.143 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=21.836 E(kin)=49.180 temperature=4.149 | | Etotal =48.184 grad(E)=0.696 E(BOND)=49.514 E(ANGL)=26.657 | | E(DIHE)=1.971 E(IMPR)=2.308 E(VDW )=19.185 E(ELEC)=35.912 | | E(HARM)=10.773 E(CDIH)=1.865 E(NCS )=0.000 E(NOE )=1.486 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-7762.588 E(kin)=2313.726 temperature=195.176 | | Etotal =-10076.314 grad(E)=22.430 E(BOND)=916.294 E(ANGL)=694.406 | | E(DIHE)=580.958 E(IMPR)=89.072 E(VDW )=611.037 E(ELEC)=-13602.847 | | E(HARM)=610.335 E(CDIH)=3.503 E(NCS )=0.000 E(NOE )=20.928 | | E(COUP)=0.000 E(CARB)=0.000 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)=349.727 E(kin)=149.127 temperature=12.580 | | Etotal =254.504 grad(E)=1.326 E(BOND)=74.271 E(ANGL)=55.727 | | E(DIHE)=2.821 E(IMPR)=4.317 E(VDW )=38.774 E(ELEC)=76.075 | | E(HARM)=128.397 E(CDIH)=1.699 E(NCS )=0.000 E(NOE )=2.651 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 23.09768 -7.96454 -2.70526 velocity [A/ps] : 0.00261 0.00520 0.01886 ang. mom. [amu A/ps] : -82983.35186 -33494.25480 142869.57364 kin. ener. [Kcal/mol] : 0.09256 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: 3977 atoms have been selected out of 3977 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 3977 atoms have been selected out of 3977 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 3977 atoms have been selected out of 3977 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 = $kharm) (not name h* and not resname ANI) SELRPN: 1559 atoms have been selected out of 3977 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 3977 atoms have been selected out of 3977 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 3977 atoms have been selected out of 3977 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 3977 atoms have been selected out of 3977 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= 11931 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 23.09768 -7.96454 -2.70526 velocity [A/ps] : 0.01989 -0.01072 -0.02230 ang. mom. [amu A/ps] : 60913.43000 -96267.49050 -89637.06312 kin. ener. [Kcal/mol] : 0.23945 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 23.09768 -7.96454 -2.70526 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)=-7138.755 E(kin)=3585.715 temperature=302.475 | | Etotal =-10724.470 grad(E)=21.275 E(BOND)=875.434 E(ANGL)=657.457 | | E(DIHE)=583.605 E(IMPR)=87.961 E(VDW )=623.157 E(ELEC)=-13573.489 | | E(HARM)=0.000 E(CDIH)=2.555 E(NCS )=0.000 E(NOE )=18.851 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 393305 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 393373 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-5146.369 E(kin)=3453.307 temperature=291.305 | | Etotal =-8599.676 grad(E)=29.546 E(BOND)=1397.329 E(ANGL)=1055.544 | | E(DIHE)=585.329 E(IMPR)=102.383 E(VDW )=494.808 E(ELEC)=-13263.946 | | E(HARM)=989.784 E(CDIH)=6.268 E(NCS )=0.000 E(NOE )=32.826 | | 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)=-5961.416 E(kin)=3231.681 temperature=272.610 | | Etotal =-9193.097 grad(E)=27.245 E(BOND)=1223.693 E(ANGL)=936.955 | | E(DIHE)=584.091 E(IMPR)=92.192 E(VDW )=612.002 E(ELEC)=-13457.831 | | E(HARM)=785.733 E(CDIH)=5.394 E(NCS )=0.000 E(NOE )=24.673 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=659.079 E(kin)=179.871 temperature=15.173 | | Etotal =567.051 grad(E)=1.825 E(BOND)=109.046 E(ANGL)=89.694 | | E(DIHE)=1.931 E(IMPR)=4.144 E(VDW )=82.903 E(ELEC)=155.452 | | E(HARM)=340.823 E(CDIH)=1.203 E(NCS )=0.000 E(NOE )=3.250 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 393545 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 393707 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 393698 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-5262.385 E(kin)=3505.680 temperature=295.724 | | Etotal =-8768.065 grad(E)=30.168 E(BOND)=1417.415 E(ANGL)=1070.687 | | E(DIHE)=582.619 E(IMPR)=96.984 E(VDW )=667.904 E(ELEC)=-13492.207 | | E(HARM)=859.714 E(CDIH)=6.735 E(NCS )=0.000 E(NOE )=22.084 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5171.922 E(kin)=3578.171 temperature=301.838 | | Etotal =-8750.093 grad(E)=28.938 E(BOND)=1349.488 E(ANGL)=1016.154 | | E(DIHE)=585.931 E(IMPR)=100.985 E(VDW )=600.857 E(ELEC)=-13349.081 | | E(HARM)=914.717 E(CDIH)=6.392 E(NCS )=0.000 E(NOE )=24.464 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=36.791 E(kin)=92.265 temperature=7.783 | | Etotal =103.980 grad(E)=1.207 E(BOND)=71.674 E(ANGL)=58.092 | | E(DIHE)=2.879 E(IMPR)=4.693 E(VDW )=40.944 E(ELEC)=76.145 | | E(HARM)=31.394 E(CDIH)=1.889 E(NCS )=0.000 E(NOE )=4.410 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-5566.669 E(kin)=3404.926 temperature=287.224 | | Etotal =-8971.595 grad(E)=28.092 E(BOND)=1286.591 E(ANGL)=976.555 | | E(DIHE)=585.011 E(IMPR)=96.589 E(VDW )=606.430 E(ELEC)=-13403.456 | | E(HARM)=850.225 E(CDIH)=5.893 E(NCS )=0.000 E(NOE )=24.568 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=611.306 E(kin)=224.604 temperature=18.947 | | Etotal =463.942 grad(E)=1.764 E(BOND)=111.670 E(ANGL)=85.311 | | E(DIHE)=2.618 E(IMPR)=6.239 E(VDW )=65.618 E(ELEC)=133.934 | | E(HARM)=250.464 E(CDIH)=1.660 E(NCS )=0.000 E(NOE )=3.875 | | 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 393523 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 393253 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-5196.858 E(kin)=3577.616 temperature=301.792 | | Etotal =-8774.474 grad(E)=28.656 E(BOND)=1291.396 E(ANGL)=1024.306 | | E(DIHE)=591.945 E(IMPR)=95.907 E(VDW )=589.670 E(ELEC)=-13290.389 | | E(HARM)=890.941 E(CDIH)=11.003 E(NCS )=0.000 E(NOE )=20.746 | | 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)=-5243.960 E(kin)=3545.642 temperature=299.094 | | Etotal =-8789.602 grad(E)=28.769 E(BOND)=1324.150 E(ANGL)=1007.823 | | E(DIHE)=587.356 E(IMPR)=96.843 E(VDW )=634.320 E(ELEC)=-13357.162 | | E(HARM)=885.080 E(CDIH)=5.190 E(NCS )=0.000 E(NOE )=26.799 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=33.535 E(kin)=66.213 temperature=5.585 | | Etotal =75.986 grad(E)=0.902 E(BOND)=65.306 E(ANGL)=49.762 | | E(DIHE)=2.551 E(IMPR)=1.519 E(VDW )=30.581 E(ELEC)=54.242 | | E(HARM)=23.840 E(CDIH)=1.576 E(NCS )=0.000 E(NOE )=4.410 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-5459.100 E(kin)=3451.831 temperature=291.181 | | Etotal =-8910.931 grad(E)=28.317 E(BOND)=1299.110 E(ANGL)=986.977 | | E(DIHE)=585.793 E(IMPR)=96.673 E(VDW )=615.727 E(ELEC)=-13388.025 | | E(HARM)=861.843 E(CDIH)=5.659 E(NCS )=0.000 E(NOE )=25.312 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=522.156 E(kin)=198.728 temperature=16.764 | | Etotal =390.871 grad(E)=1.564 E(BOND)=100.243 E(ANGL)=76.777 | | E(DIHE)=2.821 E(IMPR)=5.170 E(VDW )=57.923 E(ELEC)=115.827 | | E(HARM)=205.623 E(CDIH)=1.666 E(NCS )=0.000 E(NOE )=4.195 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 393118 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 393372 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-5261.468 E(kin)=3672.710 temperature=309.813 | | Etotal =-8934.177 grad(E)=28.007 E(BOND)=1264.042 E(ANGL)=919.399 | | E(DIHE)=600.729 E(IMPR)=95.975 E(VDW )=611.042 E(ELEC)=-13303.978 | | E(HARM)=849.222 E(CDIH)=2.443 E(NCS )=0.000 E(NOE )=26.949 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5228.343 E(kin)=3569.785 temperature=301.131 | | Etotal =-8798.128 grad(E)=28.824 E(BOND)=1327.397 E(ANGL)=1003.783 | | E(DIHE)=597.558 E(IMPR)=95.441 E(VDW )=605.796 E(ELEC)=-13354.989 | | E(HARM)=896.008 E(CDIH)=6.076 E(NCS )=0.000 E(NOE )=24.800 | | 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)=15.580 E(kin)=50.974 temperature=4.300 | | Etotal =54.138 grad(E)=0.673 E(BOND)=62.604 E(ANGL)=43.565 | | E(DIHE)=2.927 E(IMPR)=2.718 E(VDW )=13.800 E(ELEC)=53.811 | | E(HARM)=27.009 E(CDIH)=1.602 E(NCS )=0.000 E(NOE )=4.484 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-5401.410 E(kin)=3481.320 temperature=293.669 | | Etotal =-8882.730 grad(E)=28.444 E(BOND)=1306.182 E(ANGL)=991.179 | | E(DIHE)=588.734 E(IMPR)=96.365 E(VDW )=613.244 E(ELEC)=-13379.766 | | E(HARM)=870.384 E(CDIH)=5.763 E(NCS )=0.000 E(NOE )=25.184 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=463.174 E(kin)=181.323 temperature=15.296 | | Etotal =343.079 grad(E)=1.413 E(BOND)=93.093 E(ANGL)=70.345 | | E(DIHE)=5.837 E(IMPR)=4.710 E(VDW )=50.817 E(ELEC)=104.835 | | E(HARM)=179.198 E(CDIH)=1.660 E(NCS )=0.000 E(NOE )=4.275 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 23.09696 -7.96282 -2.70800 velocity [A/ps] : 0.00040 0.04002 -0.01056 ang. mom. [amu A/ps] : 93773.33292 12774.60068 88587.54430 kin. ener. [Kcal/mol] : 0.40717 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: 3977 atoms have been selected out of 3977 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 3977 atoms have been selected out of 3977 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 3977 atoms have been selected out of 3977 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 = $kharm) (not name h* and not resname ANI) SELRPN: 1559 atoms have been selected out of 3977 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 3977 atoms have been selected out of 3977 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 3977 atoms have been selected out of 3977 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 3977 atoms have been selected out of 3977 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= 11931 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 23.09696 -7.96282 -2.70800 velocity [A/ps] : 0.03813 -0.03715 0.04199 ang. mom. [amu A/ps] : -66704.30958 -72451.26200 299360.29414 kin. ener. [Kcal/mol] : 1.09242 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 23.09696 -7.96282 -2.70800 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)=-5017.854 E(kin)=4765.545 temperature=402.000 | | Etotal =-9783.399 grad(E)=27.523 E(BOND)=1264.042 E(ANGL)=919.399 | | E(DIHE)=600.729 E(IMPR)=95.975 E(VDW )=611.042 E(ELEC)=-13303.978 | | E(HARM)=0.000 E(CDIH)=2.443 E(NCS )=0.000 E(NOE )=26.949 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 393559 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 393603 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 393805 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 393782 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-2671.408 E(kin)=4594.223 temperature=387.548 | | Etotal =-7265.631 grad(E)=34.363 E(BOND)=1798.736 E(ANGL)=1293.081 | | E(DIHE)=600.016 E(IMPR)=106.653 E(VDW )=503.722 E(ELEC)=-12933.553 | | E(HARM)=1321.753 E(CDIH)=8.725 E(NCS )=0.000 E(NOE )=35.235 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3673.485 E(kin)=4355.683 temperature=367.426 | | Etotal =-8029.168 grad(E)=32.243 E(BOND)=1605.151 E(ANGL)=1172.953 | | E(DIHE)=601.643 E(IMPR)=95.324 E(VDW )=600.096 E(ELEC)=-13136.298 | | E(HARM)=997.683 E(CDIH)=5.966 E(NCS )=0.000 E(NOE )=28.313 | | 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)=789.585 E(kin)=192.533 temperature=16.241 | | Etotal =702.870 grad(E)=1.706 E(BOND)=132.426 E(ANGL)=99.925 | | E(DIHE)=2.743 E(IMPR)=5.182 E(VDW )=58.625 E(ELEC)=144.496 | | E(HARM)=438.554 E(CDIH)=2.076 E(NCS )=0.000 E(NOE )=3.650 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 393869 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 394194 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 394107 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-2798.986 E(kin)=4757.324 temperature=401.307 | | Etotal =-7556.310 grad(E)=34.098 E(BOND)=1768.497 E(ANGL)=1374.670 | | E(DIHE)=591.831 E(IMPR)=105.414 E(VDW )=657.878 E(ELEC)=-13230.458 | | E(HARM)=1131.591 E(CDIH)=7.471 E(NCS )=0.000 E(NOE )=36.796 | | 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)=-2716.569 E(kin)=4767.389 temperature=402.156 | | Etotal =-7483.958 grad(E)=33.952 E(BOND)=1756.707 E(ANGL)=1284.413 | | E(DIHE)=595.798 E(IMPR)=105.830 E(VDW )=569.827 E(ELEC)=-13013.946 | | E(HARM)=1179.794 E(CDIH)=7.129 E(NCS )=0.000 E(NOE )=30.489 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=56.818 E(kin)=73.645 temperature=6.212 | | Etotal =92.642 grad(E)=0.677 E(BOND)=73.168 E(ANGL)=62.130 | | E(DIHE)=2.877 E(IMPR)=4.261 E(VDW )=48.400 E(ELEC)=83.121 | | E(HARM)=43.851 E(CDIH)=2.392 E(NCS )=0.000 E(NOE )=3.418 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-3195.027 E(kin)=4561.536 temperature=384.791 | | Etotal =-7756.563 grad(E)=33.097 E(BOND)=1680.929 E(ANGL)=1228.683 | | E(DIHE)=598.720 E(IMPR)=100.577 E(VDW )=584.962 E(ELEC)=-13075.122 | | E(HARM)=1088.739 E(CDIH)=6.548 E(NCS )=0.000 E(NOE )=29.401 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=736.382 E(kin)=252.233 temperature=21.277 | | Etotal =570.629 grad(E)=1.554 E(BOND)=131.101 E(ANGL)=100.142 | | E(DIHE)=4.055 E(IMPR)=7.078 E(VDW )=55.846 E(ELEC)=132.803 | | E(HARM)=324.681 E(CDIH)=2.314 E(NCS )=0.000 E(NOE )=3.700 | | 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 394048 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 393906 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 393822 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-2799.155 E(kin)=4741.386 temperature=399.962 | | Etotal =-7540.541 grad(E)=33.632 E(BOND)=1750.568 E(ANGL)=1322.322 | | E(DIHE)=601.714 E(IMPR)=93.668 E(VDW )=599.110 E(ELEC)=-13065.814 | | E(HARM)=1125.246 E(CDIH)=6.022 E(NCS )=0.000 E(NOE )=26.623 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2826.880 E(kin)=4740.827 temperature=399.915 | | Etotal =-7567.707 grad(E)=33.723 E(BOND)=1744.751 E(ANGL)=1264.701 | | E(DIHE)=597.382 E(IMPR)=105.118 E(VDW )=647.458 E(ELEC)=-13109.726 | | E(HARM)=1143.395 E(CDIH)=8.630 E(NCS )=0.000 E(NOE )=30.584 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=25.750 E(kin)=74.027 temperature=6.245 | | Etotal =76.396 grad(E)=0.700 E(BOND)=75.863 E(ANGL)=63.374 | | E(DIHE)=2.584 E(IMPR)=4.351 E(VDW )=29.782 E(ELEC)=64.588 | | E(HARM)=21.590 E(CDIH)=2.598 E(NCS )=0.000 E(NOE )=5.372 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-3072.311 E(kin)=4621.300 temperature=389.832 | | Etotal =-7693.611 grad(E)=33.306 E(BOND)=1702.203 E(ANGL)=1240.689 | | E(DIHE)=598.274 E(IMPR)=102.091 E(VDW )=605.794 E(ELEC)=-13086.657 | | E(HARM)=1106.957 E(CDIH)=7.242 E(NCS )=0.000 E(NOE )=29.795 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=625.975 E(kin)=226.681 temperature=19.122 | | Etotal =476.393 grad(E)=1.364 E(BOND)=119.507 E(ANGL)=91.174 | | E(DIHE)=3.686 E(IMPR)=6.655 E(VDW )=56.945 E(ELEC)=115.820 | | E(HARM)=266.641 E(CDIH)=2.604 E(NCS )=0.000 E(NOE )=4.365 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 393669 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 393512 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 393583 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-2852.163 E(kin)=4928.394 temperature=415.737 | | Etotal =-7780.557 grad(E)=31.946 E(BOND)=1585.913 E(ANGL)=1209.257 | | E(DIHE)=605.001 E(IMPR)=103.178 E(VDW )=589.554 E(ELEC)=-13005.765 | | E(HARM)=1095.071 E(CDIH)=6.544 E(NCS )=0.000 E(NOE )=30.691 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2824.153 E(kin)=4754.507 temperature=401.069 | | Etotal =-7578.661 grad(E)=33.649 E(BOND)=1725.294 E(ANGL)=1278.371 | | E(DIHE)=605.724 E(IMPR)=100.042 E(VDW )=582.260 E(ELEC)=-13042.260 | | E(HARM)=1133.558 E(CDIH)=7.397 E(NCS )=0.000 E(NOE )=30.953 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=11.823 E(kin)=74.579 temperature=6.291 | | Etotal =75.888 grad(E)=0.839 E(BOND)=68.519 E(ANGL)=51.593 | | E(DIHE)=1.318 E(IMPR)=4.121 E(VDW )=11.426 E(ELEC)=46.213 | | E(HARM)=18.248 E(CDIH)=2.208 E(NCS )=0.000 E(NOE )=3.848 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-3010.272 E(kin)=4654.602 temperature=392.641 | | Etotal =-7664.873 grad(E)=33.392 E(BOND)=1707.976 E(ANGL)=1250.110 | | E(DIHE)=600.137 E(IMPR)=101.579 E(VDW )=599.911 E(ELEC)=-13075.557 | | E(HARM)=1113.608 E(CDIH)=7.280 E(NCS )=0.000 E(NOE )=30.085 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=552.689 E(kin)=207.981 temperature=17.544 | | Etotal =417.288 grad(E)=1.262 E(BOND)=109.476 E(ANGL)=84.653 | | E(DIHE)=4.586 E(IMPR)=6.185 E(VDW )=50.681 E(ELEC)=104.710 | | E(HARM)=231.385 E(CDIH)=2.512 E(NCS )=0.000 E(NOE )=4.271 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 23.09589 -7.96383 -2.70810 velocity [A/ps] : 0.04796 -0.02160 -0.02215 ang. mom. [amu A/ps] : -76655.31898-175296.18622-226234.58426 kin. ener. [Kcal/mol] : 0.77407 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: 3977 atoms have been selected out of 3977 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 3977 atoms have been selected out of 3977 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 3977 atoms have been selected out of 3977 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 = $kharm) (not name h* and not resname ANI) SELRPN: 1559 atoms have been selected out of 3977 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 3977 atoms have been selected out of 3977 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 3977 atoms have been selected out of 3977 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 3977 atoms have been selected out of 3977 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= 11931 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 23.09589 -7.96383 -2.70810 velocity [A/ps] : 0.00241 0.02815 0.02228 ang. mom. [amu A/ps] : -12983.33395 280722.10905 -80282.09182 kin. ener. [Kcal/mol] : 0.30756 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 23.09589 -7.96383 -2.70810 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)=-3064.648 E(kin)=5810.981 temperature=490.188 | | Etotal =-8875.628 grad(E)=31.446 E(BOND)=1585.913 E(ANGL)=1209.257 | | E(DIHE)=605.001 E(IMPR)=103.178 E(VDW )=589.554 E(ELEC)=-13005.765 | | E(HARM)=0.000 E(CDIH)=6.544 E(NCS )=0.000 E(NOE )=30.691 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 393656 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 393959 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 394201 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-338.154 E(kin)=5798.283 temperature=489.117 | | Etotal =-6136.437 grad(E)=38.126 E(BOND)=2295.061 E(ANGL)=1552.603 | | E(DIHE)=610.578 E(IMPR)=105.192 E(VDW )=427.745 E(ELEC)=-12685.395 | | E(HARM)=1516.510 E(CDIH)=6.457 E(NCS )=0.000 E(NOE )=34.812 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1466.628 E(kin)=5481.549 temperature=462.399 | | Etotal =-6948.177 grad(E)=36.222 E(BOND)=2002.972 E(ANGL)=1461.086 | | E(DIHE)=606.741 E(IMPR)=103.272 E(VDW )=558.190 E(ELEC)=-12882.506 | | E(HARM)=1159.660 E(CDIH)=7.066 E(NCS )=0.000 E(NOE )=35.341 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=906.857 E(kin)=217.756 temperature=18.369 | | Etotal =787.505 grad(E)=1.624 E(BOND)=147.421 E(ANGL)=112.596 | | E(DIHE)=3.864 E(IMPR)=5.299 E(VDW )=94.311 E(ELEC)=169.654 | | E(HARM)=518.435 E(CDIH)=2.299 E(NCS )=0.000 E(NOE )=4.229 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 394255 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 394295 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 394371 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-309.659 E(kin)=5882.574 temperature=496.228 | | Etotal =-6192.233 grad(E)=38.612 E(BOND)=2223.770 E(ANGL)=1696.268 | | E(DIHE)=603.503 E(IMPR)=110.819 E(VDW )=607.212 E(ELEC)=-12911.881 | | E(HARM)=1442.882 E(CDIH)=7.541 E(NCS )=0.000 E(NOE )=27.654 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-301.720 E(kin)=5925.408 temperature=499.841 | | Etotal =-6227.128 grad(E)=38.177 E(BOND)=2192.714 E(ANGL)=1573.516 | | E(DIHE)=608.233 E(IMPR)=111.954 E(VDW )=521.255 E(ELEC)=-12689.884 | | E(HARM)=1412.349 E(CDIH)=7.540 E(NCS )=0.000 E(NOE )=35.196 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=25.042 E(kin)=74.349 temperature=6.272 | | Etotal =74.638 grad(E)=0.577 E(BOND)=81.724 E(ANGL)=65.466 | | E(DIHE)=3.600 E(IMPR)=3.678 E(VDW )=48.731 E(ELEC)=91.227 | | E(HARM)=43.541 E(CDIH)=3.286 E(NCS )=0.000 E(NOE )=5.847 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-884.174 E(kin)=5703.478 temperature=481.120 | | Etotal =-6587.652 grad(E)=37.200 E(BOND)=2097.843 E(ANGL)=1517.301 | | E(DIHE)=607.487 E(IMPR)=107.613 E(VDW )=539.723 E(ELEC)=-12786.195 | | E(HARM)=1286.005 E(CDIH)=7.303 E(NCS )=0.000 E(NOE )=35.269 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=866.465 E(kin)=275.183 temperature=23.213 | | Etotal =665.466 grad(E)=1.562 E(BOND)=152.336 E(ANGL)=107.898 | | E(DIHE)=3.808 E(IMPR)=6.296 E(VDW )=77.303 E(ELEC)=166.818 | | E(HARM)=388.971 E(CDIH)=2.846 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 394186 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 394247 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 393989 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-371.804 E(kin)=5921.434 temperature=499.506 | | Etotal =-6293.239 grad(E)=38.015 E(BOND)=2133.605 E(ANGL)=1588.845 | | E(DIHE)=602.328 E(IMPR)=117.251 E(VDW )=570.141 E(ELEC)=-12699.887 | | E(HARM)=1340.518 E(CDIH)=9.787 E(NCS )=0.000 E(NOE )=44.173 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-372.881 E(kin)=5937.717 temperature=500.879 | | Etotal =-6310.598 grad(E)=38.007 E(BOND)=2172.750 E(ANGL)=1571.555 | | E(DIHE)=604.318 E(IMPR)=112.537 E(VDW )=608.421 E(ELEC)=-12792.143 | | E(HARM)=1365.133 E(CDIH)=9.159 E(NCS )=0.000 E(NOE )=37.674 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=42.285 E(kin)=64.774 temperature=5.464 | | Etotal =69.071 grad(E)=0.482 E(BOND)=68.427 E(ANGL)=65.977 | | E(DIHE)=2.243 E(IMPR)=2.140 E(VDW )=16.034 E(ELEC)=64.651 | | E(HARM)=26.156 E(CDIH)=2.571 E(NCS )=0.000 E(NOE )=7.970 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-713.743 E(kin)=5781.558 temperature=487.706 | | Etotal =-6495.301 grad(E)=37.469 E(BOND)=2122.812 E(ANGL)=1535.385 | | E(DIHE)=606.431 E(IMPR)=109.254 E(VDW )=562.622 E(ELEC)=-12788.178 | | E(HARM)=1312.381 E(CDIH)=7.921 E(NCS )=0.000 E(NOE )=36.070 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=747.795 E(kin)=253.130 temperature=21.353 | | Etotal =560.248 grad(E)=1.360 E(BOND)=135.198 E(ANGL)=99.330 | | E(DIHE)=3.685 E(IMPR)=5.774 E(VDW )=71.542 E(ELEC)=141.256 | | E(HARM)=320.133 E(CDIH)=2.892 E(NCS )=0.000 E(NOE )=6.310 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 394017 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 393977 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 393954 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-383.300 E(kin)=6013.379 temperature=507.262 | | Etotal =-6396.679 grad(E)=37.008 E(BOND)=2078.902 E(ANGL)=1549.245 | | E(DIHE)=602.391 E(IMPR)=110.399 E(VDW )=506.024 E(ELEC)=-12644.482 | | E(HARM)=1345.366 E(CDIH)=15.845 E(NCS )=0.000 E(NOE )=39.631 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-350.970 E(kin)=5930.654 temperature=500.283 | | Etotal =-6281.624 grad(E)=37.938 E(BOND)=2153.334 E(ANGL)=1567.629 | | E(DIHE)=600.396 E(IMPR)=114.080 E(VDW )=521.419 E(ELEC)=-12681.935 | | E(HARM)=1399.828 E(CDIH)=9.897 E(NCS )=0.000 E(NOE )=33.730 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=22.267 E(kin)=61.468 temperature=5.185 | | Etotal =66.008 grad(E)=0.630 E(BOND)=83.354 E(ANGL)=49.922 | | E(DIHE)=2.755 E(IMPR)=4.003 E(VDW )=17.267 E(ELEC)=62.763 | | E(HARM)=26.912 E(CDIH)=2.555 E(NCS )=0.000 E(NOE )=6.469 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-623.050 E(kin)=5818.832 temperature=490.851 | | Etotal =-6441.881 grad(E)=37.586 E(BOND)=2130.442 E(ANGL)=1543.446 | | E(DIHE)=604.922 E(IMPR)=110.461 E(VDW )=552.321 E(ELEC)=-12761.617 | | E(HARM)=1334.243 E(CDIH)=8.415 E(NCS )=0.000 E(NOE )=35.485 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=666.481 E(kin)=230.584 temperature=19.451 | | Etotal =495.034 grad(E)=1.236 E(BOND)=124.982 E(ANGL)=90.652 | | E(DIHE)=4.348 E(IMPR)=5.778 E(VDW )=65.050 E(ELEC)=134.410 | | E(HARM)=280.140 E(CDIH)=2.939 E(NCS )=0.000 E(NOE )=6.431 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 23.09673 -7.96755 -2.70750 velocity [A/ps] : -0.08291 -0.01799 0.02494 ang. mom. [amu A/ps] : -43558.36143 4607.07810-189136.59654 kin. ener. [Kcal/mol] : 1.85848 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: 3977 atoms have been selected out of 3977 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 3977 atoms have been selected out of 3977 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 3977 atoms have been selected out of 3977 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, $kharm - 4)) X-PLOR> vector do (refx=x) (not resname ANI) X-PLOR> vector do (refy=y) (not resname ANI) X-PLOR> vector do (refz=z) (not resname ANI) X-PLOR> end loop heat X-PLOR> X-PLOR> X-PLOR> X-PLOR> ! refinement at high T: X-PLOR> constraints CONS> interaction (not resname ANI) (not resname ANI) weights * 1 dihed 3 end SELRPN: 3977 atoms have been selected out of 3977 SELRPN: 3977 atoms have been selected out of 3977 CONS> interaction ( resname ANI) ( resname ANI) weights * 1 end SELRPN: 0 atoms have been selected out of 3977 SELRPN: 0 atoms have been selected out of 3977 CONS> end X-PLOR> X-PLOR> vector do (harm = 0) (not resname ANI) SELRPN: 3977 atoms have been selected out of 3977 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 3977 atoms have been selected out of 3977 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 3977 atoms have been selected out of 3977 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 3977 atoms have been selected out of 3977 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= 11931 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 23.09673 -7.96755 -2.70750 velocity [A/ps] : -0.02155 0.00769 -0.01122 ang. mom. [amu A/ps] : 22704.69641 18222.43362 -35321.52266 kin. ener. [Kcal/mol] : 0.15430 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 23.09673 -7.96755 -2.70750 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 10344 exclusions, 3543 interactions(1-4) and 6801 GB exclusions NBONDS: found 394051 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)=-618.596 E(kin)=5918.666 temperature=499.272 | | Etotal =-6537.262 grad(E)=36.601 E(BOND)=2078.902 E(ANGL)=1549.245 | | E(DIHE)=1807.174 E(IMPR)=110.399 E(VDW )=506.024 E(ELEC)=-12644.482 | | E(HARM)=0.000 E(CDIH)=15.845 E(NCS )=0.000 E(NOE )=39.631 | | 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 394114 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 394067 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 394147 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 394183 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-472.598 E(kin)=6011.434 temperature=507.098 | | Etotal =-6484.032 grad(E)=36.480 E(BOND)=1991.647 E(ANGL)=1740.673 | | E(DIHE)=1505.776 E(IMPR)=125.417 E(VDW )=430.561 E(ELEC)=-12340.834 | | E(HARM)=0.000 E(CDIH)=11.650 E(NCS )=0.000 E(NOE )=51.077 | | 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)=-469.673 E(kin)=5911.096 temperature=498.634 | | Etotal =-6380.769 grad(E)=36.746 E(BOND)=2073.466 E(ANGL)=1677.874 | | E(DIHE)=1620.730 E(IMPR)=126.285 E(VDW )=550.867 E(ELEC)=-12486.962 | | E(HARM)=0.000 E(CDIH)=12.894 E(NCS )=0.000 E(NOE )=44.078 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=103.156 E(kin)=84.088 temperature=7.093 | | Etotal =114.643 grad(E)=0.330 E(BOND)=67.995 E(ANGL)=56.871 | | E(DIHE)=81.484 E(IMPR)=6.680 E(VDW )=82.162 E(ELEC)=139.752 | | E(HARM)=0.000 E(CDIH)=4.571 E(NCS )=0.000 E(NOE )=7.694 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 394430 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 394715 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 394959 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 395413 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-709.404 E(kin)=6024.003 temperature=508.158 | | Etotal =-6733.407 grad(E)=36.119 E(BOND)=1982.034 E(ANGL)=1725.983 | | E(DIHE)=1446.021 E(IMPR)=134.601 E(VDW )=302.026 E(ELEC)=-12398.590 | | E(HARM)=0.000 E(CDIH)=16.135 E(NCS )=0.000 E(NOE )=58.382 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-636.407 E(kin)=5957.019 temperature=502.507 | | Etotal =-6593.426 grad(E)=36.499 E(BOND)=2028.548 E(ANGL)=1720.931 | | E(DIHE)=1454.789 E(IMPR)=124.058 E(VDW )=347.495 E(ELEC)=-12339.407 | | E(HARM)=0.000 E(CDIH)=12.047 E(NCS )=0.000 E(NOE )=58.114 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=65.240 E(kin)=51.778 temperature=4.368 | | Etotal =64.437 grad(E)=0.217 E(BOND)=57.438 E(ANGL)=37.779 | | E(DIHE)=19.703 E(IMPR)=5.349 E(VDW )=31.995 E(ELEC)=46.075 | | E(HARM)=0.000 E(CDIH)=3.380 E(NCS )=0.000 E(NOE )=6.197 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-553.040 E(kin)=5934.057 temperature=500.571 | | Etotal =-6487.097 grad(E)=36.623 E(BOND)=2051.007 E(ANGL)=1699.402 | | E(DIHE)=1537.759 E(IMPR)=125.171 E(VDW )=449.181 E(ELEC)=-12413.184 | | E(HARM)=0.000 E(CDIH)=12.471 E(NCS )=0.000 E(NOE )=51.096 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=119.995 E(kin)=73.506 temperature=6.201 | | Etotal =141.256 grad(E)=0.305 E(BOND)=66.825 E(ANGL)=52.861 | | E(DIHE)=101.971 E(IMPR)=6.153 E(VDW )=119.278 E(ELEC)=127.553 | | E(HARM)=0.000 E(CDIH)=4.042 E(NCS )=0.000 E(NOE )=9.902 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 395863 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 396562 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 397194 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 397983 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 398650 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-1106.578 E(kin)=6071.198 temperature=512.139 | | Etotal =-7177.776 grad(E)=35.091 E(BOND)=1884.868 E(ANGL)=1666.397 | | E(DIHE)=1419.101 E(IMPR)=144.771 E(VDW )=376.682 E(ELEC)=-12729.397 | | E(HARM)=0.000 E(CDIH)=13.238 E(NCS )=0.000 E(NOE )=46.564 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-916.132 E(kin)=5976.747 temperature=504.172 | | Etotal =-6892.879 grad(E)=35.997 E(BOND)=1988.490 E(ANGL)=1696.954 | | E(DIHE)=1421.241 E(IMPR)=135.579 E(VDW )=307.948 E(ELEC)=-12509.773 | | E(HARM)=0.000 E(CDIH)=11.956 E(NCS )=0.000 E(NOE )=54.725 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=105.289 E(kin)=57.025 temperature=4.810 | | Etotal =119.189 grad(E)=0.391 E(BOND)=69.472 E(ANGL)=37.610 | | E(DIHE)=10.197 E(IMPR)=3.657 E(VDW )=42.465 E(ELEC)=123.524 | | E(HARM)=0.000 E(CDIH)=3.555 E(NCS )=0.000 E(NOE )=6.857 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-674.071 E(kin)=5948.287 temperature=501.771 | | Etotal =-6622.358 grad(E)=36.414 E(BOND)=2030.168 E(ANGL)=1698.586 | | E(DIHE)=1498.920 E(IMPR)=128.640 E(VDW )=402.103 E(ELEC)=-12445.380 | | E(HARM)=0.000 E(CDIH)=12.299 E(NCS )=0.000 E(NOE )=52.306 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=206.377 E(kin)=71.351 temperature=6.019 | | Etotal =233.727 grad(E)=0.447 E(BOND)=73.854 E(ANGL)=48.329 | | E(DIHE)=99.918 E(IMPR)=7.333 E(VDW )=120.493 E(ELEC)=134.186 | | E(HARM)=0.000 E(CDIH)=3.894 E(NCS )=0.000 E(NOE )=9.163 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 399842 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 400865 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 401724 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 402675 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 403615 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-1452.706 E(kin)=5992.254 temperature=505.480 | | Etotal =-7444.960 grad(E)=34.581 E(BOND)=1895.891 E(ANGL)=1611.090 | | E(DIHE)=1384.874 E(IMPR)=161.024 E(VDW )=423.522 E(ELEC)=-13000.699 | | E(HARM)=0.000 E(CDIH)=11.945 E(NCS )=0.000 E(NOE )=67.393 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1267.118 E(kin)=5968.037 temperature=503.437 | | Etotal =-7235.155 grad(E)=35.454 E(BOND)=1936.996 E(ANGL)=1666.418 | | E(DIHE)=1391.784 E(IMPR)=147.763 E(VDW )=391.640 E(ELEC)=-12846.388 | | E(HARM)=0.000 E(CDIH)=13.707 E(NCS )=0.000 E(NOE )=62.926 | | 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)=93.194 E(kin)=40.144 temperature=3.386 | | Etotal =108.758 grad(E)=0.380 E(BOND)=55.916 E(ANGL)=31.777 | | E(DIHE)=9.228 E(IMPR)=4.566 E(VDW )=22.101 E(ELEC)=88.133 | | E(HARM)=0.000 E(CDIH)=4.996 E(NCS )=0.000 E(NOE )=5.326 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-822.333 E(kin)=5953.225 temperature=502.187 | | Etotal =-6775.557 grad(E)=36.174 E(BOND)=2006.875 E(ANGL)=1690.544 | | E(DIHE)=1472.136 E(IMPR)=133.421 E(VDW )=399.488 E(ELEC)=-12545.632 | | E(HARM)=0.000 E(CDIH)=12.651 E(NCS )=0.000 E(NOE )=54.961 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=316.322 E(kin)=65.530 temperature=5.528 | | Etotal =338.140 grad(E)=0.599 E(BOND)=80.623 E(ANGL)=46.885 | | E(DIHE)=98.291 E(IMPR)=10.682 E(VDW )=105.031 E(ELEC)=213.536 | | E(HARM)=0.000 E(CDIH)=4.241 E(NCS )=0.000 E(NOE )=9.550 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 404814 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 405990 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 407326 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 408482 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 250 at 1.00000 ps -------------------------------- | E(kin)+E(total)=-1583.880 E(kin)=6017.693 temperature=507.626 | | Etotal =-7601.573 grad(E)=34.433 E(BOND)=1848.704 E(ANGL)=1622.148 | | E(DIHE)=1337.606 E(IMPR)=142.625 E(VDW )=427.439 E(ELEC)=-13042.138 | | E(HARM)=0.000 E(CDIH)=5.835 E(NCS )=0.000 E(NOE )=56.209 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1494.635 E(kin)=5943.991 temperature=501.409 | | Etotal =-7438.627 grad(E)=35.135 E(BOND)=1908.066 E(ANGL)=1678.262 | | E(DIHE)=1370.960 E(IMPR)=150.101 E(VDW )=432.230 E(ELEC)=-13048.631 | | E(HARM)=0.000 E(CDIH)=13.320 E(NCS )=0.000 E(NOE )=57.064 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=49.096 E(kin)=47.016 temperature=3.966 | | Etotal =73.069 grad(E)=0.365 E(BOND)=40.609 E(ANGL)=29.510 | | E(DIHE)=17.267 E(IMPR)=8.241 E(VDW )=17.550 E(ELEC)=43.547 | | E(HARM)=0.000 E(CDIH)=4.521 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 | ------------------------------------------------------------------------------- --------------- averages for last 250 steps ----------------------------- | E(kin)+E(total)=-956.793 E(kin)=5951.378 temperature=502.032 | | Etotal =-6908.171 grad(E)=35.966 E(BOND)=1987.113 E(ANGL)=1688.088 | | E(DIHE)=1451.901 E(IMPR)=136.757 E(VDW )=406.036 E(ELEC)=-12646.232 | | E(HARM)=0.000 E(CDIH)=12.785 E(NCS )=0.000 E(NOE )=55.381 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 250 steps ----------------------- | E(kin)+E(total)=390.958 E(kin)=62.379 temperature=5.262 | | Etotal =403.589 grad(E)=0.698 E(BOND)=84.214 E(ANGL)=44.237 | | E(DIHE)=97.090 E(IMPR)=12.222 E(VDW )=95.175 E(ELEC)=278.098 | | E(HARM)=0.000 E(CDIH)=4.306 E(NCS )=0.000 E(NOE )=9.525 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 409714 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 411113 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 412282 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 413471 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 300 at 1.20000 ps -------------------------------- | E(kin)+E(total)=-1585.583 E(kin)=5911.510 temperature=498.669 | | Etotal =-7497.093 grad(E)=35.386 E(BOND)=2006.151 E(ANGL)=1632.711 | | E(DIHE)=1359.079 E(IMPR)=153.839 E(VDW )=390.544 E(ELEC)=-13105.182 | | E(HARM)=0.000 E(CDIH)=14.305 E(NCS )=0.000 E(NOE )=51.460 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1598.155 E(kin)=5926.649 temperature=499.946 | | Etotal =-7524.804 grad(E)=34.966 E(BOND)=1896.419 E(ANGL)=1659.912 | | E(DIHE)=1347.331 E(IMPR)=147.221 E(VDW )=374.415 E(ELEC)=-13029.058 | | E(HARM)=0.000 E(CDIH)=10.825 E(NCS )=0.000 E(NOE )=68.131 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=24.346 E(kin)=48.383 temperature=4.081 | | Etotal =50.382 grad(E)=0.308 E(BOND)=49.841 E(ANGL)=37.192 | | E(DIHE)=9.159 E(IMPR)=8.722 E(VDW )=34.661 E(ELEC)=52.224 | | E(HARM)=0.000 E(CDIH)=4.208 E(NCS )=0.000 E(NOE )=7.502 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 300 steps ----------------------------- | E(kin)+E(total)=-1063.687 E(kin)=5947.257 temperature=501.684 | | Etotal =-7010.943 grad(E)=35.800 E(BOND)=1971.998 E(ANGL)=1683.392 | | E(DIHE)=1434.472 E(IMPR)=138.501 E(VDW )=400.766 E(ELEC)=-12710.036 | | E(HARM)=0.000 E(CDIH)=12.458 E(NCS )=0.000 E(NOE )=57.506 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 300 steps ----------------------- | E(kin)+E(total)=429.655 E(kin)=60.973 temperature=5.143 | | Etotal =434.708 grad(E)=0.749 E(BOND)=86.409 E(ANGL)=44.402 | | E(DIHE)=96.892 E(IMPR)=12.344 E(VDW )=88.813 E(ELEC)=291.990 | | E(HARM)=0.000 E(CDIH)=4.352 E(NCS )=0.000 E(NOE )=10.371 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 415156 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 416760 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 418432 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 419788 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 421181 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 350 at 1.40000 ps -------------------------------- | E(kin)+E(total)=-1650.438 E(kin)=5911.291 temperature=498.650 | | Etotal =-7561.728 grad(E)=35.365 E(BOND)=1968.172 E(ANGL)=1674.971 | | E(DIHE)=1319.864 E(IMPR)=149.512 E(VDW )=422.426 E(ELEC)=-13174.302 | | E(HARM)=0.000 E(CDIH)=19.873 E(NCS )=0.000 E(NOE )=57.756 | | 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)=-1587.057 E(kin)=5935.603 temperature=500.701 | | Etotal =-7522.660 grad(E)=35.008 E(BOND)=1901.843 E(ANGL)=1656.518 | | E(DIHE)=1338.628 E(IMPR)=146.526 E(VDW )=415.604 E(ELEC)=-13060.197 | | E(HARM)=0.000 E(CDIH)=13.356 E(NCS )=0.000 E(NOE )=65.062 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=25.339 E(kin)=36.987 temperature=3.120 | | Etotal =48.436 grad(E)=0.254 E(BOND)=42.372 E(ANGL)=30.656 | | E(DIHE)=13.426 E(IMPR)=3.011 E(VDW )=23.168 E(ELEC)=48.484 | | E(HARM)=0.000 E(CDIH)=4.210 E(NCS )=0.000 E(NOE )=13.202 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 350 steps ----------------------------- | E(kin)+E(total)=-1138.454 E(kin)=5945.592 temperature=501.544 | | Etotal =-7084.046 grad(E)=35.687 E(BOND)=1961.975 E(ANGL)=1679.553 | | E(DIHE)=1420.780 E(IMPR)=139.648 E(VDW )=402.886 E(ELEC)=-12760.059 | | E(HARM)=0.000 E(CDIH)=12.586 E(NCS )=0.000 E(NOE )=58.586 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 350 steps ----------------------- | E(kin)+E(total)=438.023 E(kin)=58.298 temperature=4.918 | | Etotal =440.878 grad(E)=0.753 E(BOND)=85.200 E(ANGL)=43.733 | | E(DIHE)=95.904 E(IMPR)=11.823 E(VDW )=82.853 E(ELEC)=297.369 | | E(HARM)=0.000 E(CDIH)=4.343 E(NCS )=0.000 E(NOE )=11.139 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 422612 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 424014 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 425795 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 427604 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 400 at 1.60000 ps -------------------------------- | E(kin)+E(total)=-1729.919 E(kin)=5940.706 temperature=501.131 | | Etotal =-7670.625 grad(E)=35.012 E(BOND)=1946.849 E(ANGL)=1682.111 | | E(DIHE)=1361.715 E(IMPR)=142.862 E(VDW )=391.913 E(ELEC)=-13265.393 | | E(HARM)=0.000 E(CDIH)=8.879 E(NCS )=0.000 E(NOE )=60.438 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1694.342 E(kin)=5937.487 temperature=500.860 | | Etotal =-7631.829 grad(E)=34.934 E(BOND)=1896.865 E(ANGL)=1672.833 | | E(DIHE)=1348.863 E(IMPR)=140.611 E(VDW )=372.635 E(ELEC)=-13140.108 | | E(HARM)=0.000 E(CDIH)=14.128 E(NCS )=0.000 E(NOE )=62.345 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=15.956 E(kin)=31.178 temperature=2.630 | | Etotal =35.948 grad(E)=0.337 E(BOND)=36.873 E(ANGL)=23.721 | | E(DIHE)=10.142 E(IMPR)=8.269 E(VDW )=33.036 E(ELEC)=53.861 | | E(HARM)=0.000 E(CDIH)=4.452 E(NCS )=0.000 E(NOE )=9.234 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 400 steps ----------------------------- | E(kin)+E(total)=-1207.940 E(kin)=5944.579 temperature=501.458 | | Etotal =-7152.519 grad(E)=35.592 E(BOND)=1953.837 E(ANGL)=1678.713 | | E(DIHE)=1411.791 E(IMPR)=139.768 E(VDW )=399.104 E(ELEC)=-12807.565 | | E(HARM)=0.000 E(CDIH)=12.779 E(NCS )=0.000 E(NOE )=59.055 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 400 steps ----------------------- | E(kin)+E(total)=449.123 E(kin)=55.700 temperature=4.699 | | Etotal =450.620 grad(E)=0.756 E(BOND)=83.578 E(ANGL)=41.819 | | E(DIHE)=92.878 E(IMPR)=11.444 E(VDW )=79.013 E(ELEC)=305.835 | | E(HARM)=0.000 E(CDIH)=4.387 E(NCS )=0.000 E(NOE )=10.990 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 429284 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 431322 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 433254 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 435199 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 436894 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 450 at 1.80000 ps -------------------------------- | E(kin)+E(total)=-1833.647 E(kin)=5881.252 temperature=496.116 | | Etotal =-7714.899 grad(E)=35.236 E(BOND)=1988.971 E(ANGL)=1694.212 | | E(DIHE)=1340.269 E(IMPR)=157.001 E(VDW )=365.225 E(ELEC)=-13319.996 | | E(HARM)=0.000 E(CDIH)=12.879 E(NCS )=0.000 E(NOE )=46.540 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1800.402 E(kin)=5938.657 temperature=500.958 | | Etotal =-7739.058 grad(E)=34.836 E(BOND)=1901.875 E(ANGL)=1662.949 | | E(DIHE)=1355.378 E(IMPR)=141.920 E(VDW )=426.522 E(ELEC)=-13291.529 | | E(HARM)=0.000 E(CDIH)=11.411 E(NCS )=0.000 E(NOE )=52.415 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=37.685 E(kin)=35.728 temperature=3.014 | | Etotal =46.562 grad(E)=0.301 E(BOND)=51.024 E(ANGL)=46.339 | | E(DIHE)=7.709 E(IMPR)=6.413 E(VDW )=34.012 E(ELEC)=42.435 | | E(HARM)=0.000 E(CDIH)=3.949 E(NCS )=0.000 E(NOE )=5.718 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 450 steps ----------------------------- | E(kin)+E(total)=-1273.769 E(kin)=5943.921 temperature=501.403 | | Etotal =-7217.690 grad(E)=35.508 E(BOND)=1948.063 E(ANGL)=1676.961 | | E(DIHE)=1405.523 E(IMPR)=140.007 E(VDW )=402.151 E(ELEC)=-12861.339 | | E(HARM)=0.000 E(CDIH)=12.627 E(NCS )=0.000 E(NOE )=58.318 | | 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 450 steps ----------------------- | E(kin)+E(total)=462.736 E(kin)=53.880 temperature=4.545 | | Etotal =463.374 grad(E)=0.758 E(BOND)=82.250 E(ANGL)=42.634 | | E(DIHE)=89.380 E(IMPR)=11.020 E(VDW )=75.843 E(ELEC)=326.305 | | E(HARM)=0.000 E(CDIH)=4.362 E(NCS )=0.000 E(NOE )=10.740 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 438255 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 439978 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 441290 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 443442 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 500 at 2.00000 ps -------------------------------- | E(kin)+E(total)=-1960.397 E(kin)=5899.279 temperature=497.637 | | Etotal =-7859.676 grad(E)=34.385 E(BOND)=1911.889 E(ANGL)=1661.981 | | E(DIHE)=1345.845 E(IMPR)=161.881 E(VDW )=420.160 E(ELEC)=-13425.828 | | E(HARM)=0.000 E(CDIH)=7.332 E(NCS )=0.000 E(NOE )=57.063 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1914.007 E(kin)=5941.687 temperature=501.214 | | Etotal =-7855.694 grad(E)=34.695 E(BOND)=1874.772 E(ANGL)=1672.598 | | E(DIHE)=1328.738 E(IMPR)=162.392 E(VDW )=404.149 E(ELEC)=-13366.518 | | E(HARM)=0.000 E(CDIH)=12.025 E(NCS )=0.000 E(NOE )=56.150 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=63.826 E(kin)=41.346 temperature=3.488 | | Etotal =68.722 grad(E)=0.303 E(BOND)=44.987 E(ANGL)=24.849 | | E(DIHE)=8.002 E(IMPR)=5.326 E(VDW )=19.140 E(ELEC)=47.734 | | E(HARM)=0.000 E(CDIH)=3.660 E(NCS )=0.000 E(NOE )=4.621 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 500 steps ----------------------------- | E(kin)+E(total)=-1337.793 E(kin)=5943.697 temperature=501.384 | | Etotal =-7281.490 grad(E)=35.427 E(BOND)=1940.734 E(ANGL)=1676.525 | | E(DIHE)=1397.844 E(IMPR)=142.246 E(VDW )=402.351 E(ELEC)=-12911.857 | | E(HARM)=0.000 E(CDIH)=12.567 E(NCS )=0.000 E(NOE )=58.101 | | 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 500 steps ----------------------- | E(kin)+E(total)=479.594 E(kin)=52.765 temperature=4.451 | | Etotal =479.948 grad(E)=0.766 E(BOND)=82.306 E(ANGL)=41.223 | | E(DIHE)=87.903 E(IMPR)=12.539 E(VDW )=72.207 E(ELEC)=344.999 | | E(HARM)=0.000 E(CDIH)=4.300 E(NCS )=0.000 E(NOE )=10.314 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 445559 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 447287 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 448770 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 450461 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 452180 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 550 at 2.20000 ps -------------------------------- | E(kin)+E(total)=-2044.511 E(kin)=5920.441 temperature=499.422 | | Etotal =-7964.952 grad(E)=34.546 E(BOND)=1944.627 E(ANGL)=1632.149 | | E(DIHE)=1363.441 E(IMPR)=162.506 E(VDW )=504.345 E(ELEC)=-13620.079 | | E(HARM)=0.000 E(CDIH)=7.160 E(NCS )=0.000 E(NOE )=40.899 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1975.404 E(kin)=5939.056 temperature=500.992 | | Etotal =-7914.460 grad(E)=34.541 E(BOND)=1875.125 E(ANGL)=1672.088 | | E(DIHE)=1351.371 E(IMPR)=157.754 E(VDW )=480.392 E(ELEC)=-13516.852 | | E(HARM)=0.000 E(CDIH)=12.573 E(NCS )=0.000 E(NOE )=53.088 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=28.005 E(kin)=25.253 temperature=2.130 | | Etotal =42.355 grad(E)=0.233 E(BOND)=46.546 E(ANGL)=26.136 | | E(DIHE)=4.831 E(IMPR)=6.274 E(VDW )=27.856 E(ELEC)=64.639 | | E(HARM)=0.000 E(CDIH)=4.222 E(NCS )=0.000 E(NOE )=10.991 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 550 steps ----------------------------- | E(kin)+E(total)=-1395.757 E(kin)=5943.275 temperature=501.348 | | Etotal =-7339.033 grad(E)=35.347 E(BOND)=1934.770 E(ANGL)=1676.121 | | E(DIHE)=1393.619 E(IMPR)=143.655 E(VDW )=409.445 E(ELEC)=-12966.856 | | E(HARM)=0.000 E(CDIH)=12.567 E(NCS )=0.000 E(NOE )=57.645 | | 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 550 steps ----------------------- | E(kin)+E(total)=492.718 E(kin)=50.900 temperature=4.294 | | Etotal =492.630 grad(E)=0.776 E(BOND)=81.922 E(ANGL)=40.107 | | E(DIHE)=84.883 E(IMPR)=12.899 E(VDW )=72.896 E(ELEC)=372.603 | | E(HARM)=0.000 E(CDIH)=4.293 E(NCS )=0.000 E(NOE )=10.477 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 453555 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 455265 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 456651 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 457961 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 600 at 2.40000 ps -------------------------------- | E(kin)+E(total)=-2098.727 E(kin)=5934.870 temperature=500.639 | | Etotal =-8033.597 grad(E)=34.176 E(BOND)=1871.334 E(ANGL)=1618.350 | | E(DIHE)=1338.283 E(IMPR)=148.233 E(VDW )=464.661 E(ELEC)=-13542.395 | | E(HARM)=0.000 E(CDIH)=12.152 E(NCS )=0.000 E(NOE )=55.786 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2099.532 E(kin)=5933.792 temperature=500.548 | | Etotal =-8033.323 grad(E)=34.331 E(BOND)=1859.729 E(ANGL)=1644.347 | | E(DIHE)=1347.876 E(IMPR)=157.449 E(VDW )=492.920 E(ELEC)=-13596.709 | | E(HARM)=0.000 E(CDIH)=12.070 E(NCS )=0.000 E(NOE )=48.994 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=27.494 E(kin)=30.132 temperature=2.542 | | Etotal =33.371 grad(E)=0.192 E(BOND)=43.485 E(ANGL)=31.092 | | E(DIHE)=6.979 E(IMPR)=7.988 E(VDW )=11.476 E(ELEC)=52.592 | | E(HARM)=0.000 E(CDIH)=2.943 E(NCS )=0.000 E(NOE )=5.367 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 600 steps ----------------------------- | E(kin)+E(total)=-1454.405 E(kin)=5942.485 temperature=501.281 | | Etotal =-7396.890 grad(E)=35.262 E(BOND)=1928.516 E(ANGL)=1673.474 | | E(DIHE)=1389.807 E(IMPR)=144.805 E(VDW )=416.401 E(ELEC)=-13019.344 | | E(HARM)=0.000 E(CDIH)=12.526 E(NCS )=0.000 E(NOE )=56.924 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 600 steps ----------------------- | E(kin)+E(total)=510.332 E(kin)=49.573 temperature=4.182 | | Etotal =509.290 grad(E)=0.796 E(BOND)=82.096 E(ANGL)=40.400 | | E(DIHE)=82.271 E(IMPR)=13.129 E(VDW )=73.581 E(ELEC)=397.239 | | E(HARM)=0.000 E(CDIH)=4.200 E(NCS )=0.000 E(NOE )=10.427 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 459388 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 460729 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 462337 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 463744 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 465358 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 650 at 2.60000 ps -------------------------------- | E(kin)+E(total)=-2127.505 E(kin)=5941.688 temperature=501.214 | | Etotal =-8069.193 grad(E)=34.399 E(BOND)=1842.255 E(ANGL)=1611.867 | | E(DIHE)=1313.635 E(IMPR)=154.518 E(VDW )=336.044 E(ELEC)=-13383.467 | | E(HARM)=0.000 E(CDIH)=7.120 E(NCS )=0.000 E(NOE )=48.835 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2100.737 E(kin)=5931.473 temperature=500.353 | | Etotal =-8032.210 grad(E)=34.426 E(BOND)=1862.948 E(ANGL)=1631.751 | | E(DIHE)=1340.166 E(IMPR)=150.509 E(VDW )=428.276 E(ELEC)=-13513.345 | | E(HARM)=0.000 E(CDIH)=12.511 E(NCS )=0.000 E(NOE )=54.974 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=18.182 E(kin)=36.404 temperature=3.071 | | Etotal =40.973 grad(E)=0.340 E(BOND)=47.416 E(ANGL)=33.796 | | E(DIHE)=14.519 E(IMPR)=4.633 E(VDW )=73.393 E(ELEC)=63.172 | | E(HARM)=0.000 E(CDIH)=3.203 E(NCS )=0.000 E(NOE )=3.277 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 650 steps ----------------------------- | E(kin)+E(total)=-1504.123 E(kin)=5941.638 temperature=501.210 | | Etotal =-7445.761 grad(E)=35.198 E(BOND)=1923.472 E(ANGL)=1670.264 | | E(DIHE)=1385.989 E(IMPR)=145.244 E(VDW )=417.315 E(ELEC)=-13057.344 | | E(HARM)=0.000 E(CDIH)=12.525 E(NCS )=0.000 E(NOE )=56.774 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 650 steps ----------------------- | E(kin)+E(total)=519.704 E(kin)=48.775 temperature=4.114 | | Etotal =517.893 grad(E)=0.803 E(BOND)=81.850 E(ANGL)=41.450 | | E(DIHE)=80.244 E(IMPR)=12.770 E(VDW )=73.635 E(ELEC)=404.098 | | E(HARM)=0.000 E(CDIH)=4.132 E(NCS )=0.000 E(NOE )=10.073 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 466713 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 468155 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 469289 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 470588 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 700 at 2.80000 ps -------------------------------- | E(kin)+E(total)=-2161.955 E(kin)=5876.188 temperature=495.689 | | Etotal =-8038.143 grad(E)=34.711 E(BOND)=1854.571 E(ANGL)=1689.961 | | E(DIHE)=1332.901 E(IMPR)=148.702 E(VDW )=451.230 E(ELEC)=-13584.735 | | E(HARM)=0.000 E(CDIH)=9.495 E(NCS )=0.000 E(NOE )=59.733 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2207.112 E(kin)=5930.812 temperature=500.297 | | Etotal =-8137.924 grad(E)=34.261 E(BOND)=1843.921 E(ANGL)=1659.162 | | E(DIHE)=1312.973 E(IMPR)=151.695 E(VDW )=415.827 E(ELEC)=-13576.214 | | E(HARM)=0.000 E(CDIH)=9.555 E(NCS )=0.000 E(NOE )=45.157 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=43.954 E(kin)=49.261 temperature=4.155 | | Etotal =59.325 grad(E)=0.351 E(BOND)=41.831 E(ANGL)=31.822 | | E(DIHE)=10.824 E(IMPR)=1.799 E(VDW )=53.748 E(ELEC)=80.527 | | E(HARM)=0.000 E(CDIH)=3.970 E(NCS )=0.000 E(NOE )=7.890 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 700 steps ----------------------------- | E(kin)+E(total)=-1554.337 E(kin)=5940.865 temperature=501.145 | | Etotal =-7495.201 grad(E)=35.131 E(BOND)=1917.790 E(ANGL)=1669.471 | | E(DIHE)=1380.773 E(IMPR)=145.704 E(VDW )=417.209 E(ELEC)=-13094.406 | | E(HARM)=0.000 E(CDIH)=12.313 E(NCS )=0.000 E(NOE )=55.944 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 700 steps ----------------------- | E(kin)+E(total)=532.650 E(kin)=48.889 temperature=4.124 | | Etotal =530.173 grad(E)=0.815 E(BOND)=82.254 E(ANGL)=40.938 | | E(DIHE)=79.631 E(IMPR)=12.427 E(VDW )=72.397 E(ELEC)=412.252 | | E(HARM)=0.000 E(CDIH)=4.191 E(NCS )=0.000 E(NOE )=10.374 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 471445 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 472006 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 472886 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 473457 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 474394 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 750 at 3.00000 ps -------------------------------- | E(kin)+E(total)=-2249.895 E(kin)=5941.325 temperature=501.184 | | Etotal =-8191.220 grad(E)=33.899 E(BOND)=1804.512 E(ANGL)=1670.513 | | E(DIHE)=1342.000 E(IMPR)=134.552 E(VDW )=359.612 E(ELEC)=-13559.499 | | E(HARM)=0.000 E(CDIH)=3.400 E(NCS )=0.000 E(NOE )=53.689 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2188.579 E(kin)=5939.026 temperature=500.990 | | Etotal =-8127.605 grad(E)=34.244 E(BOND)=1842.031 E(ANGL)=1670.836 | | E(DIHE)=1339.812 E(IMPR)=142.211 E(VDW )=395.594 E(ELEC)=-13583.248 | | E(HARM)=0.000 E(CDIH)=12.459 E(NCS )=0.000 E(NOE )=52.700 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=35.786 E(kin)=46.123 temperature=3.891 | | Etotal =56.618 grad(E)=0.204 E(BOND)=43.487 E(ANGL)=27.927 | | E(DIHE)=12.666 E(IMPR)=6.405 E(VDW )=47.899 E(ELEC)=53.387 | | E(HARM)=0.000 E(CDIH)=4.727 E(NCS )=0.000 E(NOE )=6.749 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 750 steps ----------------------------- | E(kin)+E(total)=-1596.619 E(kin)=5940.742 temperature=501.134 | | Etotal =-7537.362 grad(E)=35.072 E(BOND)=1912.740 E(ANGL)=1669.562 | | E(DIHE)=1378.043 E(IMPR)=145.472 E(VDW )=415.768 E(ELEC)=-13126.996 | | E(HARM)=0.000 E(CDIH)=12.322 E(NCS )=0.000 E(NOE )=55.728 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 750 steps ----------------------- | E(kin)+E(total)=538.439 E(kin)=48.712 temperature=4.109 | | Etotal =536.137 grad(E)=0.820 E(BOND)=82.449 E(ANGL)=40.203 | | E(DIHE)=77.676 E(IMPR)=12.150 E(VDW )=71.231 E(ELEC)=416.750 | | E(HARM)=0.000 E(CDIH)=4.229 E(NCS )=0.000 E(NOE )=10.204 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 475299 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 475888 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 476549 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 476940 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 477418 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 800 at 3.20000 ps -------------------------------- | E(kin)+E(total)=-2320.415 E(kin)=5956.968 temperature=502.503 | | Etotal =-8277.383 grad(E)=33.991 E(BOND)=1753.636 E(ANGL)=1631.330 | | E(DIHE)=1345.938 E(IMPR)=134.863 E(VDW )=362.950 E(ELEC)=-13566.361 | | E(HARM)=0.000 E(CDIH)=16.302 E(NCS )=0.000 E(NOE )=43.961 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2251.193 E(kin)=5936.568 temperature=500.782 | | Etotal =-8187.761 grad(E)=34.156 E(BOND)=1836.339 E(ANGL)=1668.485 | | E(DIHE)=1350.366 E(IMPR)=139.160 E(VDW )=394.467 E(ELEC)=-13639.964 | | E(HARM)=0.000 E(CDIH)=12.337 E(NCS )=0.000 E(NOE )=51.049 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=53.941 E(kin)=47.168 temperature=3.979 | | Etotal =73.137 grad(E)=0.249 E(BOND)=43.861 E(ANGL)=32.493 | | E(DIHE)=8.377 E(IMPR)=4.393 E(VDW )=27.993 E(ELEC)=51.355 | | E(HARM)=0.000 E(CDIH)=4.156 E(NCS )=0.000 E(NOE )=5.072 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 800 steps ----------------------------- | E(kin)+E(total)=-1637.530 E(kin)=5940.481 temperature=501.112 | | Etotal =-7578.012 grad(E)=35.014 E(BOND)=1907.965 E(ANGL)=1669.495 | | E(DIHE)=1376.313 E(IMPR)=145.077 E(VDW )=414.436 E(ELEC)=-13159.056 | | E(HARM)=0.000 E(CDIH)=12.323 E(NCS )=0.000 E(NOE )=55.436 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 800 steps ----------------------- | E(kin)+E(total)=545.054 E(kin)=48.627 temperature=4.102 | | Etotal =542.769 grad(E)=0.827 E(BOND)=82.675 E(ANGL)=39.766 | | E(DIHE)=75.536 E(IMPR)=11.914 E(VDW )=69.515 E(ELEC)=422.384 | | E(HARM)=0.000 E(CDIH)=4.224 E(NCS )=0.000 E(NOE )=10.026 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 478097 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 478718 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 479426 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 480106 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 480479 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 850 at 3.40000 ps -------------------------------- | E(kin)+E(total)=-2181.853 E(kin)=5931.487 temperature=500.354 | | Etotal =-8113.341 grad(E)=34.340 E(BOND)=1819.217 E(ANGL)=1676.403 | | E(DIHE)=1303.444 E(IMPR)=146.491 E(VDW )=309.587 E(ELEC)=-13432.290 | | E(HARM)=0.000 E(CDIH)=6.426 E(NCS )=0.000 E(NOE )=57.382 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-2257.546 E(kin)=5910.771 temperature=498.606 | | Etotal =-8168.317 grad(E)=34.264 E(BOND)=1844.166 E(ANGL)=1642.857 | | E(DIHE)=1321.622 E(IMPR)=138.671 E(VDW )=323.909 E(ELEC)=-13496.986 | | E(HARM)=0.000 E(CDIH)=10.749 E(NCS )=0.000 E(NOE )=46.696 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=44.123 E(kin)=48.018 temperature=4.051 | | Etotal =64.467 grad(E)=0.476 E(BOND)=49.092 E(ANGL)=41.114 | | E(DIHE)=10.890 E(IMPR)=4.153 E(VDW )=27.437 E(ELEC)=67.110 | | E(HARM)=0.000 E(CDIH)=3.780 E(NCS )=0.000 E(NOE )=8.750 | | 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 850 steps ----------------------------- | E(kin)+E(total)=-1674.002 E(kin)=5938.734 temperature=500.965 | | Etotal =-7612.735 grad(E)=34.970 E(BOND)=1904.212 E(ANGL)=1667.928 | | E(DIHE)=1373.096 E(IMPR)=144.700 E(VDW )=409.111 E(ELEC)=-13178.935 | | E(HARM)=0.000 E(CDIH)=12.231 E(NCS )=0.000 E(NOE )=54.922 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 850 steps ----------------------- | E(kin)+E(total)=548.640 E(kin)=49.092 temperature=4.141 | | Etotal =544.798 grad(E)=0.829 E(BOND)=82.463 E(ANGL)=40.336 | | E(DIHE)=74.449 E(IMPR)=11.699 E(VDW )=71.036 E(ELEC)=417.733 | | E(HARM)=0.000 E(CDIH)=4.216 E(NCS )=0.000 E(NOE )=10.165 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 480984 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 481382 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 481685 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 482153 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 900 at 3.60000 ps -------------------------------- | E(kin)+E(total)=-2126.859 E(kin)=5955.078 temperature=502.344 | | Etotal =-8081.937 grad(E)=34.092 E(BOND)=1763.436 E(ANGL)=1680.291 | | E(DIHE)=1322.719 E(IMPR)=138.612 E(VDW )=266.934 E(ELEC)=-13305.907 | | E(HARM)=0.000 E(CDIH)=12.205 E(NCS )=0.000 E(NOE )=39.773 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2154.244 E(kin)=5920.760 temperature=499.449 | | Etotal =-8075.004 grad(E)=34.439 E(BOND)=1856.902 E(ANGL)=1654.458 | | E(DIHE)=1311.135 E(IMPR)=144.103 E(VDW )=321.622 E(ELEC)=-13426.842 | | E(HARM)=0.000 E(CDIH)=10.969 E(NCS )=0.000 E(NOE )=52.649 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=27.857 E(kin)=53.609 temperature=4.522 | | Etotal =60.712 grad(E)=0.595 E(BOND)=43.137 E(ANGL)=38.164 | | E(DIHE)=5.886 E(IMPR)=3.837 E(VDW )=33.675 E(ELEC)=61.164 | | E(HARM)=0.000 E(CDIH)=3.151 E(NCS )=0.000 E(NOE )=6.198 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 900 steps ----------------------------- | E(kin)+E(total)=-1700.682 E(kin)=5937.735 temperature=500.881 | | Etotal =-7638.417 grad(E)=34.941 E(BOND)=1901.583 E(ANGL)=1667.180 | | E(DIHE)=1369.653 E(IMPR)=144.667 E(VDW )=404.251 E(ELEC)=-13192.707 | | E(HARM)=0.000 E(CDIH)=12.161 E(NCS )=0.000 E(NOE )=54.795 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 900 steps ----------------------- | E(kin)+E(total)=544.452 E(kin)=49.525 temperature=4.178 | | Etotal =540.123 grad(E)=0.827 E(BOND)=81.506 E(ANGL)=40.337 | | E(DIHE)=73.743 E(IMPR)=11.406 E(VDW )=72.321 E(ELEC)=410.169 | | E(HARM)=0.000 E(CDIH)=4.174 E(NCS )=0.000 E(NOE )=10.000 | | 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 482390 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 482645 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 482895 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 483226 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 483526 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 950 at 3.80000 ps -------------------------------- | E(kin)+E(total)=-2176.606 E(kin)=5873.590 temperature=495.470 | | Etotal =-8050.196 grad(E)=34.193 E(BOND)=1843.898 E(ANGL)=1691.491 | | E(DIHE)=1311.543 E(IMPR)=131.070 E(VDW )=217.559 E(ELEC)=-13315.527 | | E(HARM)=0.000 E(CDIH)=11.514 E(NCS )=0.000 E(NOE )=58.258 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2215.269 E(kin)=5930.761 temperature=500.292 | | Etotal =-8146.030 grad(E)=34.372 E(BOND)=1844.337 E(ANGL)=1643.576 | | E(DIHE)=1317.079 E(IMPR)=134.553 E(VDW )=241.050 E(ELEC)=-13391.135 | | E(HARM)=0.000 E(CDIH)=13.525 E(NCS )=0.000 E(NOE )=50.986 | | 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)=55.299 E(kin)=59.759 temperature=5.041 | | Etotal =75.082 grad(E)=0.437 E(BOND)=41.855 E(ANGL)=48.073 | | E(DIHE)=9.211 E(IMPR)=3.279 E(VDW )=31.703 E(ELEC)=61.833 | | E(HARM)=0.000 E(CDIH)=4.105 E(NCS )=0.000 E(NOE )=7.515 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 950 steps ----------------------------- | E(kin)+E(total)=-1727.765 E(kin)=5937.368 temperature=500.850 | | Etotal =-7665.133 grad(E)=34.911 E(BOND)=1898.570 E(ANGL)=1665.937 | | E(DIHE)=1366.886 E(IMPR)=144.135 E(VDW )=395.661 E(ELEC)=-13203.151 | | E(HARM)=0.000 E(CDIH)=12.232 E(NCS )=0.000 E(NOE )=54.595 | | 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 950 steps ----------------------- | E(kin)+E(total)=542.393 E(kin)=50.140 temperature=4.230 | | Etotal =538.074 grad(E)=0.821 E(BOND)=80.927 E(ANGL)=41.120 | | E(DIHE)=72.761 E(IMPR)=11.354 E(VDW )=79.599 E(ELEC)=401.931 | | E(HARM)=0.000 E(CDIH)=4.181 E(NCS )=0.000 E(NOE )=9.921 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 483756 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 483926 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 484238 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 484406 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1000 at 4.00000 ps -------------------------------- | E(kin)+E(total)=-2115.020 E(kin)=5928.468 temperature=500.099 | | Etotal =-8043.487 grad(E)=34.344 E(BOND)=1859.787 E(ANGL)=1685.766 | | E(DIHE)=1306.241 E(IMPR)=152.057 E(VDW )=313.880 E(ELEC)=-13420.311 | | E(HARM)=0.000 E(CDIH)=12.756 E(NCS )=0.000 E(NOE )=46.337 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2126.301 E(kin)=5921.197 temperature=499.486 | | Etotal =-8047.498 grad(E)=34.553 E(BOND)=1859.801 E(ANGL)=1674.603 | | E(DIHE)=1316.702 E(IMPR)=142.712 E(VDW )=337.029 E(ELEC)=-13439.096 | | E(HARM)=0.000 E(CDIH)=12.611 E(NCS )=0.000 E(NOE )=48.139 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=15.170 E(kin)=37.931 temperature=3.200 | | Etotal =37.963 grad(E)=0.324 E(BOND)=39.515 E(ANGL)=49.176 | | E(DIHE)=7.323 E(IMPR)=5.496 E(VDW )=44.878 E(ELEC)=32.093 | | E(HARM)=0.000 E(CDIH)=4.595 E(NCS )=0.000 E(NOE )=4.822 | | E(COUP)=0.000 E(CARB)=0.000 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)=-1747.692 E(kin)=5936.559 temperature=500.782 | | Etotal =-7684.252 grad(E)=34.893 E(BOND)=1896.632 E(ANGL)=1666.371 | | E(DIHE)=1364.377 E(IMPR)=144.064 E(VDW )=392.730 E(ELEC)=-13214.948 | | E(HARM)=0.000 E(CDIH)=12.251 E(NCS )=0.000 E(NOE )=54.272 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1000 steps ----------------------- | E(kin)+E(total)=535.758 E(kin)=49.726 temperature=4.195 | | Etotal =531.097 grad(E)=0.807 E(BOND)=79.820 E(ANGL)=41.603 | | E(DIHE)=71.776 E(IMPR)=11.139 E(VDW )=79.267 E(ELEC)=395.180 | | E(HARM)=0.000 E(CDIH)=4.204 E(NCS )=0.000 E(NOE )=9.831 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 484673 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 484918 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 484878 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 484885 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 484848 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1050 at 4.20000 ps -------------------------------- | E(kin)+E(total)=-2184.141 E(kin)=5923.796 temperature=499.705 | | Etotal =-8107.936 grad(E)=34.104 E(BOND)=1811.348 E(ANGL)=1581.512 | | E(DIHE)=1317.656 E(IMPR)=145.971 E(VDW )=285.394 E(ELEC)=-13319.878 | | E(HARM)=0.000 E(CDIH)=17.525 E(NCS )=0.000 E(NOE )=52.537 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2159.700 E(kin)=5935.690 temperature=500.708 | | Etotal =-8095.390 grad(E)=34.443 E(BOND)=1851.280 E(ANGL)=1629.465 | | E(DIHE)=1308.814 E(IMPR)=138.618 E(VDW )=335.713 E(ELEC)=-13422.168 | | E(HARM)=0.000 E(CDIH)=13.653 E(NCS )=0.000 E(NOE )=49.235 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=32.426 E(kin)=42.672 temperature=3.600 | | Etotal =48.241 grad(E)=0.343 E(BOND)=37.669 E(ANGL)=40.207 | | E(DIHE)=8.417 E(IMPR)=4.241 E(VDW )=17.459 E(ELEC)=39.644 | | E(HARM)=0.000 E(CDIH)=3.760 E(NCS )=0.000 E(NOE )=2.677 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 1050 steps ----------------------------- | E(kin)+E(total)=-1767.312 E(kin)=5936.518 temperature=500.778 | | Etotal =-7703.830 grad(E)=34.872 E(BOND)=1894.472 E(ANGL)=1664.613 | | E(DIHE)=1361.731 E(IMPR)=143.804 E(VDW )=390.015 E(ELEC)=-13224.816 | | E(HARM)=0.000 E(CDIH)=12.318 E(NCS )=0.000 E(NOE )=54.032 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1050 steps ----------------------- | E(kin)+E(total)=530.205 E(kin)=49.413 temperature=4.168 | | Etotal =525.746 grad(E)=0.797 E(BOND)=78.922 E(ANGL)=42.274 | | E(DIHE)=71.062 E(IMPR)=10.972 E(VDW )=78.396 E(ELEC)=388.269 | | E(HARM)=0.000 E(CDIH)=4.194 E(NCS )=0.000 E(NOE )=9.672 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 484937 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 484952 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 484822 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 484801 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1100 at 4.40000 ps -------------------------------- | E(kin)+E(total)=-2094.486 E(kin)=5934.680 temperature=500.623 | | Etotal =-8029.166 grad(E)=34.529 E(BOND)=1888.071 E(ANGL)=1601.756 | | E(DIHE)=1316.742 E(IMPR)=141.038 E(VDW )=264.443 E(ELEC)=-13307.990 | | E(HARM)=0.000 E(CDIH)=13.359 E(NCS )=0.000 E(NOE )=53.414 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2138.992 E(kin)=5917.487 temperature=499.173 | | Etotal =-8056.479 grad(E)=34.490 E(BOND)=1847.804 E(ANGL)=1649.445 | | E(DIHE)=1324.520 E(IMPR)=139.988 E(VDW )=220.439 E(ELEC)=-13301.001 | | E(HARM)=0.000 E(CDIH)=10.562 E(NCS )=0.000 E(NOE )=51.766 | | 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)=28.477 E(kin)=36.089 temperature=3.044 | | Etotal =44.229 grad(E)=0.240 E(BOND)=37.767 E(ANGL)=33.803 | | E(DIHE)=6.354 E(IMPR)=3.814 E(VDW )=18.349 E(ELEC)=26.339 | | E(HARM)=0.000 E(CDIH)=3.028 E(NCS )=0.000 E(NOE )=5.553 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1100 steps ----------------------------- | E(kin)+E(total)=-1784.206 E(kin)=5935.653 temperature=500.705 | | Etotal =-7719.859 grad(E)=34.854 E(BOND)=1892.351 E(ANGL)=1663.924 | | E(DIHE)=1360.040 E(IMPR)=143.631 E(VDW )=382.307 E(ELEC)=-13228.279 | | E(HARM)=0.000 E(CDIH)=12.238 E(NCS )=0.000 E(NOE )=53.929 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1100 steps ----------------------- | E(kin)+E(total)=523.803 E(kin)=49.047 temperature=4.137 | | Etotal =518.970 grad(E)=0.785 E(BOND)=78.134 E(ANGL)=42.045 | | E(DIHE)=69.873 E(IMPR)=10.780 E(VDW )=84.437 E(ELEC)=379.715 | | E(HARM)=0.000 E(CDIH)=4.164 E(NCS )=0.000 E(NOE )=9.535 | | 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 484681 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 484650 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 484494 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 484443 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 484528 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1150 at 4.60000 ps -------------------------------- | E(kin)+E(total)=-2110.799 E(kin)=5932.220 temperature=500.416 | | Etotal =-8043.019 grad(E)=34.376 E(BOND)=1861.063 E(ANGL)=1655.796 | | E(DIHE)=1291.100 E(IMPR)=133.253 E(VDW )=262.329 E(ELEC)=-13305.087 | | E(HARM)=0.000 E(CDIH)=9.775 E(NCS )=0.000 E(NOE )=48.752 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2094.343 E(kin)=5928.964 temperature=500.141 | | Etotal =-8023.307 grad(E)=34.545 E(BOND)=1862.348 E(ANGL)=1663.244 | | E(DIHE)=1299.583 E(IMPR)=142.071 E(VDW )=251.100 E(ELEC)=-13311.361 | | E(HARM)=0.000 E(CDIH)=13.594 E(NCS )=0.000 E(NOE )=56.114 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=18.818 E(kin)=37.104 temperature=3.130 | | Etotal =39.613 grad(E)=0.262 E(BOND)=41.068 E(ANGL)=37.856 | | E(DIHE)=9.844 E(IMPR)=4.537 E(VDW )=14.126 E(ELEC)=23.808 | | E(HARM)=0.000 E(CDIH)=3.813 E(NCS )=0.000 E(NOE )=5.214 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1150 steps ----------------------------- | E(kin)+E(total)=-1797.690 E(kin)=5935.362 temperature=500.681 | | Etotal =-7733.053 grad(E)=34.841 E(BOND)=1891.047 E(ANGL)=1663.894 | | E(DIHE)=1357.411 E(IMPR)=143.563 E(VDW )=376.602 E(ELEC)=-13231.891 | | E(HARM)=0.000 E(CDIH)=12.297 E(NCS )=0.000 E(NOE )=54.024 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1150 steps ----------------------- | E(kin)+E(total)=516.194 E(kin)=48.608 temperature=4.100 | | Etotal =511.388 grad(E)=0.772 E(BOND)=77.138 E(ANGL)=41.872 | | E(DIHE)=69.470 E(IMPR)=10.590 E(VDW )=86.857 E(ELEC)=371.788 | | E(HARM)=0.000 E(CDIH)=4.159 E(NCS )=0.000 E(NOE )=9.399 | | E(COUP)=0.000 E(CARB)=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 484186 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 484138 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 484060 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1200 at 4.80000 ps -------------------------------- | E(kin)+E(total)=-2098.115 E(kin)=5968.540 temperature=503.479 | | Etotal =-8066.655 grad(E)=34.441 E(BOND)=1896.287 E(ANGL)=1621.705 | | E(DIHE)=1315.619 E(IMPR)=139.309 E(VDW )=228.995 E(ELEC)=-13330.943 | | E(HARM)=0.000 E(CDIH)=15.606 E(NCS )=0.000 E(NOE )=46.765 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2078.415 E(kin)=5927.389 temperature=500.008 | | Etotal =-8005.804 grad(E)=34.543 E(BOND)=1863.449 E(ANGL)=1659.681 | | E(DIHE)=1302.069 E(IMPR)=134.152 E(VDW )=254.745 E(ELEC)=-13285.867 | | E(HARM)=0.000 E(CDIH)=12.217 E(NCS )=0.000 E(NOE )=53.750 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=19.158 E(kin)=40.720 temperature=3.435 | | Etotal =41.508 grad(E)=0.210 E(BOND)=33.164 E(ANGL)=25.007 | | E(DIHE)=8.316 E(IMPR)=4.109 E(VDW )=21.064 E(ELEC)=32.589 | | E(HARM)=0.000 E(CDIH)=5.300 E(NCS )=0.000 E(NOE )=9.688 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1200 steps ----------------------------- | E(kin)+E(total)=-1809.387 E(kin)=5935.030 temperature=500.653 | | Etotal =-7744.417 grad(E)=34.828 E(BOND)=1889.897 E(ANGL)=1663.719 | | E(DIHE)=1355.105 E(IMPR)=143.171 E(VDW )=371.525 E(ELEC)=-13234.140 | | E(HARM)=0.000 E(CDIH)=12.294 E(NCS )=0.000 E(NOE )=54.013 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1200 steps ----------------------- | E(kin)+E(total)=508.445 E(kin)=48.331 temperature=4.077 | | Etotal =503.650 grad(E)=0.759 E(BOND)=76.017 E(ANGL)=41.316 | | E(DIHE)=68.922 E(IMPR)=10.569 E(VDW )=88.551 E(ELEC)=364.181 | | E(HARM)=0.000 E(CDIH)=4.213 E(NCS )=0.000 E(NOE )=9.411 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 484193 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 483967 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 483929 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 483946 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 483898 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1250 at 5.00000 ps -------------------------------- | E(kin)+E(total)=-2123.081 E(kin)=5924.565 temperature=499.770 | | Etotal =-8047.646 grad(E)=34.580 E(BOND)=1887.706 E(ANGL)=1679.865 | | E(DIHE)=1263.626 E(IMPR)=134.054 E(VDW )=281.226 E(ELEC)=-13373.967 | | E(HARM)=0.000 E(CDIH)=9.350 E(NCS )=0.000 E(NOE )=70.494 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2103.790 E(kin)=5928.752 temperature=500.123 | | Etotal =-8032.543 grad(E)=34.551 E(BOND)=1859.364 E(ANGL)=1666.833 | | E(DIHE)=1284.180 E(IMPR)=139.879 E(VDW )=260.736 E(ELEC)=-13308.915 | | E(HARM)=0.000 E(CDIH)=11.414 E(NCS )=0.000 E(NOE )=53.967 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=22.813 E(kin)=44.914 temperature=3.789 | | Etotal =47.776 grad(E)=0.314 E(BOND)=44.147 E(ANGL)=30.628 | | E(DIHE)=14.080 E(IMPR)=5.479 E(VDW )=31.352 E(ELEC)=42.999 | | E(HARM)=0.000 E(CDIH)=5.556 E(NCS )=0.000 E(NOE )=7.228 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1250 steps ----------------------------- | E(kin)+E(total)=-1821.163 E(kin)=5934.779 temperature=500.631 | | Etotal =-7755.942 grad(E)=34.817 E(BOND)=1888.675 E(ANGL)=1663.843 | | E(DIHE)=1352.268 E(IMPR)=143.039 E(VDW )=367.093 E(ELEC)=-13237.131 | | E(HARM)=0.000 E(CDIH)=12.259 E(NCS )=0.000 E(NOE )=54.011 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1250 steps ----------------------- | E(kin)+E(total)=501.522 E(kin)=48.215 temperature=4.067 | | Etotal =496.785 grad(E)=0.748 E(BOND)=75.241 E(ANGL)=40.946 | | E(DIHE)=69.002 E(IMPR)=10.433 E(VDW )=89.656 E(ELEC)=357.227 | | E(HARM)=0.000 E(CDIH)=4.278 E(NCS )=0.000 E(NOE )=9.334 | | 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 483995 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 483782 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 483713 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 483810 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1300 at 5.20000 ps -------------------------------- | E(kin)+E(total)=-2015.412 E(kin)=5894.175 temperature=497.206 | | Etotal =-7909.587 grad(E)=34.846 E(BOND)=1868.369 E(ANGL)=1692.433 | | E(DIHE)=1310.284 E(IMPR)=136.420 E(VDW )=206.809 E(ELEC)=-13193.657 | | E(HARM)=0.000 E(CDIH)=6.222 E(NCS )=0.000 E(NOE )=63.532 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2078.980 E(kin)=5914.077 temperature=498.885 | | Etotal =-7993.057 grad(E)=34.558 E(BOND)=1852.651 E(ANGL)=1650.710 | | E(DIHE)=1303.972 E(IMPR)=135.826 E(VDW )=240.131 E(ELEC)=-13247.643 | | E(HARM)=0.000 E(CDIH)=10.776 E(NCS )=0.000 E(NOE )=60.520 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=49.133 E(kin)=43.142 temperature=3.639 | | Etotal =65.569 grad(E)=0.277 E(BOND)=29.957 E(ANGL)=31.300 | | E(DIHE)=15.957 E(IMPR)=9.812 E(VDW )=13.347 E(ELEC)=53.286 | | E(HARM)=0.000 E(CDIH)=3.674 E(NCS )=0.000 E(NOE )=9.157 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1300 steps ----------------------------- | E(kin)+E(total)=-1831.079 E(kin)=5933.983 temperature=500.564 | | Etotal =-7765.062 grad(E)=34.807 E(BOND)=1887.290 E(ANGL)=1663.338 | | E(DIHE)=1350.411 E(IMPR)=142.762 E(VDW )=362.210 E(ELEC)=-13237.535 | | E(HARM)=0.000 E(CDIH)=12.202 E(NCS )=0.000 E(NOE )=54.261 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1300 steps ----------------------- | E(kin)+E(total)=494.370 E(kin)=48.195 temperature=4.065 | | Etotal =489.437 grad(E)=0.738 E(BOND)=74.337 E(ANGL)=40.696 | | E(DIHE)=68.368 E(IMPR)=10.502 E(VDW )=91.280 E(ELEC)=350.452 | | E(HARM)=0.000 E(CDIH)=4.266 E(NCS )=0.000 E(NOE )=9.411 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 483713 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 483593 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 483327 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 483070 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1350 at 5.40000 ps -------------------------------- | E(kin)+E(total)=-2073.005 E(kin)=5931.295 temperature=500.338 | | Etotal =-8004.300 grad(E)=34.570 E(BOND)=1858.636 E(ANGL)=1655.429 | | E(DIHE)=1284.573 E(IMPR)=131.592 E(VDW )=269.554 E(ELEC)=-13256.981 | | E(HARM)=0.000 E(CDIH)=6.223 E(NCS )=0.000 E(NOE )=46.674 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2048.220 E(kin)=5934.497 temperature=500.608 | | Etotal =-7982.717 grad(E)=34.684 E(BOND)=1864.992 E(ANGL)=1640.703 | | E(DIHE)=1284.864 E(IMPR)=135.685 E(VDW )=228.704 E(ELEC)=-13193.779 | | E(HARM)=0.000 E(CDIH)=10.034 E(NCS )=0.000 E(NOE )=46.081 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=28.773 E(kin)=35.777 temperature=3.018 | | Etotal =42.147 grad(E)=0.234 E(BOND)=34.064 E(ANGL)=25.307 | | E(DIHE)=9.224 E(IMPR)=8.017 E(VDW )=40.116 E(ELEC)=49.512 | | E(HARM)=0.000 E(CDIH)=5.032 E(NCS )=0.000 E(NOE )=4.957 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1350 steps ----------------------------- | E(kin)+E(total)=-1839.122 E(kin)=5934.002 temperature=500.566 | | Etotal =-7773.123 grad(E)=34.803 E(BOND)=1886.464 E(ANGL)=1662.500 | | E(DIHE)=1347.983 E(IMPR)=142.500 E(VDW )=357.265 E(ELEC)=-13235.915 | | E(HARM)=0.000 E(CDIH)=12.121 E(NCS )=0.000 E(NOE )=53.958 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1350 steps ----------------------- | E(kin)+E(total)=486.890 E(kin)=47.792 temperature=4.032 | | Etotal =482.111 grad(E)=0.726 E(BOND)=73.362 E(ANGL)=40.458 | | E(DIHE)=68.246 E(IMPR)=10.506 E(VDW )=93.374 E(ELEC)=344.132 | | E(HARM)=0.000 E(CDIH)=4.316 E(NCS )=0.000 E(NOE )=9.412 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 482892 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 482664 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 482364 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 482282 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 481938 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1400 at 5.60000 ps -------------------------------- | E(kin)+E(total)=-2074.624 E(kin)=5930.126 temperature=500.239 | | Etotal =-8004.750 grad(E)=34.408 E(BOND)=1871.742 E(ANGL)=1646.943 | | E(DIHE)=1301.505 E(IMPR)=126.966 E(VDW )=173.252 E(ELEC)=-13191.225 | | E(HARM)=0.000 E(CDIH)=15.467 E(NCS )=0.000 E(NOE )=50.600 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2071.453 E(kin)=5927.577 temperature=500.024 | | Etotal =-7999.030 grad(E)=34.641 E(BOND)=1861.038 E(ANGL)=1634.366 | | E(DIHE)=1304.015 E(IMPR)=135.419 E(VDW )=204.681 E(ELEC)=-13196.986 | | E(HARM)=0.000 E(CDIH)=9.438 E(NCS )=0.000 E(NOE )=48.999 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=19.682 E(kin)=37.374 temperature=3.153 | | Etotal =40.123 grad(E)=0.268 E(BOND)=35.373 E(ANGL)=38.052 | | E(DIHE)=8.557 E(IMPR)=4.695 E(VDW )=19.968 E(ELEC)=38.628 | | E(HARM)=0.000 E(CDIH)=3.193 E(NCS )=0.000 E(NOE )=5.545 | | 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 1400 steps ----------------------------- | E(kin)+E(total)=-1847.419 E(kin)=5933.772 temperature=500.546 | | Etotal =-7781.191 grad(E)=34.797 E(BOND)=1885.556 E(ANGL)=1661.495 | | E(DIHE)=1346.413 E(IMPR)=142.247 E(VDW )=351.816 E(ELEC)=-13234.524 | | E(HARM)=0.000 E(CDIH)=12.026 E(NCS )=0.000 E(NOE )=53.781 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1400 steps ----------------------- | E(kin)+E(total)=480.071 E(kin)=47.475 temperature=4.005 | | Etotal =475.337 grad(E)=0.715 E(BOND)=72.503 E(ANGL)=40.710 | | E(DIHE)=67.530 E(IMPR)=10.438 E(VDW )=96.039 E(ELEC)=338.087 | | E(HARM)=0.000 E(CDIH)=4.310 E(NCS )=0.000 E(NOE )=9.347 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 481753 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 481537 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 481364 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 481145 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1450 at 5.80000 ps -------------------------------- | E(kin)+E(total)=-2043.285 E(kin)=5929.417 temperature=500.179 | | Etotal =-7972.702 grad(E)=34.936 E(BOND)=1901.964 E(ANGL)=1603.931 | | E(DIHE)=1278.805 E(IMPR)=124.569 E(VDW )=197.524 E(ELEC)=-13155.684 | | E(HARM)=0.000 E(CDIH)=11.613 E(NCS )=0.000 E(NOE )=64.576 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2076.846 E(kin)=5924.478 temperature=499.762 | | Etotal =-8001.324 grad(E)=34.702 E(BOND)=1867.471 E(ANGL)=1646.169 | | E(DIHE)=1302.987 E(IMPR)=122.968 E(VDW )=210.720 E(ELEC)=-13220.217 | | E(HARM)=0.000 E(CDIH)=11.435 E(NCS )=0.000 E(NOE )=57.143 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=26.293 E(kin)=36.378 temperature=3.069 | | Etotal =44.465 grad(E)=0.293 E(BOND)=26.673 E(ANGL)=31.856 | | E(DIHE)=12.829 E(IMPR)=4.103 E(VDW )=43.999 E(ELEC)=49.694 | | E(HARM)=0.000 E(CDIH)=3.725 E(NCS )=0.000 E(NOE )=4.789 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1450 steps ----------------------------- | E(kin)+E(total)=-1855.330 E(kin)=5933.452 temperature=500.519 | | Etotal =-7788.782 grad(E)=34.794 E(BOND)=1884.932 E(ANGL)=1660.966 | | E(DIHE)=1344.915 E(IMPR)=141.582 E(VDW )=346.950 E(ELEC)=-13234.031 | | E(HARM)=0.000 E(CDIH)=12.005 E(NCS )=0.000 E(NOE )=53.897 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1450 steps ----------------------- | E(kin)+E(total)=473.600 E(kin)=47.166 temperature=3.979 | | Etotal =468.866 grad(E)=0.705 E(BOND)=71.490 E(ANGL)=40.534 | | E(DIHE)=66.870 E(IMPR)=10.870 E(VDW )=98.158 E(ELEC)=332.345 | | E(HARM)=0.000 E(CDIH)=4.293 E(NCS )=0.000 E(NOE )=9.247 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 481035 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 480888 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 480494 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 480420 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1500 at 6.00000 ps -------------------------------- | E(kin)+E(total)=-2044.670 E(kin)=5932.328 temperature=500.425 | | Etotal =-7976.998 grad(E)=35.002 E(BOND)=1903.776 E(ANGL)=1618.645 | | E(DIHE)=1299.650 E(IMPR)=123.078 E(VDW )=295.445 E(ELEC)=-13284.671 | | E(HARM)=0.000 E(CDIH)=17.046 E(NCS )=0.000 E(NOE )=50.033 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2012.177 E(kin)=5928.238 temperature=500.080 | | Etotal =-7940.414 grad(E)=34.824 E(BOND)=1876.389 E(ANGL)=1650.005 | | E(DIHE)=1293.609 E(IMPR)=122.113 E(VDW )=242.974 E(ELEC)=-13190.229 | | E(HARM)=0.000 E(CDIH)=10.296 E(NCS )=0.000 E(NOE )=54.427 | | 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 50 steps ----------------------- | E(kin)+E(total)=35.572 E(kin)=40.757 temperature=3.438 | | Etotal =51.064 grad(E)=0.208 E(BOND)=24.217 E(ANGL)=30.267 | | E(DIHE)=10.455 E(IMPR)=5.123 E(VDW )=39.466 E(ELEC)=88.671 | | E(HARM)=0.000 E(CDIH)=2.514 E(NCS )=0.000 E(NOE )=4.006 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1500 steps ----------------------------- | E(kin)+E(total)=-1860.559 E(kin)=5933.278 temperature=500.505 | | Etotal =-7793.837 grad(E)=34.795 E(BOND)=1884.648 E(ANGL)=1660.601 | | E(DIHE)=1343.205 E(IMPR)=140.933 E(VDW )=343.485 E(ELEC)=-13232.571 | | E(HARM)=0.000 E(CDIH)=11.948 E(NCS )=0.000 E(NOE )=53.915 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1500 steps ----------------------- | E(kin)+E(total)=466.536 E(kin)=46.976 temperature=3.963 | | Etotal =461.883 grad(E)=0.694 E(BOND)=70.444 E(ANGL)=40.282 | | E(DIHE)=66.415 E(IMPR)=11.283 E(VDW )=98.560 E(ELEC)=327.254 | | E(HARM)=0.000 E(CDIH)=4.256 E(NCS )=0.000 E(NOE )=9.122 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 480302 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 480281 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 479981 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 479738 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 479438 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1550 at 6.20000 ps -------------------------------- | E(kin)+E(total)=-2018.905 E(kin)=5952.305 temperature=502.110 | | Etotal =-7971.210 grad(E)=34.808 E(BOND)=1870.854 E(ANGL)=1637.277 | | E(DIHE)=1296.993 E(IMPR)=134.950 E(VDW )=183.340 E(ELEC)=-13156.094 | | E(HARM)=0.000 E(CDIH)=7.658 E(NCS )=0.000 E(NOE )=53.812 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2028.605 E(kin)=5924.114 temperature=499.732 | | Etotal =-7952.719 grad(E)=34.808 E(BOND)=1885.567 E(ANGL)=1642.954 | | E(DIHE)=1305.433 E(IMPR)=127.101 E(VDW )=244.054 E(ELEC)=-13218.543 | | E(HARM)=0.000 E(CDIH)=10.264 E(NCS )=0.000 E(NOE )=50.451 | | 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)=15.177 E(kin)=27.289 temperature=2.302 | | Etotal =28.459 grad(E)=0.220 E(BOND)=22.880 E(ANGL)=28.472 | | E(DIHE)=5.381 E(IMPR)=7.058 E(VDW )=24.328 E(ELEC)=29.170 | | E(HARM)=0.000 E(CDIH)=3.594 E(NCS )=0.000 E(NOE )=6.427 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1550 steps ----------------------------- | E(kin)+E(total)=-1865.980 E(kin)=5932.982 temperature=500.480 | | Etotal =-7798.962 grad(E)=34.795 E(BOND)=1884.677 E(ANGL)=1660.032 | | E(DIHE)=1341.987 E(IMPR)=140.487 E(VDW )=340.277 E(ELEC)=-13232.118 | | E(HARM)=0.000 E(CDIH)=11.894 E(NCS )=0.000 E(NOE )=53.803 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1550 steps ----------------------- | E(kin)+E(total)=459.917 E(kin)=46.499 temperature=3.922 | | Etotal =455.267 grad(E)=0.684 E(BOND)=69.421 E(ANGL)=40.077 | | E(DIHE)=65.682 E(IMPR)=11.436 E(VDW )=98.633 E(ELEC)=321.985 | | E(HARM)=0.000 E(CDIH)=4.247 E(NCS )=0.000 E(NOE )=9.068 | | 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 479419 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 479211 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 479063 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 478793 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1600 at 6.40000 ps -------------------------------- | E(kin)+E(total)=-2002.362 E(kin)=5925.211 temperature=499.824 | | Etotal =-7927.572 grad(E)=34.930 E(BOND)=1875.071 E(ANGL)=1654.977 | | E(DIHE)=1291.807 E(IMPR)=138.384 E(VDW )=266.335 E(ELEC)=-13225.555 | | E(HARM)=0.000 E(CDIH)=17.266 E(NCS )=0.000 E(NOE )=54.144 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1967.055 E(kin)=5925.045 temperature=499.810 | | Etotal =-7892.100 grad(E)=34.895 E(BOND)=1889.276 E(ANGL)=1669.314 | | E(DIHE)=1290.980 E(IMPR)=136.523 E(VDW )=232.216 E(ELEC)=-13171.000 | | E(HARM)=0.000 E(CDIH)=12.231 E(NCS )=0.000 E(NOE )=48.360 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=42.179 E(kin)=44.297 temperature=3.737 | | Etotal =55.568 grad(E)=0.255 E(BOND)=26.203 E(ANGL)=32.749 | | E(DIHE)=10.661 E(IMPR)=3.278 E(VDW )=39.166 E(ELEC)=50.886 | | E(HARM)=0.000 E(CDIH)=5.046 E(NCS )=0.000 E(NOE )=6.217 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1600 steps ----------------------------- | E(kin)+E(total)=-1869.138 E(kin)=5932.734 temperature=500.459 | | Etotal =-7801.872 grad(E)=34.798 E(BOND)=1884.821 E(ANGL)=1660.322 | | E(DIHE)=1340.393 E(IMPR)=140.363 E(VDW )=336.900 E(ELEC)=-13230.208 | | E(HARM)=0.000 E(CDIH)=11.904 E(NCS )=0.000 E(NOE )=53.633 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1600 steps ----------------------- | E(kin)+E(total)=453.076 E(kin)=46.453 temperature=3.919 | | Etotal =448.497 grad(E)=0.675 E(BOND)=68.489 E(ANGL)=39.901 | | E(DIHE)=65.281 E(IMPR)=11.291 E(VDW )=99.125 E(ELEC)=317.220 | | E(HARM)=0.000 E(CDIH)=4.275 E(NCS )=0.000 E(NOE )=9.042 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 478839 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 478633 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 478395 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 478249 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1650 at 6.60000 ps -------------------------------- | E(kin)+E(total)=-2080.161 E(kin)=5909.919 temperature=498.534 | | Etotal =-7990.079 grad(E)=34.986 E(BOND)=1911.998 E(ANGL)=1694.699 | | E(DIHE)=1272.096 E(IMPR)=137.513 E(VDW )=153.348 E(ELEC)=-13229.030 | | E(HARM)=0.000 E(CDIH)=18.534 E(NCS )=0.000 E(NOE )=50.762 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2044.547 E(kin)=5936.062 temperature=500.740 | | Etotal =-7980.609 grad(E)=34.867 E(BOND)=1879.330 E(ANGL)=1672.247 | | E(DIHE)=1278.392 E(IMPR)=137.166 E(VDW )=185.313 E(ELEC)=-13202.748 | | E(HARM)=0.000 E(CDIH)=12.095 E(NCS )=0.000 E(NOE )=57.596 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=33.012 E(kin)=40.721 temperature=3.435 | | Etotal =50.214 grad(E)=0.354 E(BOND)=29.376 E(ANGL)=34.693 | | E(DIHE)=6.525 E(IMPR)=3.630 E(VDW )=37.947 E(ELEC)=23.797 | | E(HARM)=0.000 E(CDIH)=3.621 E(NCS )=0.000 E(NOE )=8.166 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1650 steps ----------------------------- | E(kin)+E(total)=-1874.454 E(kin)=5932.835 temperature=500.467 | | Etotal =-7807.289 grad(E)=34.800 E(BOND)=1884.654 E(ANGL)=1660.683 | | E(DIHE)=1338.514 E(IMPR)=140.266 E(VDW )=332.307 E(ELEC)=-13229.376 | | E(HARM)=0.000 E(CDIH)=11.910 E(NCS )=0.000 E(NOE )=53.753 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1650 steps ----------------------- | E(kin)+E(total)=447.208 E(kin)=46.293 temperature=3.905 | | Etotal =442.797 grad(E)=0.667 E(BOND)=67.643 E(ANGL)=39.806 | | E(DIHE)=65.167 E(IMPR)=11.150 E(VDW )=101.227 E(ELEC)=312.440 | | E(HARM)=0.000 E(CDIH)=4.256 E(NCS )=0.000 E(NOE )=9.043 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 478249 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 478236 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 478352 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 478449 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 478449 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1700 at 6.80000 ps -------------------------------- | E(kin)+E(total)=-2124.164 E(kin)=5919.519 temperature=499.344 | | Etotal =-8043.683 grad(E)=34.873 E(BOND)=1936.466 E(ANGL)=1664.729 | | E(DIHE)=1292.762 E(IMPR)=142.144 E(VDW )=279.101 E(ELEC)=-13403.077 | | E(HARM)=0.000 E(CDIH)=5.925 E(NCS )=0.000 E(NOE )=38.267 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2115.407 E(kin)=5933.406 temperature=500.516 | | Etotal =-8048.813 grad(E)=34.826 E(BOND)=1876.693 E(ANGL)=1671.244 | | E(DIHE)=1297.345 E(IMPR)=144.282 E(VDW )=212.596 E(ELEC)=-13306.759 | | E(HARM)=0.000 E(CDIH)=12.209 E(NCS )=0.000 E(NOE )=43.577 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=18.481 E(kin)=41.511 temperature=3.502 | | Etotal =40.307 grad(E)=0.261 E(BOND)=36.009 E(ANGL)=28.665 | | E(DIHE)=9.685 E(IMPR)=4.907 E(VDW )=46.731 E(ELEC)=57.194 | | E(HARM)=0.000 E(CDIH)=4.500 E(NCS )=0.000 E(NOE )=6.812 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1700 steps ----------------------------- | E(kin)+E(total)=-1881.540 E(kin)=5932.852 temperature=500.469 | | Etotal =-7814.392 grad(E)=34.801 E(BOND)=1884.420 E(ANGL)=1660.994 | | E(DIHE)=1337.303 E(IMPR)=140.384 E(VDW )=328.786 E(ELEC)=-13231.652 | | E(HARM)=0.000 E(CDIH)=11.919 E(NCS )=0.000 E(NOE )=53.454 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1700 steps ----------------------- | E(kin)+E(total)=442.470 E(kin)=46.159 temperature=3.894 | | Etotal =438.196 grad(E)=0.659 E(BOND)=66.940 E(ANGL)=39.563 | | E(DIHE)=64.599 E(IMPR)=11.038 E(VDW )=102.073 E(ELEC)=308.244 | | E(HARM)=0.000 E(CDIH)=4.264 E(NCS )=0.000 E(NOE )=9.148 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 478350 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 478343 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 478410 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 478512 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1750 at 7.00000 ps -------------------------------- | E(kin)+E(total)=-2256.221 E(kin)=5979.408 temperature=504.396 | | Etotal =-8235.629 grad(E)=34.031 E(BOND)=1856.985 E(ANGL)=1613.479 | | E(DIHE)=1290.683 E(IMPR)=127.578 E(VDW )=289.972 E(ELEC)=-13491.349 | | E(HARM)=0.000 E(CDIH)=6.205 E(NCS )=0.000 E(NOE )=70.818 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2209.198 E(kin)=5943.422 temperature=501.361 | | Etotal =-8152.621 grad(E)=34.612 E(BOND)=1877.534 E(ANGL)=1611.718 | | E(DIHE)=1297.433 E(IMPR)=138.673 E(VDW )=313.864 E(ELEC)=-13458.384 | | E(HARM)=0.000 E(CDIH)=11.378 E(NCS )=0.000 E(NOE )=55.163 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=32.430 E(kin)=40.282 temperature=3.398 | | Etotal =40.456 grad(E)=0.208 E(BOND)=25.689 E(ANGL)=42.316 | | E(DIHE)=4.480 E(IMPR)=5.177 E(VDW )=29.828 E(ELEC)=36.480 | | E(HARM)=0.000 E(CDIH)=3.089 E(NCS )=0.000 E(NOE )=9.357 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1750 steps ----------------------------- | E(kin)+E(total)=-1890.902 E(kin)=5933.154 temperature=500.494 | | Etotal =-7824.056 grad(E)=34.796 E(BOND)=1884.224 E(ANGL)=1659.586 | | E(DIHE)=1336.164 E(IMPR)=140.335 E(VDW )=328.359 E(ELEC)=-13238.130 | | E(HARM)=0.000 E(CDIH)=11.904 E(NCS )=0.000 E(NOE )=53.502 | | 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 1750 steps ----------------------- | E(kin)+E(total)=439.541 E(kin)=46.035 temperature=3.883 | | Etotal =435.605 grad(E)=0.651 E(BOND)=66.130 E(ANGL)=40.486 | | E(DIHE)=64.019 E(IMPR)=10.918 E(VDW )=100.761 E(ELEC)=306.210 | | E(HARM)=0.000 E(CDIH)=4.236 E(NCS )=0.000 E(NOE )=9.158 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 478634 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 478480 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 478638 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 478529 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 478336 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1800 at 7.20000 ps -------------------------------- | E(kin)+E(total)=-2240.471 E(kin)=6003.460 temperature=506.425 | | Etotal =-8243.930 grad(E)=34.389 E(BOND)=1834.986 E(ANGL)=1621.512 | | E(DIHE)=1292.948 E(IMPR)=131.835 E(VDW )=280.781 E(ELEC)=-13470.251 | | E(HARM)=0.000 E(CDIH)=12.832 E(NCS )=0.000 E(NOE )=51.426 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2229.014 E(kin)=5926.858 temperature=499.963 | | Etotal =-8155.873 grad(E)=34.647 E(BOND)=1874.695 E(ANGL)=1640.431 | | E(DIHE)=1287.826 E(IMPR)=135.581 E(VDW )=307.419 E(ELEC)=-13466.215 | | E(HARM)=0.000 E(CDIH)=9.988 E(NCS )=0.000 E(NOE )=54.403 | | 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)=28.884 E(kin)=45.078 temperature=3.803 | | Etotal =53.080 grad(E)=0.478 E(BOND)=40.001 E(ANGL)=32.797 | | E(DIHE)=4.939 E(IMPR)=5.938 E(VDW )=14.922 E(ELEC)=36.445 | | E(HARM)=0.000 E(CDIH)=2.809 E(NCS )=0.000 E(NOE )=6.912 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1800 steps ----------------------------- | E(kin)+E(total)=-1900.294 E(kin)=5932.979 temperature=500.480 | | Etotal =-7833.273 grad(E)=34.792 E(BOND)=1883.959 E(ANGL)=1659.054 | | E(DIHE)=1334.821 E(IMPR)=140.203 E(VDW )=327.778 E(ELEC)=-13244.466 | | E(HARM)=0.000 E(CDIH)=11.850 E(NCS )=0.000 E(NOE )=53.527 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1800 steps ----------------------- | E(kin)+E(total)=436.967 E(kin)=46.021 temperature=3.882 | | Etotal =433.050 grad(E)=0.648 E(BOND)=65.563 E(ANGL)=40.415 | | E(DIHE)=63.627 E(IMPR)=10.839 E(VDW )=99.443 E(ELEC)=304.306 | | E(HARM)=0.000 E(CDIH)=4.215 E(NCS )=0.000 E(NOE )=9.105 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 478308 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 478051 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 478044 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 478069 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1850 at 7.40000 ps -------------------------------- | E(kin)+E(total)=-2157.671 E(kin)=5967.461 temperature=503.388 | | Etotal =-8125.131 grad(E)=34.706 E(BOND)=1831.074 E(ANGL)=1595.866 | | E(DIHE)=1290.628 E(IMPR)=132.414 E(VDW )=212.336 E(ELEC)=-13250.703 | | E(HARM)=0.000 E(CDIH)=11.328 E(NCS )=0.000 E(NOE )=51.926 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2193.932 E(kin)=5916.745 temperature=499.110 | | Etotal =-8110.677 grad(E)=34.721 E(BOND)=1879.243 E(ANGL)=1641.556 | | E(DIHE)=1293.688 E(IMPR)=142.595 E(VDW )=220.942 E(ELEC)=-13360.831 | | E(HARM)=0.000 E(CDIH)=13.311 E(NCS )=0.000 E(NOE )=58.819 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=45.018 E(kin)=40.073 temperature=3.380 | | Etotal =56.298 grad(E)=0.345 E(BOND)=31.026 E(ANGL)=28.554 | | E(DIHE)=8.486 E(IMPR)=6.058 E(VDW )=37.155 E(ELEC)=69.856 | | E(HARM)=0.000 E(CDIH)=3.989 E(NCS )=0.000 E(NOE )=5.025 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1850 steps ----------------------------- | E(kin)+E(total)=-1908.230 E(kin)=5932.540 temperature=500.443 | | Etotal =-7840.771 grad(E)=34.790 E(BOND)=1883.831 E(ANGL)=1658.581 | | E(DIHE)=1333.710 E(IMPR)=140.268 E(VDW )=324.890 E(ELEC)=-13247.611 | | E(HARM)=0.000 E(CDIH)=11.890 E(NCS )=0.000 E(NOE )=53.671 | | 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 1850 steps ----------------------- | E(kin)+E(total)=433.707 E(kin)=45.946 temperature=3.876 | | Etotal =429.620 grad(E)=0.641 E(BOND)=64.877 E(ANGL)=40.240 | | E(DIHE)=63.130 E(IMPR)=10.745 E(VDW )=99.795 E(ELEC)=300.977 | | E(HARM)=0.000 E(CDIH)=4.215 E(NCS )=0.000 E(NOE )=9.060 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 477970 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 477757 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 477869 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 477756 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1900 at 7.60000 ps -------------------------------- | E(kin)+E(total)=-2082.374 E(kin)=5872.570 temperature=495.384 | | Etotal =-7954.944 grad(E)=35.473 E(BOND)=1861.733 E(ANGL)=1601.865 | | E(DIHE)=1325.070 E(IMPR)=137.453 E(VDW )=182.407 E(ELEC)=-13150.234 | | E(HARM)=0.000 E(CDIH)=24.789 E(NCS )=0.000 E(NOE )=61.973 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-2111.249 E(kin)=5916.779 temperature=499.113 | | Etotal =-8028.028 grad(E)=34.915 E(BOND)=1890.163 E(ANGL)=1599.256 | | E(DIHE)=1302.416 E(IMPR)=137.670 E(VDW )=225.017 E(ELEC)=-13245.859 | | E(HARM)=0.000 E(CDIH)=12.525 E(NCS )=0.000 E(NOE )=50.784 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=26.165 E(kin)=41.505 temperature=3.501 | | Etotal =47.557 grad(E)=0.453 E(BOND)=32.800 E(ANGL)=30.385 | | E(DIHE)=15.693 E(IMPR)=6.892 E(VDW )=26.537 E(ELEC)=32.043 | | E(HARM)=0.000 E(CDIH)=5.850 E(NCS )=0.000 E(NOE )=6.964 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1900 steps ----------------------------- | E(kin)+E(total)=-1913.573 E(kin)=5932.126 temperature=500.408 | | Etotal =-7845.698 grad(E)=34.793 E(BOND)=1883.998 E(ANGL)=1657.020 | | E(DIHE)=1332.886 E(IMPR)=140.199 E(VDW )=322.262 E(ELEC)=-13247.565 | | E(HARM)=0.000 E(CDIH)=11.907 E(NCS )=0.000 E(NOE )=53.595 | | 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 1900 steps ----------------------- | E(kin)+E(total)=429.215 E(kin)=45.904 temperature=3.872 | | Etotal =425.058 grad(E)=0.637 E(BOND)=64.246 E(ANGL)=41.124 | | E(DIHE)=62.547 E(IMPR)=10.670 E(VDW )=99.855 E(ELEC)=297.036 | | E(HARM)=0.000 E(CDIH)=4.268 E(NCS )=0.000 E(NOE )=9.022 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 477888 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 478100 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 478158 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 478203 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 478361 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1950 at 7.80000 ps -------------------------------- | E(kin)+E(total)=-2073.582 E(kin)=5887.344 temperature=496.630 | | Etotal =-7960.926 grad(E)=35.340 E(BOND)=1872.334 E(ANGL)=1685.295 | | E(DIHE)=1292.757 E(IMPR)=147.655 E(VDW )=183.971 E(ELEC)=-13211.384 | | E(HARM)=0.000 E(CDIH)=15.305 E(NCS )=0.000 E(NOE )=53.142 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2082.094 E(kin)=5927.876 temperature=500.049 | | Etotal =-8009.970 grad(E)=34.968 E(BOND)=1891.168 E(ANGL)=1623.606 | | E(DIHE)=1320.502 E(IMPR)=140.570 E(VDW )=249.823 E(ELEC)=-13300.549 | | E(HARM)=0.000 E(CDIH)=13.691 E(NCS )=0.000 E(NOE )=51.220 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=17.167 E(kin)=39.980 temperature=3.373 | | Etotal =44.164 grad(E)=0.430 E(BOND)=36.405 E(ANGL)=32.173 | | E(DIHE)=11.947 E(IMPR)=3.144 E(VDW )=47.492 E(ELEC)=75.754 | | E(HARM)=0.000 E(CDIH)=4.992 E(NCS )=0.000 E(NOE )=8.118 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1950 steps ----------------------------- | E(kin)+E(total)=-1917.894 E(kin)=5932.017 temperature=500.398 | | Etotal =-7849.910 grad(E)=34.797 E(BOND)=1884.182 E(ANGL)=1656.163 | | E(DIHE)=1332.569 E(IMPR)=140.209 E(VDW )=320.405 E(ELEC)=-13248.923 | | E(HARM)=0.000 E(CDIH)=11.952 E(NCS )=0.000 E(NOE )=53.534 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1950 steps ----------------------- | E(kin)+E(total)=424.522 E(kin)=45.766 temperature=3.861 | | Etotal =420.435 grad(E)=0.634 E(BOND)=63.694 E(ANGL)=41.258 | | E(DIHE)=61.800 E(IMPR)=10.544 E(VDW )=99.520 E(ELEC)=293.573 | | E(HARM)=0.000 E(CDIH)=4.297 E(NCS )=0.000 E(NOE )=9.008 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 478210 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 478408 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 478457 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 478539 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 2000 at 8.00000 ps -------------------------------- | E(kin)+E(total)=-2043.718 E(kin)=5908.949 temperature=498.452 | | Etotal =-7952.667 grad(E)=34.897 E(BOND)=1900.666 E(ANGL)=1641.894 | | E(DIHE)=1312.841 E(IMPR)=125.510 E(VDW )=218.468 E(ELEC)=-13210.394 | | E(HARM)=0.000 E(CDIH)=9.918 E(NCS )=0.000 E(NOE )=48.430 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2048.221 E(kin)=5922.564 temperature=499.601 | | Etotal =-7970.785 grad(E)=34.996 E(BOND)=1883.294 E(ANGL)=1659.170 | | E(DIHE)=1309.182 E(IMPR)=135.842 E(VDW )=175.420 E(ELEC)=-13198.978 | | E(HARM)=0.000 E(CDIH)=10.997 E(NCS )=0.000 E(NOE )=54.289 | | 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)=20.030 E(kin)=45.219 temperature=3.814 | | Etotal =50.260 grad(E)=0.530 E(BOND)=41.153 E(ANGL)=41.652 | | E(DIHE)=9.286 E(IMPR)=7.137 E(VDW )=24.514 E(ELEC)=37.616 | | E(HARM)=0.000 E(CDIH)=3.895 E(NCS )=0.000 E(NOE )=4.067 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 2000 steps ----------------------------- | E(kin)+E(total)=-1921.152 E(kin)=5931.780 temperature=500.378 | | Etotal =-7852.932 grad(E)=34.802 E(BOND)=1884.160 E(ANGL)=1656.238 | | E(DIHE)=1331.984 E(IMPR)=140.100 E(VDW )=316.780 E(ELEC)=-13247.675 | | E(HARM)=0.000 E(CDIH)=11.928 E(NCS )=0.000 E(NOE )=53.553 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 2000 steps ----------------------- | E(kin)+E(total)=419.687 E(kin)=45.777 temperature=3.862 | | Etotal =415.651 grad(E)=0.632 E(BOND)=63.229 E(ANGL)=41.271 | | E(DIHE)=61.150 E(IMPR)=10.495 E(VDW )=100.916 E(ELEC)=290.046 | | E(HARM)=0.000 E(CDIH)=4.290 E(NCS )=0.000 E(NOE )=8.919 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 23.09673 -7.96755 -2.70750 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: 3977 atoms have been selected out of 3977 SELRPN: 3977 atoms have been selected out of 3977 CONS> interaction ( resname ANI) ( resname ANI) weights * 1 end SELRPN: 0 atoms have been selected out of 3977 SELRPN: 0 atoms have been selected out of 3977 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 3977 SELRPN: 695 atoms have been selected out of 3977 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 3977 SELRPN: 695 atoms have been selected out of 3977 SELRPN: 695 atoms have been selected out of 3977 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 3977 atoms have been selected out of 3977 SELRPN: 3977 atoms have been selected out of 3977 SELRPN: 3977 atoms have been selected out of 3977 SELRPN: 3977 atoms have been selected out of 3977 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 3977 SELRPN: 7 atoms have been selected out of 3977 SELRPN: 7 atoms have been selected out of 3977 SELRPN: 7 atoms have been selected out of 3977 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 3977 SELRPN: 8 atoms have been selected out of 3977 SELRPN: 8 atoms have been selected out of 3977 SELRPN: 8 atoms have been selected out of 3977 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 3977 SELRPN: 10 atoms have been selected out of 3977 SELRPN: 10 atoms have been selected out of 3977 SELRPN: 10 atoms have been selected out of 3977 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 3977 SELRPN: 3 atoms have been selected out of 3977 SELRPN: 3 atoms have been selected out of 3977 SELRPN: 3 atoms have been selected out of 3977 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 81 atoms have been selected out of 3977 SELRPN: 90 atoms have been selected out of 3977 SELRPN: 90 atoms have been selected out of 3977 SELRPN: 81 atoms have been selected out of 3977 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 89 atoms have been selected out of 3977 SELRPN: 90 atoms have been selected out of 3977 SELRPN: 90 atoms have been selected out of 3977 SELRPN: 90 atoms have been selected out of 3977 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 87 atoms have been selected out of 3977 SELRPN: 90 atoms have been selected out of 3977 SELRPN: 90 atoms have been selected out of 3977 SELRPN: 90 atoms have been selected out of 3977 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 90 atoms have been selected out of 3977 SELRPN: 90 atoms have been selected out of 3977 SELRPN: 90 atoms have been selected out of 3977 SELRPN: 90 atoms have been selected out of 3977 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 21 atoms have been selected out of 3977 SELRPN: 90 atoms have been selected out of 3977 SELRPN: 90 atoms have been selected out of 3977 SELRPN: 90 atoms have been selected out of 3977 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 3977 atoms have been selected out of 3977 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 3977 atoms have been selected out of 3977 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 3977 atoms have been selected out of 3977 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= 11931 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 23.09673 -7.96755 -2.70750 velocity [A/ps] : -0.07862 -0.04083 -0.02833 ang. mom. [amu A/ps] : 5637.46304 -40733.78406 -67964.83085 kin. ener. [Kcal/mol] : 2.05567 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 23.09673 -7.96755 -2.70750 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 10344 exclusions, 3543 interactions(1-4) and 6801 GB exclusions NBONDS: found 478520 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)=-1090.439 E(kin)=5927.045 temperature=499.979 | | Etotal =-7017.484 grad(E)=34.389 E(BOND)=1865.450 E(ANGL)=1686.861 | | E(DIHE)=2188.069 E(IMPR)=175.714 E(VDW )=218.468 E(ELEC)=-13210.394 | | E(HARM)=0.000 E(CDIH)=9.918 E(NCS )=0.000 E(NOE )=48.430 | | 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 478283 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 478208 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 478018 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 477965 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-1242.626 E(kin)=5983.631 temperature=504.752 | | Etotal =-7226.257 grad(E)=35.172 E(BOND)=1929.833 E(ANGL)=1696.470 | | E(DIHE)=2010.391 E(IMPR)=169.261 E(VDW )=152.206 E(ELEC)=-13253.436 | | E(HARM)=0.000 E(CDIH)=9.609 E(NCS )=0.000 E(NOE )=59.408 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1135.822 E(kin)=5949.258 temperature=501.853 | | Etotal =-7085.080 grad(E)=35.697 E(BOND)=1927.464 E(ANGL)=1727.871 | | E(DIHE)=2081.587 E(IMPR)=166.226 E(VDW )=147.127 E(ELEC)=-13199.637 | | E(HARM)=0.000 E(CDIH)=9.721 E(NCS )=0.000 E(NOE )=54.561 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=66.371 E(kin)=68.551 temperature=5.783 | | Etotal =100.647 grad(E)=0.740 E(BOND)=41.174 E(ANGL)=48.877 | | E(DIHE)=43.543 E(IMPR)=6.327 E(VDW )=34.853 E(ELEC)=37.641 | | E(HARM)=0.000 E(CDIH)=2.886 E(NCS )=0.000 E(NOE )=4.839 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 477952 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 477779 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 477776 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 477884 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 477864 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-1289.621 E(kin)=5944.579 temperature=501.458 | | Etotal =-7234.200 grad(E)=34.963 E(BOND)=1820.689 E(ANGL)=1689.101 | | E(DIHE)=2035.458 E(IMPR)=168.067 E(VDW )=334.651 E(ELEC)=-13355.716 | | E(HARM)=0.000 E(CDIH)=9.664 E(NCS )=0.000 E(NOE )=63.887 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1280.568 E(kin)=5931.496 temperature=500.354 | | Etotal =-7212.065 grad(E)=35.530 E(BOND)=1912.366 E(ANGL)=1689.643 | | E(DIHE)=2036.393 E(IMPR)=169.121 E(VDW )=272.618 E(ELEC)=-13367.260 | | E(HARM)=0.000 E(CDIH)=11.814 E(NCS )=0.000 E(NOE )=63.240 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=15.141 E(kin)=46.181 temperature=3.896 | | Etotal =46.717 grad(E)=0.445 E(BOND)=40.777 E(ANGL)=39.791 | | E(DIHE)=14.155 E(IMPR)=5.563 E(VDW )=68.558 E(ELEC)=75.195 | | E(HARM)=0.000 E(CDIH)=4.377 E(NCS )=0.000 E(NOE )=6.177 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-1208.195 E(kin)=5940.377 temperature=501.104 | | Etotal =-7148.572 grad(E)=35.613 E(BOND)=1919.915 E(ANGL)=1708.757 | | E(DIHE)=2058.990 E(IMPR)=167.674 E(VDW )=209.872 E(ELEC)=-13283.449 | | E(HARM)=0.000 E(CDIH)=10.767 E(NCS )=0.000 E(NOE )=58.901 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=86.920 E(kin)=59.117 temperature=4.987 | | Etotal =100.933 grad(E)=0.616 E(BOND)=41.665 E(ANGL)=48.492 | | E(DIHE)=39.481 E(IMPR)=6.131 E(VDW )=83.032 E(ELEC)=102.762 | | E(HARM)=0.000 E(CDIH)=3.852 E(NCS )=0.000 E(NOE )=7.044 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 477883 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 477819 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 477844 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 477751 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-1306.751 E(kin)=5942.511 temperature=501.284 | | Etotal =-7249.261 grad(E)=35.766 E(BOND)=1935.388 E(ANGL)=1746.883 | | E(DIHE)=1990.928 E(IMPR)=168.588 E(VDW )=295.982 E(ELEC)=-13464.741 | | E(HARM)=0.000 E(CDIH)=8.095 E(NCS )=0.000 E(NOE )=69.617 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1264.199 E(kin)=5931.924 temperature=500.391 | | Etotal =-7196.123 grad(E)=35.537 E(BOND)=1916.707 E(ANGL)=1706.795 | | E(DIHE)=2025.753 E(IMPR)=169.389 E(VDW )=295.108 E(ELEC)=-13376.076 | | E(HARM)=0.000 E(CDIH)=10.259 E(NCS )=0.000 E(NOE )=55.941 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=21.353 E(kin)=41.153 temperature=3.472 | | Etotal =49.285 grad(E)=0.417 E(BOND)=39.563 E(ANGL)=31.921 | | E(DIHE)=11.417 E(IMPR)=4.807 E(VDW )=11.254 E(ELEC)=41.758 | | E(HARM)=0.000 E(CDIH)=3.131 E(NCS )=0.000 E(NOE )=7.943 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-1226.863 E(kin)=5937.559 temperature=500.866 | | Etotal =-7164.422 grad(E)=35.588 E(BOND)=1918.846 E(ANGL)=1708.103 | | E(DIHE)=2047.911 E(IMPR)=168.246 E(VDW )=238.284 E(ELEC)=-13314.324 | | E(HARM)=0.000 E(CDIH)=10.598 E(NCS )=0.000 E(NOE )=57.914 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=76.718 E(kin)=53.947 temperature=4.551 | | Etotal =90.021 grad(E)=0.559 E(BOND)=41.004 E(ANGL)=43.683 | | E(DIHE)=36.443 E(IMPR)=5.780 E(VDW )=79.076 E(ELEC)=97.611 | | E(HARM)=0.000 E(CDIH)=3.635 E(NCS )=0.000 E(NOE )=7.487 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 477418 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 477198 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 477228 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 477152 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-1258.881 E(kin)=5967.050 temperature=503.354 | | Etotal =-7225.931 grad(E)=35.466 E(BOND)=1930.809 E(ANGL)=1712.646 | | E(DIHE)=2000.671 E(IMPR)=169.250 E(VDW )=240.977 E(ELEC)=-13343.845 | | E(HARM)=0.000 E(CDIH)=11.520 E(NCS )=0.000 E(NOE )=52.041 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1328.072 E(kin)=5921.706 temperature=499.529 | | Etotal =-7249.778 grad(E)=35.439 E(BOND)=1912.022 E(ANGL)=1714.288 | | E(DIHE)=2014.775 E(IMPR)=167.547 E(VDW )=267.860 E(ELEC)=-13398.963 | | E(HARM)=0.000 E(CDIH)=12.355 E(NCS )=0.000 E(NOE )=60.337 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=41.043 E(kin)=47.321 temperature=3.992 | | Etotal =64.334 grad(E)=0.375 E(BOND)=43.859 E(ANGL)=35.393 | | E(DIHE)=10.102 E(IMPR)=6.970 E(VDW )=39.735 E(ELEC)=89.074 | | E(HARM)=0.000 E(CDIH)=3.272 E(NCS )=0.000 E(NOE )=4.326 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-1252.165 E(kin)=5933.596 temperature=500.532 | | Etotal =-7185.761 grad(E)=35.551 E(BOND)=1917.140 E(ANGL)=1709.649 | | E(DIHE)=2039.627 E(IMPR)=168.071 E(VDW )=245.678 E(ELEC)=-13335.484 | | E(HARM)=0.000 E(CDIH)=11.037 E(NCS )=0.000 E(NOE )=58.520 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=82.195 E(kin)=52.817 temperature=4.455 | | Etotal =92.079 grad(E)=0.523 E(BOND)=41.841 E(ANGL)=41.851 | | E(DIHE)=35.035 E(IMPR)=6.107 E(VDW )=72.446 E(ELEC)=102.336 | | E(HARM)=0.000 E(CDIH)=3.629 E(NCS )=0.000 E(NOE )=6.915 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 23.09673 -7.96755 -2.70750 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 3977 SELRPN: 695 atoms have been selected out of 3977 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 3977 SELRPN: 695 atoms have been selected out of 3977 SELRPN: 695 atoms have been selected out of 3977 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 3977 atoms have been selected out of 3977 SELRPN: 3977 atoms have been selected out of 3977 SELRPN: 3977 atoms have been selected out of 3977 SELRPN: 3977 atoms have been selected out of 3977 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 3977 SELRPN: 7 atoms have been selected out of 3977 SELRPN: 7 atoms have been selected out of 3977 SELRPN: 7 atoms have been selected out of 3977 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 3977 SELRPN: 8 atoms have been selected out of 3977 SELRPN: 8 atoms have been selected out of 3977 SELRPN: 8 atoms have been selected out of 3977 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 3977 SELRPN: 10 atoms have been selected out of 3977 SELRPN: 10 atoms have been selected out of 3977 SELRPN: 10 atoms have been selected out of 3977 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 3977 SELRPN: 3 atoms have been selected out of 3977 SELRPN: 3 atoms have been selected out of 3977 SELRPN: 3 atoms have been selected out of 3977 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 81 atoms have been selected out of 3977 SELRPN: 90 atoms have been selected out of 3977 SELRPN: 90 atoms have been selected out of 3977 SELRPN: 81 atoms have been selected out of 3977 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 89 atoms have been selected out of 3977 SELRPN: 90 atoms have been selected out of 3977 SELRPN: 90 atoms have been selected out of 3977 SELRPN: 90 atoms have been selected out of 3977 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 87 atoms have been selected out of 3977 SELRPN: 90 atoms have been selected out of 3977 SELRPN: 90 atoms have been selected out of 3977 SELRPN: 90 atoms have been selected out of 3977 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 90 atoms have been selected out of 3977 SELRPN: 90 atoms have been selected out of 3977 SELRPN: 90 atoms have been selected out of 3977 SELRPN: 90 atoms have been selected out of 3977 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 21 atoms have been selected out of 3977 SELRPN: 90 atoms have been selected out of 3977 SELRPN: 90 atoms have been selected out of 3977 SELRPN: 90 atoms have been selected out of 3977 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 3977 atoms have been selected out of 3977 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 3977 atoms have been selected out of 3977 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 3977 atoms have been selected out of 3977 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= 11931 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 23.09673 -7.96755 -2.70750 velocity [A/ps] : 0.02046 0.00441 -0.01946 ang. mom. [amu A/ps] :-121888.78944 -77839.61305-215584.70582 kin. ener. [Kcal/mol] : 0.19412 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 23.09673 -7.96755 -2.70750 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)=-1417.358 E(kin)=5727.261 temperature=483.126 | | Etotal =-7144.619 grad(E)=34.950 E(BOND)=1895.381 E(ANGL)=1761.687 | | E(DIHE)=2000.671 E(IMPR)=236.950 E(VDW )=240.977 E(ELEC)=-13343.845 | | E(HARM)=0.000 E(CDIH)=11.520 E(NCS )=0.000 E(NOE )=52.041 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 476993 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 477114 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 476991 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 476870 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-1717.544 E(kin)=5667.715 temperature=478.103 | | Etotal =-7385.259 grad(E)=34.250 E(BOND)=1811.819 E(ANGL)=1614.663 | | E(DIHE)=2052.541 E(IMPR)=192.327 E(VDW )=144.898 E(ELEC)=-13281.158 | | E(HARM)=0.000 E(CDIH)=8.685 E(NCS )=0.000 E(NOE )=70.966 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1652.319 E(kin)=5666.652 temperature=478.013 | | Etotal =-7318.971 grad(E)=34.588 E(BOND)=1817.619 E(ANGL)=1656.390 | | E(DIHE)=2027.921 E(IMPR)=199.518 E(VDW )=227.038 E(ELEC)=-13312.876 | | E(HARM)=0.000 E(CDIH)=10.798 E(NCS )=0.000 E(NOE )=54.621 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=86.982 E(kin)=50.350 temperature=4.247 | | Etotal =60.378 grad(E)=0.218 E(BOND)=34.724 E(ANGL)=43.137 | | E(DIHE)=11.790 E(IMPR)=9.559 E(VDW )=30.569 E(ELEC)=26.663 | | E(HARM)=0.000 E(CDIH)=3.997 E(NCS )=0.000 E(NOE )=7.273 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 476876 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 476805 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 476671 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 476620 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-1663.409 E(kin)=5693.969 temperature=480.318 | | Etotal =-7357.378 grad(E)=34.554 E(BOND)=1815.817 E(ANGL)=1575.026 | | E(DIHE)=2021.320 E(IMPR)=201.671 E(VDW )=287.514 E(ELEC)=-13337.400 | | E(HARM)=0.000 E(CDIH)=9.937 E(NCS )=0.000 E(NOE )=68.737 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1727.631 E(kin)=5625.448 temperature=474.538 | | Etotal =-7353.080 grad(E)=34.463 E(BOND)=1800.336 E(ANGL)=1613.092 | | E(DIHE)=2029.693 E(IMPR)=201.754 E(VDW )=224.371 E(ELEC)=-13290.532 | | E(HARM)=0.000 E(CDIH)=10.065 E(NCS )=0.000 E(NOE )=58.141 | | 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)=36.866 E(kin)=45.517 temperature=3.840 | | Etotal =58.996 grad(E)=0.354 E(BOND)=34.455 E(ANGL)=31.076 | | E(DIHE)=8.831 E(IMPR)=3.561 E(VDW )=40.729 E(ELEC)=24.424 | | E(HARM)=0.000 E(CDIH)=3.278 E(NCS )=0.000 E(NOE )=8.090 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-1689.975 E(kin)=5646.050 temperature=476.276 | | Etotal =-7336.026 grad(E)=34.525 E(BOND)=1808.977 E(ANGL)=1634.741 | | E(DIHE)=2028.807 E(IMPR)=200.636 E(VDW )=225.705 E(ELEC)=-13301.704 | | E(HARM)=0.000 E(CDIH)=10.431 E(NCS )=0.000 E(NOE )=56.381 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=76.684 E(kin)=52.229 temperature=4.406 | | Etotal =62.079 grad(E)=0.301 E(BOND)=35.653 E(ANGL)=43.381 | | E(DIHE)=10.453 E(IMPR)=7.299 E(VDW )=36.034 E(ELEC)=27.903 | | E(HARM)=0.000 E(CDIH)=3.673 E(NCS )=0.000 E(NOE )=7.891 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 476595 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 476723 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 476679 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 476829 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-1790.687 E(kin)=5581.500 temperature=470.830 | | Etotal =-7372.187 grad(E)=34.865 E(BOND)=1838.554 E(ANGL)=1566.891 | | E(DIHE)=2028.443 E(IMPR)=200.756 E(VDW )=293.664 E(ELEC)=-13365.678 | | E(HARM)=0.000 E(CDIH)=4.639 E(NCS )=0.000 E(NOE )=60.544 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1778.808 E(kin)=5644.813 temperature=476.171 | | Etotal =-7423.621 grad(E)=34.450 E(BOND)=1806.505 E(ANGL)=1594.596 | | E(DIHE)=2033.773 E(IMPR)=200.275 E(VDW )=257.909 E(ELEC)=-13384.151 | | E(HARM)=0.000 E(CDIH)=8.844 E(NCS )=0.000 E(NOE )=58.629 | | 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)=47.333 E(kin)=40.007 temperature=3.375 | | Etotal =47.335 grad(E)=0.251 E(BOND)=30.140 E(ANGL)=22.527 | | E(DIHE)=9.772 E(IMPR)=3.820 E(VDW )=21.284 E(ELEC)=25.544 | | E(HARM)=0.000 E(CDIH)=2.662 E(NCS )=0.000 E(NOE )=5.228 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-1719.586 E(kin)=5645.638 temperature=476.241 | | Etotal =-7365.224 grad(E)=34.500 E(BOND)=1808.153 E(ANGL)=1621.359 | | E(DIHE)=2030.462 E(IMPR)=200.515 E(VDW )=236.439 E(ELEC)=-13329.186 | | E(HARM)=0.000 E(CDIH)=9.902 E(NCS )=0.000 E(NOE )=57.130 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=80.129 E(kin)=48.502 temperature=4.091 | | Etotal =70.860 grad(E)=0.287 E(BOND)=33.935 E(ANGL)=42.213 | | E(DIHE)=10.496 E(IMPR)=6.357 E(VDW )=35.314 E(ELEC)=47.404 | | E(HARM)=0.000 E(CDIH)=3.452 E(NCS )=0.000 E(NOE )=7.193 | | 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 476988 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 477227 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 477545 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 477558 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 477705 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-1805.790 E(kin)=5719.817 temperature=482.498 | | Etotal =-7525.607 grad(E)=34.483 E(BOND)=1786.883 E(ANGL)=1645.224 | | E(DIHE)=2014.119 E(IMPR)=195.230 E(VDW )=283.658 E(ELEC)=-13516.071 | | E(HARM)=0.000 E(CDIH)=9.186 E(NCS )=0.000 E(NOE )=56.164 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1772.997 E(kin)=5635.420 temperature=475.379 | | Etotal =-7408.417 grad(E)=34.450 E(BOND)=1812.549 E(ANGL)=1609.865 | | E(DIHE)=2038.721 E(IMPR)=202.528 E(VDW )=298.553 E(ELEC)=-13425.438 | | E(HARM)=0.000 E(CDIH)=8.269 E(NCS )=0.000 E(NOE )=46.537 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=18.794 E(kin)=42.470 temperature=3.583 | | Etotal =46.821 grad(E)=0.310 E(BOND)=36.303 E(ANGL)=40.581 | | E(DIHE)=10.513 E(IMPR)=5.357 E(VDW )=29.306 E(ELEC)=36.170 | | E(HARM)=0.000 E(CDIH)=3.245 E(NCS )=0.000 E(NOE )=8.261 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-1732.939 E(kin)=5643.083 temperature=476.025 | | Etotal =-7376.022 grad(E)=34.487 E(BOND)=1809.252 E(ANGL)=1618.486 | | E(DIHE)=2032.527 E(IMPR)=201.019 E(VDW )=251.968 E(ELEC)=-13353.249 | | E(HARM)=0.000 E(CDIH)=9.494 E(NCS )=0.000 E(NOE )=54.482 | | 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 200 steps ----------------------- | E(kin)+E(total)=73.748 E(kin)=47.274 temperature=3.988 | | Etotal =68.292 grad(E)=0.294 E(BOND)=34.595 E(ANGL)=42.106 | | E(DIHE)=11.092 E(IMPR)=6.184 E(VDW )=43.283 E(ELEC)=61.233 | | E(HARM)=0.000 E(CDIH)=3.474 E(NCS )=0.000 E(NOE )=8.770 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 23.09673 -7.96755 -2.70750 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 3977 SELRPN: 695 atoms have been selected out of 3977 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 3977 SELRPN: 695 atoms have been selected out of 3977 SELRPN: 695 atoms have been selected out of 3977 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 3977 atoms have been selected out of 3977 SELRPN: 3977 atoms have been selected out of 3977 SELRPN: 3977 atoms have been selected out of 3977 SELRPN: 3977 atoms have been selected out of 3977 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 3977 SELRPN: 7 atoms have been selected out of 3977 SELRPN: 7 atoms have been selected out of 3977 SELRPN: 7 atoms have been selected out of 3977 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 3977 SELRPN: 8 atoms have been selected out of 3977 SELRPN: 8 atoms have been selected out of 3977 SELRPN: 8 atoms have been selected out of 3977 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 3977 SELRPN: 10 atoms have been selected out of 3977 SELRPN: 10 atoms have been selected out of 3977 SELRPN: 10 atoms have been selected out of 3977 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 3977 SELRPN: 3 atoms have been selected out of 3977 SELRPN: 3 atoms have been selected out of 3977 SELRPN: 3 atoms have been selected out of 3977 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 81 atoms have been selected out of 3977 SELRPN: 90 atoms have been selected out of 3977 SELRPN: 90 atoms have been selected out of 3977 SELRPN: 81 atoms have been selected out of 3977 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 89 atoms have been selected out of 3977 SELRPN: 90 atoms have been selected out of 3977 SELRPN: 90 atoms have been selected out of 3977 SELRPN: 90 atoms have been selected out of 3977 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 87 atoms have been selected out of 3977 SELRPN: 90 atoms have been selected out of 3977 SELRPN: 90 atoms have been selected out of 3977 SELRPN: 90 atoms have been selected out of 3977 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 90 atoms have been selected out of 3977 SELRPN: 90 atoms have been selected out of 3977 SELRPN: 90 atoms have been selected out of 3977 SELRPN: 90 atoms have been selected out of 3977 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 21 atoms have been selected out of 3977 SELRPN: 90 atoms have been selected out of 3977 SELRPN: 90 atoms have been selected out of 3977 SELRPN: 90 atoms have been selected out of 3977 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 3977 atoms have been selected out of 3977 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 3977 atoms have been selected out of 3977 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 3977 atoms have been selected out of 3977 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= 11931 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 23.09673 -7.96755 -2.70750 velocity [A/ps] : -0.00526 -0.01061 0.00182 ang. mom. [amu A/ps] : 160174.31184 122191.28022 -6738.63216 kin. ener. [Kcal/mol] : 0.03409 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 23.09673 -7.96755 -2.70750 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)=-2116.926 E(kin)=5317.275 temperature=448.542 | | Etotal =-7434.201 grad(E)=34.092 E(BOND)=1754.850 E(ANGL)=1690.571 | | E(DIHE)=2014.119 E(IMPR)=273.322 E(VDW )=283.658 E(ELEC)=-13516.071 | | E(HARM)=0.000 E(CDIH)=9.186 E(NCS )=0.000 E(NOE )=56.164 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 477801 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 477686 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 477736 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 477723 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-2428.970 E(kin)=5314.521 temperature=448.309 | | Etotal =-7743.491 grad(E)=34.135 E(BOND)=1758.712 E(ANGL)=1469.100 | | E(DIHE)=2013.371 E(IMPR)=199.422 E(VDW )=244.744 E(ELEC)=-13516.277 | | E(HARM)=0.000 E(CDIH)=12.648 E(NCS )=0.000 E(NOE )=74.789 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2277.359 E(kin)=5374.449 temperature=453.364 | | Etotal =-7651.808 grad(E)=33.840 E(BOND)=1743.910 E(ANGL)=1541.706 | | E(DIHE)=2014.205 E(IMPR)=236.786 E(VDW )=260.594 E(ELEC)=-13515.145 | | E(HARM)=0.000 E(CDIH)=8.244 E(NCS )=0.000 E(NOE )=57.893 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=91.651 E(kin)=45.211 temperature=3.814 | | Etotal =99.193 grad(E)=0.510 E(BOND)=44.607 E(ANGL)=49.137 | | E(DIHE)=9.545 E(IMPR)=18.809 E(VDW )=20.305 E(ELEC)=21.793 | | E(HARM)=0.000 E(CDIH)=3.208 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 | ------------------------------------------------------------------------------- NBONDS: found 477812 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 477834 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 478197 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 478159 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-2318.233 E(kin)=5346.387 temperature=450.997 | | Etotal =-7664.620 grad(E)=34.221 E(BOND)=1735.824 E(ANGL)=1569.197 | | E(DIHE)=2031.926 E(IMPR)=219.545 E(VDW )=337.365 E(ELEC)=-13625.075 | | E(HARM)=0.000 E(CDIH)=1.990 E(NCS )=0.000 E(NOE )=64.608 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2393.933 E(kin)=5321.263 temperature=448.878 | | Etotal =-7715.196 grad(E)=33.714 E(BOND)=1733.731 E(ANGL)=1512.500 | | E(DIHE)=2025.911 E(IMPR)=226.275 E(VDW )=301.686 E(ELEC)=-13585.598 | | E(HARM)=0.000 E(CDIH)=9.388 E(NCS )=0.000 E(NOE )=60.911 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=36.940 E(kin)=39.930 temperature=3.368 | | Etotal =55.030 grad(E)=0.333 E(BOND)=39.000 E(ANGL)=41.948 | | E(DIHE)=7.069 E(IMPR)=10.121 E(VDW )=48.504 E(ELEC)=52.988 | | E(HARM)=0.000 E(CDIH)=3.258 E(NCS )=0.000 E(NOE )=5.316 | | E(COUP)=0.000 E(CARB)=0.000 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)=-2335.646 E(kin)=5347.856 temperature=451.121 | | Etotal =-7683.502 grad(E)=33.777 E(BOND)=1738.820 E(ANGL)=1527.103 | | E(DIHE)=2020.058 E(IMPR)=231.531 E(VDW )=281.140 E(ELEC)=-13550.371 | | E(HARM)=0.000 E(CDIH)=8.816 E(NCS )=0.000 E(NOE )=59.402 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=90.992 E(kin)=50.263 temperature=4.240 | | Etotal =86.246 grad(E)=0.435 E(BOND)=42.205 E(ANGL)=47.961 | | E(DIHE)=10.237 E(IMPR)=15.992 E(VDW )=42.481 E(ELEC)=53.686 | | E(HARM)=0.000 E(CDIH)=3.283 E(NCS )=0.000 E(NOE )=8.074 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 478538 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 478884 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 479104 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 479681 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-2494.054 E(kin)=5419.018 temperature=457.124 | | Etotal =-7913.072 grad(E)=33.585 E(BOND)=1694.940 E(ANGL)=1536.462 | | E(DIHE)=2003.894 E(IMPR)=227.559 E(VDW )=140.921 E(ELEC)=-13587.908 | | E(HARM)=0.000 E(CDIH)=6.494 E(NCS )=0.000 E(NOE )=64.567 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2422.299 E(kin)=5358.105 temperature=451.986 | | Etotal =-7780.404 grad(E)=33.680 E(BOND)=1727.695 E(ANGL)=1519.198 | | E(DIHE)=2029.211 E(IMPR)=225.291 E(VDW )=234.445 E(ELEC)=-13590.607 | | E(HARM)=0.000 E(CDIH)=8.820 E(NCS )=0.000 E(NOE )=65.542 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=50.990 E(kin)=53.060 temperature=4.476 | | Etotal =69.349 grad(E)=0.345 E(BOND)=32.415 E(ANGL)=39.407 | | E(DIHE)=12.197 E(IMPR)=7.208 E(VDW )=75.924 E(ELEC)=53.043 | | E(HARM)=0.000 E(CDIH)=3.229 E(NCS )=0.000 E(NOE )=4.566 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-2364.530 E(kin)=5351.272 temperature=451.409 | | Etotal =-7715.803 grad(E)=33.745 E(BOND)=1735.112 E(ANGL)=1524.468 | | E(DIHE)=2023.109 E(IMPR)=229.451 E(VDW )=265.575 E(ELEC)=-13563.783 | | E(HARM)=0.000 E(CDIH)=8.817 E(NCS )=0.000 E(NOE )=61.449 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=89.750 E(kin)=51.440 temperature=4.339 | | Etotal =92.998 grad(E)=0.410 E(BOND)=39.564 E(ANGL)=45.443 | | E(DIHE)=11.750 E(IMPR)=14.017 E(VDW )=60.076 E(ELEC)=56.737 | | E(HARM)=0.000 E(CDIH)=3.266 E(NCS )=0.000 E(NOE )=7.667 | | 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 480279 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 480844 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 481447 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 482050 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-2543.849 E(kin)=5396.223 temperature=455.201 | | Etotal =-7940.072 grad(E)=33.569 E(BOND)=1730.813 E(ANGL)=1508.439 | | E(DIHE)=2014.788 E(IMPR)=214.614 E(VDW )=314.702 E(ELEC)=-13798.195 | | E(HARM)=0.000 E(CDIH)=14.031 E(NCS )=0.000 E(NOE )=60.736 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2504.449 E(kin)=5340.285 temperature=450.483 | | Etotal =-7844.733 grad(E)=33.587 E(BOND)=1728.241 E(ANGL)=1524.733 | | E(DIHE)=2004.692 E(IMPR)=216.485 E(VDW )=258.869 E(ELEC)=-13642.445 | | E(HARM)=0.000 E(CDIH)=8.737 E(NCS )=0.000 E(NOE )=55.955 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=26.718 E(kin)=47.421 temperature=4.000 | | Etotal =53.994 grad(E)=0.294 E(BOND)=36.139 E(ANGL)=26.499 | | E(DIHE)=8.706 E(IMPR)=7.983 E(VDW )=57.579 E(ELEC)=72.527 | | E(HARM)=0.000 E(CDIH)=3.150 E(NCS )=0.000 E(NOE )=7.720 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-2399.510 E(kin)=5348.525 temperature=451.178 | | Etotal =-7748.035 grad(E)=33.705 E(BOND)=1733.394 E(ANGL)=1524.534 | | E(DIHE)=2018.505 E(IMPR)=226.209 E(VDW )=263.898 E(ELEC)=-13583.448 | | E(HARM)=0.000 E(CDIH)=8.797 E(NCS )=0.000 E(NOE )=60.075 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=99.451 E(kin)=50.689 temperature=4.276 | | Etotal =101.647 grad(E)=0.390 E(BOND)=38.850 E(ANGL)=41.525 | | E(DIHE)=13.642 E(IMPR)=13.957 E(VDW )=59.532 E(ELEC)=69.925 | | E(HARM)=0.000 E(CDIH)=3.237 E(NCS )=0.000 E(NOE )=8.040 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 23.09673 -7.96755 -2.70750 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 3977 SELRPN: 695 atoms have been selected out of 3977 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 3977 SELRPN: 695 atoms have been selected out of 3977 SELRPN: 695 atoms have been selected out of 3977 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 3977 atoms have been selected out of 3977 SELRPN: 3977 atoms have been selected out of 3977 SELRPN: 3977 atoms have been selected out of 3977 SELRPN: 3977 atoms have been selected out of 3977 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 3977 SELRPN: 7 atoms have been selected out of 3977 SELRPN: 7 atoms have been selected out of 3977 SELRPN: 7 atoms have been selected out of 3977 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 3977 SELRPN: 8 atoms have been selected out of 3977 SELRPN: 8 atoms have been selected out of 3977 SELRPN: 8 atoms have been selected out of 3977 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 3977 SELRPN: 10 atoms have been selected out of 3977 SELRPN: 10 atoms have been selected out of 3977 SELRPN: 10 atoms have been selected out of 3977 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 3977 SELRPN: 3 atoms have been selected out of 3977 SELRPN: 3 atoms have been selected out of 3977 SELRPN: 3 atoms have been selected out of 3977 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 81 atoms have been selected out of 3977 SELRPN: 90 atoms have been selected out of 3977 SELRPN: 90 atoms have been selected out of 3977 SELRPN: 81 atoms have been selected out of 3977 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 89 atoms have been selected out of 3977 SELRPN: 90 atoms have been selected out of 3977 SELRPN: 90 atoms have been selected out of 3977 SELRPN: 90 atoms have been selected out of 3977 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 87 atoms have been selected out of 3977 SELRPN: 90 atoms have been selected out of 3977 SELRPN: 90 atoms have been selected out of 3977 SELRPN: 90 atoms have been selected out of 3977 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 90 atoms have been selected out of 3977 SELRPN: 90 atoms have been selected out of 3977 SELRPN: 90 atoms have been selected out of 3977 SELRPN: 90 atoms have been selected out of 3977 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 21 atoms have been selected out of 3977 SELRPN: 90 atoms have been selected out of 3977 SELRPN: 90 atoms have been selected out of 3977 SELRPN: 90 atoms have been selected out of 3977 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 3977 atoms have been selected out of 3977 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 3977 atoms have been selected out of 3977 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 3977 atoms have been selected out of 3977 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= 11931 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 23.09673 -7.96755 -2.70750 velocity [A/ps] : 0.08203 -0.06412 -0.00528 ang. mom. [amu A/ps] : 14884.24683 -20076.91666 79511.56183 kin. ener. [Kcal/mol] : 2.58245 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 23.09673 -7.96755 -2.70750 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)=-2892.890 E(kin)=4949.210 temperature=417.493 | | Etotal =-7842.100 grad(E)=33.236 E(BOND)=1699.901 E(ANGL)=1551.478 | | E(DIHE)=2014.788 E(IMPR)=300.460 E(VDW )=314.702 E(ELEC)=-13798.195 | | E(HARM)=0.000 E(CDIH)=14.031 E(NCS )=0.000 E(NOE )=60.736 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 482462 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 482332 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 482603 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 482620 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-3188.190 E(kin)=5010.007 temperature=422.622 | | Etotal =-8198.197 grad(E)=32.787 E(BOND)=1666.092 E(ANGL)=1482.963 | | E(DIHE)=2006.725 E(IMPR)=225.185 E(VDW )=333.588 E(ELEC)=-13981.561 | | E(HARM)=0.000 E(CDIH)=11.490 E(NCS )=0.000 E(NOE )=57.322 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3040.871 E(kin)=5075.767 temperature=428.169 | | Etotal =-8116.637 grad(E)=32.692 E(BOND)=1674.187 E(ANGL)=1434.371 | | E(DIHE)=2010.603 E(IMPR)=231.251 E(VDW )=326.196 E(ELEC)=-13862.405 | | E(HARM)=0.000 E(CDIH)=8.842 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)=115.754 E(kin)=44.411 temperature=3.746 | | Etotal =119.759 grad(E)=0.500 E(BOND)=31.123 E(ANGL)=39.021 | | E(DIHE)=7.322 E(IMPR)=18.903 E(VDW )=14.804 E(ELEC)=71.669 | | E(HARM)=0.000 E(CDIH)=2.912 E(NCS )=0.000 E(NOE )=7.871 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 482817 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 482722 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 482615 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 483078 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-3223.394 E(kin)=5024.567 temperature=423.850 | | Etotal =-8247.961 grad(E)=32.501 E(BOND)=1621.706 E(ANGL)=1439.997 | | E(DIHE)=2028.248 E(IMPR)=248.039 E(VDW )=332.533 E(ELEC)=-13961.195 | | E(HARM)=0.000 E(CDIH)=7.570 E(NCS )=0.000 E(NOE )=35.141 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3182.068 E(kin)=5043.030 temperature=425.407 | | Etotal =-8225.097 grad(E)=32.421 E(BOND)=1650.415 E(ANGL)=1429.317 | | E(DIHE)=2028.199 E(IMPR)=233.657 E(VDW )=330.991 E(ELEC)=-13953.507 | | E(HARM)=0.000 E(CDIH)=7.866 E(NCS )=0.000 E(NOE )=47.965 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=18.259 E(kin)=32.378 temperature=2.731 | | Etotal =38.922 grad(E)=0.286 E(BOND)=25.196 E(ANGL)=29.404 | | E(DIHE)=6.247 E(IMPR)=12.653 E(VDW )=26.188 E(ELEC)=26.295 | | E(HARM)=0.000 E(CDIH)=2.270 E(NCS )=0.000 E(NOE )=6.218 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-3111.469 E(kin)=5059.398 temperature=426.788 | | Etotal =-8170.867 grad(E)=32.556 E(BOND)=1662.301 E(ANGL)=1431.844 | | E(DIHE)=2019.401 E(IMPR)=232.454 E(VDW )=328.593 E(ELEC)=-13907.956 | | E(HARM)=0.000 E(CDIH)=8.354 E(NCS )=0.000 E(NOE )=54.141 | | 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 100 steps ----------------------- | E(kin)+E(total)=108.859 E(kin)=42.170 temperature=3.557 | | Etotal =104.256 grad(E)=0.429 E(BOND)=30.709 E(ANGL)=34.641 | | E(DIHE)=11.123 E(IMPR)=16.130 E(VDW )=21.406 E(ELEC)=70.632 | | E(HARM)=0.000 E(CDIH)=2.656 E(NCS )=0.000 E(NOE )=9.405 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 483139 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 483591 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 483786 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-3309.845 E(kin)=5103.125 temperature=430.477 | | Etotal =-8412.970 grad(E)=31.946 E(BOND)=1587.609 E(ANGL)=1415.636 | | E(DIHE)=2002.303 E(IMPR)=209.961 E(VDW )=342.933 E(ELEC)=-14045.276 | | E(HARM)=0.000 E(CDIH)=11.235 E(NCS )=0.000 E(NOE )=62.631 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3281.816 E(kin)=5049.753 temperature=425.975 | | Etotal =-8331.569 grad(E)=32.259 E(BOND)=1638.802 E(ANGL)=1433.948 | | E(DIHE)=2019.379 E(IMPR)=237.058 E(VDW )=313.313 E(ELEC)=-14032.691 | | E(HARM)=0.000 E(CDIH)=8.406 E(NCS )=0.000 E(NOE )=50.217 | | 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)=32.259 E(kin)=30.235 temperature=2.551 | | Etotal =40.119 grad(E)=0.258 E(BOND)=28.418 E(ANGL)=24.923 | | E(DIHE)=6.852 E(IMPR)=10.500 E(VDW )=13.296 E(ELEC)=29.370 | | E(HARM)=0.000 E(CDIH)=3.281 E(NCS )=0.000 E(NOE )=7.413 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-3168.251 E(kin)=5056.183 temperature=426.517 | | Etotal =-8224.434 grad(E)=32.457 E(BOND)=1654.468 E(ANGL)=1432.545 | | E(DIHE)=2019.394 E(IMPR)=233.989 E(VDW )=323.500 E(ELEC)=-13949.534 | | E(HARM)=0.000 E(CDIH)=8.371 E(NCS )=0.000 E(NOE )=52.833 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=121.225 E(kin)=38.870 temperature=3.279 | | Etotal =116.283 grad(E)=0.406 E(BOND)=31.947 E(ANGL)=31.750 | | E(DIHE)=9.906 E(IMPR)=14.660 E(VDW )=20.403 E(ELEC)=84.089 | | E(HARM)=0.000 E(CDIH)=2.880 E(NCS )=0.000 E(NOE )=8.984 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 484180 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 484535 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 485347 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 485952 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-3245.708 E(kin)=5033.470 temperature=424.601 | | Etotal =-8279.177 grad(E)=32.497 E(BOND)=1640.529 E(ANGL)=1433.116 | | E(DIHE)=2016.440 E(IMPR)=243.090 E(VDW )=372.849 E(ELEC)=-14046.972 | | E(HARM)=0.000 E(CDIH)=9.577 E(NCS )=0.000 E(NOE )=52.192 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3313.437 E(kin)=5030.087 temperature=424.316 | | Etotal =-8343.524 grad(E)=32.227 E(BOND)=1637.229 E(ANGL)=1437.836 | | E(DIHE)=2015.628 E(IMPR)=233.551 E(VDW )=332.206 E(ELEC)=-14062.724 | | E(HARM)=0.000 E(CDIH)=6.363 E(NCS )=0.000 E(NOE )=56.387 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=30.770 E(kin)=34.712 temperature=2.928 | | Etotal =49.281 grad(E)=0.253 E(BOND)=34.097 E(ANGL)=37.431 | | E(DIHE)=8.844 E(IMPR)=11.798 E(VDW )=17.910 E(ELEC)=22.804 | | E(HARM)=0.000 E(CDIH)=2.649 E(NCS )=0.000 E(NOE )=4.714 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-3204.548 E(kin)=5049.659 temperature=425.967 | | Etotal =-8254.207 grad(E)=32.400 E(BOND)=1650.158 E(ANGL)=1433.868 | | E(DIHE)=2018.452 E(IMPR)=233.879 E(VDW )=325.676 E(ELEC)=-13977.832 | | E(HARM)=0.000 E(CDIH)=7.869 E(NCS )=0.000 E(NOE )=53.722 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=123.332 E(kin)=39.524 temperature=3.334 | | Etotal =115.791 grad(E)=0.387 E(BOND)=33.344 E(ANGL)=33.340 | | E(DIHE)=9.788 E(IMPR)=14.000 E(VDW )=20.165 E(ELEC)=88.518 | | E(HARM)=0.000 E(CDIH)=2.955 E(NCS )=0.000 E(NOE )=8.274 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 23.09673 -7.96755 -2.70750 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 3977 SELRPN: 695 atoms have been selected out of 3977 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 3977 SELRPN: 695 atoms have been selected out of 3977 SELRPN: 695 atoms have been selected out of 3977 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 3977 atoms have been selected out of 3977 SELRPN: 3977 atoms have been selected out of 3977 SELRPN: 3977 atoms have been selected out of 3977 SELRPN: 3977 atoms have been selected out of 3977 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 3977 SELRPN: 7 atoms have been selected out of 3977 SELRPN: 7 atoms have been selected out of 3977 SELRPN: 7 atoms have been selected out of 3977 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 3977 SELRPN: 8 atoms have been selected out of 3977 SELRPN: 8 atoms have been selected out of 3977 SELRPN: 8 atoms have been selected out of 3977 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 3977 SELRPN: 10 atoms have been selected out of 3977 SELRPN: 10 atoms have been selected out of 3977 SELRPN: 10 atoms have been selected out of 3977 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 3977 SELRPN: 3 atoms have been selected out of 3977 SELRPN: 3 atoms have been selected out of 3977 SELRPN: 3 atoms have been selected out of 3977 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 81 atoms have been selected out of 3977 SELRPN: 90 atoms have been selected out of 3977 SELRPN: 90 atoms have been selected out of 3977 SELRPN: 81 atoms have been selected out of 3977 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 89 atoms have been selected out of 3977 SELRPN: 90 atoms have been selected out of 3977 SELRPN: 90 atoms have been selected out of 3977 SELRPN: 90 atoms have been selected out of 3977 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 87 atoms have been selected out of 3977 SELRPN: 90 atoms have been selected out of 3977 SELRPN: 90 atoms have been selected out of 3977 SELRPN: 90 atoms have been selected out of 3977 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 90 atoms have been selected out of 3977 SELRPN: 90 atoms have been selected out of 3977 SELRPN: 90 atoms have been selected out of 3977 SELRPN: 90 atoms have been selected out of 3977 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 21 atoms have been selected out of 3977 SELRPN: 90 atoms have been selected out of 3977 SELRPN: 90 atoms have been selected out of 3977 SELRPN: 90 atoms have been selected out of 3977 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 3977 atoms have been selected out of 3977 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 3977 atoms have been selected out of 3977 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 3977 atoms have been selected out of 3977 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= 11931 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 23.09673 -7.96755 -2.70750 velocity [A/ps] : 0.00522 0.04227 -0.00970 ang. mom. [amu A/ps] : 186637.59254-198334.33158 10113.73292 kin. ener. [Kcal/mol] : 0.45348 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 23.09673 -7.96755 -2.70750 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)=-3389.826 E(kin)=4780.138 temperature=403.231 | | Etotal =-8169.964 grad(E)=32.213 E(BOND)=1611.136 E(ANGL)=1474.486 | | E(DIHE)=2016.440 E(IMPR)=340.326 E(VDW )=372.849 E(ELEC)=-14046.972 | | E(HARM)=0.000 E(CDIH)=9.577 E(NCS )=0.000 E(NOE )=52.192 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 486122 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 486022 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 485803 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-3707.836 E(kin)=4809.668 temperature=405.722 | | Etotal =-8517.504 grad(E)=31.033 E(BOND)=1562.631 E(ANGL)=1369.338 | | E(DIHE)=2003.149 E(IMPR)=251.500 E(VDW )=338.916 E(ELEC)=-14115.631 | | E(HARM)=0.000 E(CDIH)=6.778 E(NCS )=0.000 E(NOE )=65.815 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3559.833 E(kin)=4781.225 temperature=403.323 | | Etotal =-8341.059 grad(E)=31.645 E(BOND)=1605.477 E(ANGL)=1402.816 | | E(DIHE)=2014.912 E(IMPR)=280.705 E(VDW )=289.427 E(ELEC)=-14002.532 | | E(HARM)=0.000 E(CDIH)=8.936 E(NCS )=0.000 E(NOE )=59.200 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=87.362 E(kin)=31.291 temperature=2.640 | | Etotal =89.320 grad(E)=0.333 E(BOND)=31.233 E(ANGL)=38.278 | | E(DIHE)=11.144 E(IMPR)=21.537 E(VDW )=29.317 E(ELEC)=34.050 | | E(HARM)=0.000 E(CDIH)=3.117 E(NCS )=0.000 E(NOE )=4.191 | | 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 485819 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 486019 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 486214 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 486456 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-3790.532 E(kin)=4742.999 temperature=400.098 | | Etotal =-8533.531 grad(E)=31.242 E(BOND)=1622.978 E(ANGL)=1340.073 | | E(DIHE)=2012.037 E(IMPR)=249.975 E(VDW )=358.775 E(ELEC)=-14159.506 | | E(HARM)=0.000 E(CDIH)=6.924 E(NCS )=0.000 E(NOE )=35.213 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3780.326 E(kin)=4750.643 temperature=400.743 | | Etotal =-8530.969 grad(E)=31.346 E(BOND)=1589.896 E(ANGL)=1363.595 | | E(DIHE)=2008.338 E(IMPR)=252.662 E(VDW )=403.616 E(ELEC)=-14211.123 | | E(HARM)=0.000 E(CDIH)=8.374 E(NCS )=0.000 E(NOE )=53.672 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=27.919 E(kin)=33.530 temperature=2.828 | | Etotal =35.025 grad(E)=0.216 E(BOND)=21.955 E(ANGL)=20.506 | | E(DIHE)=6.171 E(IMPR)=5.912 E(VDW )=30.962 E(ELEC)=44.599 | | E(HARM)=0.000 E(CDIH)=2.663 E(NCS )=0.000 E(NOE )=8.450 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-3670.080 E(kin)=4765.934 temperature=402.033 | | Etotal =-8436.014 grad(E)=31.496 E(BOND)=1597.686 E(ANGL)=1383.205 | | E(DIHE)=2011.625 E(IMPR)=266.684 E(VDW )=346.521 E(ELEC)=-14106.827 | | E(HARM)=0.000 E(CDIH)=8.655 E(NCS )=0.000 E(NOE )=56.436 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=127.907 E(kin)=35.854 temperature=3.024 | | Etotal =116.700 grad(E)=0.318 E(BOND)=28.097 E(ANGL)=36.434 | | E(DIHE)=9.588 E(IMPR)=21.119 E(VDW )=64.567 E(ELEC)=111.587 | | E(HARM)=0.000 E(CDIH)=2.912 E(NCS )=0.000 E(NOE )=7.220 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 486754 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 487060 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 487473 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 487714 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-3886.554 E(kin)=4779.206 temperature=403.152 | | Etotal =-8665.760 grad(E)=30.984 E(BOND)=1583.629 E(ANGL)=1282.611 | | E(DIHE)=2005.699 E(IMPR)=238.380 E(VDW )=380.594 E(ELEC)=-14235.657 | | E(HARM)=0.000 E(CDIH)=9.939 E(NCS )=0.000 E(NOE )=69.046 | | 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)=-3840.928 E(kin)=4754.361 temperature=401.057 | | Etotal =-8595.289 grad(E)=31.187 E(BOND)=1581.313 E(ANGL)=1344.513 | | E(DIHE)=2012.262 E(IMPR)=248.416 E(VDW )=355.133 E(ELEC)=-14202.411 | | E(HARM)=0.000 E(CDIH)=7.147 E(NCS )=0.000 E(NOE )=58.337 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=46.854 E(kin)=29.366 temperature=2.477 | | Etotal =53.899 grad(E)=0.244 E(BOND)=30.009 E(ANGL)=27.138 | | E(DIHE)=9.763 E(IMPR)=13.550 E(VDW )=21.583 E(ELEC)=39.267 | | E(HARM)=0.000 E(CDIH)=2.466 E(NCS )=0.000 E(NOE )=8.851 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-3727.029 E(kin)=4762.076 temperature=401.707 | | Etotal =-8489.106 grad(E)=31.393 E(BOND)=1592.229 E(ANGL)=1370.308 | | E(DIHE)=2011.838 E(IMPR)=260.595 E(VDW )=349.392 E(ELEC)=-14138.689 | | E(HARM)=0.000 E(CDIH)=8.152 E(NCS )=0.000 E(NOE )=57.070 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=134.629 E(kin)=34.267 temperature=2.891 | | Etotal =125.240 grad(E)=0.329 E(BOND)=29.767 E(ANGL)=38.251 | | E(DIHE)=9.652 E(IMPR)=20.801 E(VDW )=54.323 E(ELEC)=104.141 | | E(HARM)=0.000 E(CDIH)=2.861 E(NCS )=0.000 E(NOE )=7.853 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 487950 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 488456 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 488704 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-3850.481 E(kin)=4733.524 temperature=399.299 | | Etotal =-8584.005 grad(E)=31.388 E(BOND)=1585.070 E(ANGL)=1392.180 | | E(DIHE)=1993.315 E(IMPR)=226.747 E(VDW )=322.062 E(ELEC)=-14162.104 | | E(HARM)=0.000 E(CDIH)=4.792 E(NCS )=0.000 E(NOE )=53.933 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3870.275 E(kin)=4736.612 temperature=399.559 | | Etotal =-8606.888 grad(E)=31.153 E(BOND)=1571.444 E(ANGL)=1341.873 | | E(DIHE)=2009.191 E(IMPR)=234.507 E(VDW )=362.188 E(ELEC)=-14191.251 | | E(HARM)=0.000 E(CDIH)=8.796 E(NCS )=0.000 E(NOE )=56.365 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=19.765 E(kin)=23.299 temperature=1.965 | | Etotal =28.958 grad(E)=0.176 E(BOND)=17.648 E(ANGL)=31.808 | | E(DIHE)=7.000 E(IMPR)=5.086 E(VDW )=42.359 E(ELEC)=44.581 | | E(HARM)=0.000 E(CDIH)=2.357 E(NCS )=0.000 E(NOE )=5.861 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-3762.841 E(kin)=4755.710 temperature=401.170 | | Etotal =-8518.551 grad(E)=31.333 E(BOND)=1587.032 E(ANGL)=1363.199 | | E(DIHE)=2011.176 E(IMPR)=254.073 E(VDW )=352.591 E(ELEC)=-14151.829 | | E(HARM)=0.000 E(CDIH)=8.313 E(NCS )=0.000 E(NOE )=56.894 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=132.434 E(kin)=33.733 temperature=2.846 | | Etotal =120.725 grad(E)=0.316 E(BOND)=28.695 E(ANGL)=38.754 | | E(DIHE)=9.134 E(IMPR)=21.415 E(VDW )=51.890 E(ELEC)=95.650 | | E(HARM)=0.000 E(CDIH)=2.758 E(NCS )=0.000 E(NOE )=7.412 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 23.09673 -7.96755 -2.70750 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 3977 SELRPN: 695 atoms have been selected out of 3977 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 3977 SELRPN: 695 atoms have been selected out of 3977 SELRPN: 695 atoms have been selected out of 3977 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 3977 atoms have been selected out of 3977 SELRPN: 3977 atoms have been selected out of 3977 SELRPN: 3977 atoms have been selected out of 3977 SELRPN: 3977 atoms have been selected out of 3977 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 3977 SELRPN: 7 atoms have been selected out of 3977 SELRPN: 7 atoms have been selected out of 3977 SELRPN: 7 atoms have been selected out of 3977 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 3977 SELRPN: 8 atoms have been selected out of 3977 SELRPN: 8 atoms have been selected out of 3977 SELRPN: 8 atoms have been selected out of 3977 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 3977 SELRPN: 10 atoms have been selected out of 3977 SELRPN: 10 atoms have been selected out of 3977 SELRPN: 10 atoms have been selected out of 3977 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 3977 SELRPN: 3 atoms have been selected out of 3977 SELRPN: 3 atoms have been selected out of 3977 SELRPN: 3 atoms have been selected out of 3977 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 81 atoms have been selected out of 3977 SELRPN: 90 atoms have been selected out of 3977 SELRPN: 90 atoms have been selected out of 3977 SELRPN: 81 atoms have been selected out of 3977 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 89 atoms have been selected out of 3977 SELRPN: 90 atoms have been selected out of 3977 SELRPN: 90 atoms have been selected out of 3977 SELRPN: 90 atoms have been selected out of 3977 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 87 atoms have been selected out of 3977 SELRPN: 90 atoms have been selected out of 3977 SELRPN: 90 atoms have been selected out of 3977 SELRPN: 90 atoms have been selected out of 3977 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 90 atoms have been selected out of 3977 SELRPN: 90 atoms have been selected out of 3977 SELRPN: 90 atoms have been selected out of 3977 SELRPN: 90 atoms have been selected out of 3977 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 21 atoms have been selected out of 3977 SELRPN: 90 atoms have been selected out of 3977 SELRPN: 90 atoms have been selected out of 3977 SELRPN: 90 atoms have been selected out of 3977 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 3977 atoms have been selected out of 3977 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 3977 atoms have been selected out of 3977 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 3977 atoms have been selected out of 3977 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= 11931 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 23.09673 -7.96755 -2.70750 velocity [A/ps] : 0.09421 0.03169 -0.01897 ang. mom. [amu A/ps] :-107570.52020 60272.13408 -11419.57456 kin. ener. [Kcal/mol] : 2.43328 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 23.09673 -7.96755 -2.70750 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)=-3972.546 E(kin)=4505.770 temperature=380.087 | | Etotal =-8478.316 grad(E)=31.222 E(BOND)=1557.474 E(ANGL)=1434.766 | | E(DIHE)=1993.315 E(IMPR)=317.446 E(VDW )=322.062 E(ELEC)=-14162.104 | | E(HARM)=0.000 E(CDIH)=4.792 E(NCS )=0.000 E(NOE )=53.933 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 488956 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 488973 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 488897 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 488990 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-4337.963 E(kin)=4445.804 temperature=375.028 | | Etotal =-8783.768 grad(E)=30.982 E(BOND)=1541.901 E(ANGL)=1260.371 | | E(DIHE)=2002.584 E(IMPR)=250.391 E(VDW )=370.912 E(ELEC)=-14287.098 | | E(HARM)=0.000 E(CDIH)=8.376 E(NCS )=0.000 E(NOE )=68.794 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4177.558 E(kin)=4490.855 temperature=378.828 | | Etotal =-8668.413 grad(E)=30.607 E(BOND)=1548.012 E(ANGL)=1311.897 | | E(DIHE)=2009.152 E(IMPR)=262.635 E(VDW )=297.439 E(ELEC)=-14162.054 | | E(HARM)=0.000 E(CDIH)=7.792 E(NCS )=0.000 E(NOE )=56.712 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=96.297 E(kin)=43.278 temperature=3.651 | | Etotal =99.308 grad(E)=0.533 E(BOND)=33.696 E(ANGL)=47.700 | | E(DIHE)=9.928 E(IMPR)=15.941 E(VDW )=40.537 E(ELEC)=81.751 | | E(HARM)=0.000 E(CDIH)=2.451 E(NCS )=0.000 E(NOE )=5.197 | | 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 488907 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 489065 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 489365 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-4577.154 E(kin)=4468.899 temperature=376.976 | | Etotal =-9046.053 grad(E)=29.926 E(BOND)=1496.045 E(ANGL)=1227.990 | | E(DIHE)=2003.398 E(IMPR)=256.346 E(VDW )=418.212 E(ELEC)=-14501.305 | | E(HARM)=0.000 E(CDIH)=6.623 E(NCS )=0.000 E(NOE )=46.639 | | 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)=-4481.757 E(kin)=4474.006 temperature=377.407 | | Etotal =-8955.763 grad(E)=30.097 E(BOND)=1530.811 E(ANGL)=1254.846 | | E(DIHE)=2000.740 E(IMPR)=249.460 E(VDW )=406.768 E(ELEC)=-14455.987 | | E(HARM)=0.000 E(CDIH)=6.622 E(NCS )=0.000 E(NOE )=50.977 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=79.697 E(kin)=41.096 temperature=3.467 | | Etotal =84.062 grad(E)=0.491 E(BOND)=30.704 E(ANGL)=25.829 | | E(DIHE)=8.091 E(IMPR)=9.799 E(VDW )=13.233 E(ELEC)=70.610 | | E(HARM)=0.000 E(CDIH)=2.433 E(NCS )=0.000 E(NOE )=6.237 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-4329.658 E(kin)=4482.431 temperature=378.118 | | Etotal =-8812.088 grad(E)=30.352 E(BOND)=1539.412 E(ANGL)=1283.372 | | E(DIHE)=2004.946 E(IMPR)=256.047 E(VDW )=352.103 E(ELEC)=-14309.020 | | E(HARM)=0.000 E(CDIH)=7.207 E(NCS )=0.000 E(NOE )=53.845 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=175.917 E(kin)=43.034 temperature=3.630 | | Etotal =170.607 grad(E)=0.573 E(BOND)=33.362 E(ANGL)=47.801 | | E(DIHE)=9.985 E(IMPR)=14.781 E(VDW )=62.429 E(ELEC)=165.631 | | E(HARM)=0.000 E(CDIH)=2.511 E(NCS )=0.000 E(NOE )=6.417 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 489573 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 489967 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 490417 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 490891 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-4609.062 E(kin)=4484.747 temperature=378.313 | | Etotal =-9093.809 grad(E)=29.645 E(BOND)=1481.392 E(ANGL)=1216.497 | | E(DIHE)=1990.901 E(IMPR)=241.903 E(VDW )=493.998 E(ELEC)=-14589.458 | | E(HARM)=0.000 E(CDIH)=3.833 E(NCS )=0.000 E(NOE )=67.125 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4582.158 E(kin)=4448.809 temperature=375.282 | | Etotal =-9030.967 grad(E)=30.051 E(BOND)=1519.754 E(ANGL)=1251.470 | | E(DIHE)=1995.893 E(IMPR)=251.945 E(VDW )=475.803 E(ELEC)=-14589.123 | | E(HARM)=0.000 E(CDIH)=7.972 E(NCS )=0.000 E(NOE )=55.319 | | 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)=19.453 E(kin)=32.455 temperature=2.738 | | Etotal =38.162 grad(E)=0.340 E(BOND)=25.478 E(ANGL)=28.334 | | E(DIHE)=7.067 E(IMPR)=9.073 E(VDW )=27.631 E(ELEC)=28.126 | | E(HARM)=0.000 E(CDIH)=3.225 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 150 steps ----------------------------- | E(kin)+E(total)=-4413.824 E(kin)=4471.224 temperature=377.172 | | Etotal =-8885.048 grad(E)=30.252 E(BOND)=1532.859 E(ANGL)=1272.738 | | E(DIHE)=2001.928 E(IMPR)=254.680 E(VDW )=393.336 E(ELEC)=-14402.388 | | E(HARM)=0.000 E(CDIH)=7.462 E(NCS )=0.000 E(NOE )=54.336 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=186.883 E(kin)=42.859 temperature=3.615 | | Etotal =174.746 grad(E)=0.527 E(BOND)=32.315 E(ANGL)=44.912 | | E(DIHE)=10.066 E(IMPR)=13.298 E(VDW )=79.076 E(ELEC)=189.705 | | E(HARM)=0.000 E(CDIH)=2.793 E(NCS )=0.000 E(NOE )=6.575 | | 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 491545 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 492019 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 492602 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 493308 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-4698.650 E(kin)=4488.896 temperature=378.663 | | Etotal =-9187.546 grad(E)=29.434 E(BOND)=1444.884 E(ANGL)=1252.572 | | E(DIHE)=2015.824 E(IMPR)=255.909 E(VDW )=456.947 E(ELEC)=-14674.302 | | E(HARM)=0.000 E(CDIH)=4.241 E(NCS )=0.000 E(NOE )=56.379 | | 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)=-4657.244 E(kin)=4456.258 temperature=375.910 | | Etotal =-9113.502 grad(E)=29.984 E(BOND)=1509.732 E(ANGL)=1243.638 | | E(DIHE)=1999.923 E(IMPR)=246.250 E(VDW )=439.643 E(ELEC)=-14612.951 | | E(HARM)=0.000 E(CDIH)=7.873 E(NCS )=0.000 E(NOE )=52.391 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=29.975 E(kin)=27.540 temperature=2.323 | | Etotal =38.688 grad(E)=0.250 E(BOND)=27.095 E(ANGL)=24.899 | | E(DIHE)=8.085 E(IMPR)=13.509 E(VDW )=11.430 E(ELEC)=42.055 | | E(HARM)=0.000 E(CDIH)=2.994 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 200 steps ----------------------------- | E(kin)+E(total)=-4474.679 E(kin)=4467.482 temperature=376.857 | | Etotal =-8942.161 grad(E)=30.185 E(BOND)=1527.077 E(ANGL)=1265.463 | | E(DIHE)=2001.427 E(IMPR)=252.572 E(VDW )=404.913 E(ELEC)=-14455.029 | | E(HARM)=0.000 E(CDIH)=7.565 E(NCS )=0.000 E(NOE )=53.850 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=193.723 E(kin)=40.116 temperature=3.384 | | Etotal =181.830 grad(E)=0.487 E(BOND)=32.666 E(ANGL)=42.738 | | E(DIHE)=9.648 E(IMPR)=13.841 E(VDW )=71.586 E(ELEC)=189.067 | | E(HARM)=0.000 E(CDIH)=2.850 E(NCS )=0.000 E(NOE )=6.119 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 23.09673 -7.96755 -2.70750 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 3977 SELRPN: 695 atoms have been selected out of 3977 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 3977 SELRPN: 695 atoms have been selected out of 3977 SELRPN: 695 atoms have been selected out of 3977 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 3977 atoms have been selected out of 3977 SELRPN: 3977 atoms have been selected out of 3977 SELRPN: 3977 atoms have been selected out of 3977 SELRPN: 3977 atoms have been selected out of 3977 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 3977 SELRPN: 7 atoms have been selected out of 3977 SELRPN: 7 atoms have been selected out of 3977 SELRPN: 7 atoms have been selected out of 3977 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 3977 SELRPN: 8 atoms have been selected out of 3977 SELRPN: 8 atoms have been selected out of 3977 SELRPN: 8 atoms have been selected out of 3977 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 3977 SELRPN: 10 atoms have been selected out of 3977 SELRPN: 10 atoms have been selected out of 3977 SELRPN: 10 atoms have been selected out of 3977 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 3977 SELRPN: 3 atoms have been selected out of 3977 SELRPN: 3 atoms have been selected out of 3977 SELRPN: 3 atoms have been selected out of 3977 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 81 atoms have been selected out of 3977 SELRPN: 90 atoms have been selected out of 3977 SELRPN: 90 atoms have been selected out of 3977 SELRPN: 81 atoms have been selected out of 3977 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 89 atoms have been selected out of 3977 SELRPN: 90 atoms have been selected out of 3977 SELRPN: 90 atoms have been selected out of 3977 SELRPN: 90 atoms have been selected out of 3977 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 87 atoms have been selected out of 3977 SELRPN: 90 atoms have been selected out of 3977 SELRPN: 90 atoms have been selected out of 3977 SELRPN: 90 atoms have been selected out of 3977 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 90 atoms have been selected out of 3977 SELRPN: 90 atoms have been selected out of 3977 SELRPN: 90 atoms have been selected out of 3977 SELRPN: 90 atoms have been selected out of 3977 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 21 atoms have been selected out of 3977 SELRPN: 90 atoms have been selected out of 3977 SELRPN: 90 atoms have been selected out of 3977 SELRPN: 90 atoms have been selected out of 3977 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 3977 atoms have been selected out of 3977 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 3977 atoms have been selected out of 3977 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 3977 atoms have been selected out of 3977 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= 11931 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 23.09673 -7.96755 -2.70750 velocity [A/ps] : -0.00788 -0.03303 -0.02182 ang. mom. [amu A/ps] :-145825.53320 271566.57776 122309.56978 kin. ener. [Kcal/mol] : 0.38727 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 23.09673 -7.96755 -2.70750 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)=-4914.540 E(kin)=4154.769 temperature=350.478 | | Etotal =-9069.309 grad(E)=29.393 E(BOND)=1421.576 E(ANGL)=1291.753 | | E(DIHE)=2015.824 E(IMPR)=358.272 E(VDW )=456.947 E(ELEC)=-14674.302 | | E(HARM)=0.000 E(CDIH)=4.241 E(NCS )=0.000 E(NOE )=56.379 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 493325 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 493259 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 493305 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-5247.093 E(kin)=4140.714 temperature=349.292 | | Etotal =-9387.806 grad(E)=29.045 E(BOND)=1427.862 E(ANGL)=1210.134 | | E(DIHE)=2008.449 E(IMPR)=254.131 E(VDW )=453.044 E(ELEC)=-14812.819 | | E(HARM)=0.000 E(CDIH)=7.900 E(NCS )=0.000 E(NOE )=63.493 | | 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)=-5093.774 E(kin)=4189.755 temperature=353.429 | | Etotal =-9283.530 grad(E)=29.196 E(BOND)=1454.457 E(ANGL)=1256.826 | | E(DIHE)=2009.247 E(IMPR)=255.552 E(VDW )=442.063 E(ELEC)=-14760.442 | | E(HARM)=0.000 E(CDIH)=7.838 E(NCS )=0.000 E(NOE )=50.930 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=108.194 E(kin)=30.241 temperature=2.551 | | Etotal =103.900 grad(E)=0.298 E(BOND)=28.624 E(ANGL)=43.588 | | E(DIHE)=5.370 E(IMPR)=26.860 E(VDW )=22.421 E(ELEC)=56.647 | | E(HARM)=0.000 E(CDIH)=2.894 E(NCS )=0.000 E(NOE )=10.747 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 493417 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 493522 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 493513 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 493892 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-5309.445 E(kin)=4144.569 temperature=349.617 | | Etotal =-9454.015 grad(E)=29.040 E(BOND)=1442.438 E(ANGL)=1223.037 | | E(DIHE)=2011.117 E(IMPR)=235.765 E(VDW )=493.316 E(ELEC)=-14912.348 | | E(HARM)=0.000 E(CDIH)=10.312 E(NCS )=0.000 E(NOE )=42.347 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5252.050 E(kin)=4157.342 temperature=350.695 | | Etotal =-9409.392 grad(E)=28.918 E(BOND)=1433.882 E(ANGL)=1215.262 | | E(DIHE)=2003.543 E(IMPR)=245.693 E(VDW )=447.396 E(ELEC)=-14816.973 | | E(HARM)=0.000 E(CDIH)=8.622 E(NCS )=0.000 E(NOE )=53.182 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=25.262 E(kin)=28.617 temperature=2.414 | | Etotal =42.594 grad(E)=0.290 E(BOND)=23.982 E(ANGL)=25.932 | | E(DIHE)=7.032 E(IMPR)=8.822 E(VDW )=26.765 E(ELEC)=43.081 | | E(HARM)=0.000 E(CDIH)=2.386 E(NCS )=0.000 E(NOE )=3.801 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-5172.912 E(kin)=4173.549 temperature=352.062 | | Etotal =-9346.461 grad(E)=29.057 E(BOND)=1444.169 E(ANGL)=1236.044 | | E(DIHE)=2006.395 E(IMPR)=250.622 E(VDW )=444.729 E(ELEC)=-14788.707 | | E(HARM)=0.000 E(CDIH)=8.230 E(NCS )=0.000 E(NOE )=52.056 | | 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 100 steps ----------------------- | E(kin)+E(total)=111.511 E(kin)=33.606 temperature=2.835 | | Etotal =101.317 grad(E)=0.325 E(BOND)=28.338 E(ANGL)=41.450 | | E(DIHE)=6.876 E(IMPR)=20.590 E(VDW )=24.832 E(ELEC)=57.718 | | E(HARM)=0.000 E(CDIH)=2.681 E(NCS )=0.000 E(NOE )=8.139 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 494491 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 494882 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 495394 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-5366.413 E(kin)=4099.633 temperature=345.827 | | Etotal =-9466.046 grad(E)=28.772 E(BOND)=1443.503 E(ANGL)=1165.011 | | E(DIHE)=1997.986 E(IMPR)=220.332 E(VDW )=513.780 E(ELEC)=-14886.145 | | E(HARM)=0.000 E(CDIH)=8.841 E(NCS )=0.000 E(NOE )=70.647 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5369.484 E(kin)=4154.997 temperature=350.497 | | Etotal =-9524.481 grad(E)=28.631 E(BOND)=1423.118 E(ANGL)=1187.124 | | E(DIHE)=1996.790 E(IMPR)=233.023 E(VDW )=467.997 E(ELEC)=-14895.956 | | E(HARM)=0.000 E(CDIH)=9.290 E(NCS )=0.000 E(NOE )=54.133 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=27.409 E(kin)=37.466 temperature=3.160 | | Etotal =39.075 grad(E)=0.300 E(BOND)=26.063 E(ANGL)=21.455 | | E(DIHE)=6.477 E(IMPR)=10.747 E(VDW )=14.525 E(ELEC)=26.662 | | E(HARM)=0.000 E(CDIH)=2.341 E(NCS )=0.000 E(NOE )=6.813 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-5238.436 E(kin)=4167.365 temperature=351.540 | | Etotal =-9405.801 grad(E)=28.915 E(BOND)=1437.152 E(ANGL)=1219.737 | | E(DIHE)=2003.193 E(IMPR)=244.756 E(VDW )=452.485 E(ELEC)=-14824.457 | | E(HARM)=0.000 E(CDIH)=8.583 E(NCS )=0.000 E(NOE )=52.748 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=130.870 E(kin)=36.018 temperature=3.038 | | Etotal =119.978 grad(E)=0.375 E(BOND)=29.330 E(ANGL)=42.786 | | E(DIHE)=8.124 E(IMPR)=19.747 E(VDW )=24.530 E(ELEC)=70.809 | | E(HARM)=0.000 E(CDIH)=2.621 E(NCS )=0.000 E(NOE )=7.784 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 495857 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 496424 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 497099 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 497770 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-5329.244 E(kin)=4125.371 temperature=347.998 | | Etotal =-9454.615 grad(E)=28.425 E(BOND)=1451.331 E(ANGL)=1198.281 | | E(DIHE)=2016.749 E(IMPR)=244.928 E(VDW )=484.454 E(ELEC)=-14907.680 | | E(HARM)=0.000 E(CDIH)=8.348 E(NCS )=0.000 E(NOE )=48.975 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5345.669 E(kin)=4144.574 temperature=349.618 | | Etotal =-9490.243 grad(E)=28.606 E(BOND)=1422.590 E(ANGL)=1197.364 | | E(DIHE)=2010.319 E(IMPR)=232.861 E(VDW )=501.409 E(ELEC)=-14914.475 | | E(HARM)=0.000 E(CDIH)=7.807 E(NCS )=0.000 E(NOE )=51.881 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=14.312 E(kin)=29.491 temperature=2.488 | | Etotal =31.543 grad(E)=0.236 E(BOND)=21.360 E(ANGL)=16.227 | | E(DIHE)=12.846 E(IMPR)=6.776 E(VDW )=32.803 E(ELEC)=26.792 | | E(HARM)=0.000 E(CDIH)=2.166 E(NCS )=0.000 E(NOE )=7.315 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-5265.244 E(kin)=4161.667 temperature=351.060 | | Etotal =-9426.911 grad(E)=28.838 E(BOND)=1433.512 E(ANGL)=1214.144 | | E(DIHE)=2004.975 E(IMPR)=241.782 E(VDW )=464.716 E(ELEC)=-14846.961 | | E(HARM)=0.000 E(CDIH)=8.389 E(NCS )=0.000 E(NOE )=52.531 | | 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 200 steps ----------------------- | E(kin)+E(total)=122.689 E(kin)=35.886 temperature=3.027 | | Etotal =111.274 grad(E)=0.371 E(BOND)=28.267 E(ANGL)=39.149 | | E(DIHE)=10.014 E(IMPR)=18.179 E(VDW )=34.192 E(ELEC)=73.887 | | E(HARM)=0.000 E(CDIH)=2.537 E(NCS )=0.000 E(NOE )=7.679 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 23.09673 -7.96755 -2.70750 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 3977 SELRPN: 695 atoms have been selected out of 3977 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 3977 SELRPN: 695 atoms have been selected out of 3977 SELRPN: 695 atoms have been selected out of 3977 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 3977 atoms have been selected out of 3977 SELRPN: 3977 atoms have been selected out of 3977 SELRPN: 3977 atoms have been selected out of 3977 SELRPN: 3977 atoms have been selected out of 3977 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 3977 SELRPN: 7 atoms have been selected out of 3977 SELRPN: 7 atoms have been selected out of 3977 SELRPN: 7 atoms have been selected out of 3977 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 3977 SELRPN: 8 atoms have been selected out of 3977 SELRPN: 8 atoms have been selected out of 3977 SELRPN: 8 atoms have been selected out of 3977 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 3977 SELRPN: 10 atoms have been selected out of 3977 SELRPN: 10 atoms have been selected out of 3977 SELRPN: 10 atoms have been selected out of 3977 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 3977 SELRPN: 3 atoms have been selected out of 3977 SELRPN: 3 atoms have been selected out of 3977 SELRPN: 3 atoms have been selected out of 3977 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 81 atoms have been selected out of 3977 SELRPN: 90 atoms have been selected out of 3977 SELRPN: 90 atoms have been selected out of 3977 SELRPN: 81 atoms have been selected out of 3977 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 89 atoms have been selected out of 3977 SELRPN: 90 atoms have been selected out of 3977 SELRPN: 90 atoms have been selected out of 3977 SELRPN: 90 atoms have been selected out of 3977 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 87 atoms have been selected out of 3977 SELRPN: 90 atoms have been selected out of 3977 SELRPN: 90 atoms have been selected out of 3977 SELRPN: 90 atoms have been selected out of 3977 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 90 atoms have been selected out of 3977 SELRPN: 90 atoms have been selected out of 3977 SELRPN: 90 atoms have been selected out of 3977 SELRPN: 90 atoms have been selected out of 3977 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 21 atoms have been selected out of 3977 SELRPN: 90 atoms have been selected out of 3977 SELRPN: 90 atoms have been selected out of 3977 SELRPN: 90 atoms have been selected out of 3977 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 3977 atoms have been selected out of 3977 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 3977 atoms have been selected out of 3977 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 3977 atoms have been selected out of 3977 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= 11931 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 23.09673 -7.96755 -2.70750 velocity [A/ps] : 0.03507 -0.05187 -0.00802 ang. mom. [amu A/ps] : 106552.17080 25353.17852 -28212.45992 kin. ener. [Kcal/mol] : 0.94695 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 23.09673 -7.96755 -2.70750 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)=-5505.974 E(kin)=3839.368 temperature=323.872 | | Etotal =-9345.342 grad(E)=28.460 E(BOND)=1425.921 E(ANGL)=1234.992 | | E(DIHE)=2016.749 E(IMPR)=342.899 E(VDW )=484.454 E(ELEC)=-14907.680 | | E(HARM)=0.000 E(CDIH)=8.348 E(NCS )=0.000 E(NOE )=48.975 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 497846 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 498008 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 498204 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-5913.158 E(kin)=3825.388 temperature=322.693 | | Etotal =-9738.546 grad(E)=27.747 E(BOND)=1433.281 E(ANGL)=1137.435 | | E(DIHE)=2000.929 E(IMPR)=227.513 E(VDW )=523.689 E(ELEC)=-15135.810 | | E(HARM)=0.000 E(CDIH)=12.088 E(NCS )=0.000 E(NOE )=62.328 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5744.917 E(kin)=3902.060 temperature=329.160 | | Etotal =-9646.976 grad(E)=27.903 E(BOND)=1393.789 E(ANGL)=1148.974 | | E(DIHE)=2011.439 E(IMPR)=259.882 E(VDW )=489.775 E(ELEC)=-15014.613 | | E(HARM)=0.000 E(CDIH)=8.239 E(NCS )=0.000 E(NOE )=55.538 | | 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 50 steps ----------------------- | E(kin)+E(total)=123.936 E(kin)=30.557 temperature=2.578 | | Etotal =107.473 grad(E)=0.244 E(BOND)=32.686 E(ANGL)=20.013 | | E(DIHE)=11.503 E(IMPR)=28.025 E(VDW )=24.029 E(ELEC)=68.700 | | E(HARM)=0.000 E(CDIH)=2.212 E(NCS )=0.000 E(NOE )=5.005 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 498542 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 499030 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 499521 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-6009.034 E(kin)=3877.473 temperature=327.086 | | Etotal =-9886.507 grad(E)=27.520 E(BOND)=1399.221 E(ANGL)=1123.509 | | E(DIHE)=2011.877 E(IMPR)=234.996 E(VDW )=624.571 E(ELEC)=-15344.496 | | E(HARM)=0.000 E(CDIH)=8.843 E(NCS )=0.000 E(NOE )=54.972 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5962.707 E(kin)=3865.871 temperature=326.108 | | Etotal =-9828.578 grad(E)=27.528 E(BOND)=1375.636 E(ANGL)=1116.101 | | E(DIHE)=2004.578 E(IMPR)=232.197 E(VDW )=556.627 E(ELEC)=-15177.528 | | E(HARM)=0.000 E(CDIH)=8.708 E(NCS )=0.000 E(NOE )=55.102 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=35.450 E(kin)=18.901 temperature=1.594 | | Etotal =37.910 grad(E)=0.106 E(BOND)=30.546 E(ANGL)=27.036 | | E(DIHE)=6.196 E(IMPR)=10.695 E(VDW )=40.392 E(ELEC)=67.976 | | E(HARM)=0.000 E(CDIH)=2.814 E(NCS )=0.000 E(NOE )=5.511 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-5853.812 E(kin)=3883.965 temperature=327.634 | | Etotal =-9737.777 grad(E)=27.716 E(BOND)=1384.713 E(ANGL)=1132.537 | | E(DIHE)=2008.009 E(IMPR)=246.040 E(VDW )=523.201 E(ELEC)=-15096.071 | | E(HARM)=0.000 E(CDIH)=8.474 E(NCS )=0.000 E(NOE )=55.320 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=142.009 E(kin)=31.191 temperature=2.631 | | Etotal =121.403 grad(E)=0.265 E(BOND)=32.911 E(ANGL)=28.912 | | E(DIHE)=9.855 E(IMPR)=25.328 E(VDW )=47.135 E(ELEC)=106.327 | | E(HARM)=0.000 E(CDIH)=2.542 E(NCS )=0.000 E(NOE )=5.268 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 500029 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 500697 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 501013 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 501534 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-6035.485 E(kin)=3879.449 temperature=327.253 | | Etotal =-9914.934 grad(E)=27.265 E(BOND)=1360.390 E(ANGL)=1150.596 | | E(DIHE)=2037.927 E(IMPR)=230.418 E(VDW )=466.497 E(ELEC)=-15220.684 | | E(HARM)=0.000 E(CDIH)=7.088 E(NCS )=0.000 E(NOE )=52.835 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6058.028 E(kin)=3856.055 temperature=325.280 | | Etotal =-9914.083 grad(E)=27.333 E(BOND)=1360.289 E(ANGL)=1117.043 | | E(DIHE)=2014.165 E(IMPR)=237.470 E(VDW )=572.072 E(ELEC)=-15273.516 | | E(HARM)=0.000 E(CDIH)=6.720 E(NCS )=0.000 E(NOE )=51.675 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=18.562 E(kin)=24.719 temperature=2.085 | | Etotal =24.645 grad(E)=0.118 E(BOND)=23.450 E(ANGL)=18.803 | | E(DIHE)=12.427 E(IMPR)=5.829 E(VDW )=46.908 E(ELEC)=55.530 | | E(HARM)=0.000 E(CDIH)=3.211 E(NCS )=0.000 E(NOE )=3.091 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-5921.884 E(kin)=3874.662 temperature=326.849 | | Etotal =-9796.546 grad(E)=27.588 E(BOND)=1376.571 E(ANGL)=1127.373 | | E(DIHE)=2010.061 E(IMPR)=243.183 E(VDW )=539.491 E(ELEC)=-15155.219 | | E(HARM)=0.000 E(CDIH)=7.889 E(NCS )=0.000 E(NOE )=54.105 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=151.086 E(kin)=32.021 temperature=2.701 | | Etotal =130.137 grad(E)=0.290 E(BOND)=32.217 E(ANGL)=26.990 | | E(DIHE)=11.165 E(IMPR)=21.338 E(VDW )=52.396 E(ELEC)=124.748 | | E(HARM)=0.000 E(CDIH)=2.903 E(NCS )=0.000 E(NOE )=4.964 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 502062 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 502613 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 503106 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-6076.162 E(kin)=3858.545 temperature=325.490 | | Etotal =-9934.706 grad(E)=27.344 E(BOND)=1429.171 E(ANGL)=1094.468 | | E(DIHE)=2020.030 E(IMPR)=229.895 E(VDW )=561.537 E(ELEC)=-15330.105 | | E(HARM)=0.000 E(CDIH)=8.420 E(NCS )=0.000 E(NOE )=51.876 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6050.614 E(kin)=3857.389 temperature=325.392 | | Etotal =-9908.003 grad(E)=27.382 E(BOND)=1368.833 E(ANGL)=1126.961 | | E(DIHE)=2027.104 E(IMPR)=231.707 E(VDW )=544.594 E(ELEC)=-15268.522 | | E(HARM)=0.000 E(CDIH)=6.390 E(NCS )=0.000 E(NOE )=54.929 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=18.386 E(kin)=26.552 temperature=2.240 | | Etotal =31.589 grad(E)=0.178 E(BOND)=32.087 E(ANGL)=21.886 | | E(DIHE)=8.105 E(IMPR)=8.144 E(VDW )=41.829 E(ELEC)=64.192 | | E(HARM)=0.000 E(CDIH)=1.848 E(NCS )=0.000 E(NOE )=9.517 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-5954.066 E(kin)=3870.344 temperature=326.485 | | Etotal =-9824.410 grad(E)=27.537 E(BOND)=1374.637 E(ANGL)=1127.270 | | E(DIHE)=2014.322 E(IMPR)=240.314 E(VDW )=540.767 E(ELEC)=-15183.545 | | E(HARM)=0.000 E(CDIH)=7.514 E(NCS )=0.000 E(NOE )=54.311 | | 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 200 steps ----------------------- | E(kin)+E(total)=142.520 E(kin)=31.642 temperature=2.669 | | Etotal =123.614 grad(E)=0.281 E(BOND)=32.359 E(ANGL)=25.810 | | E(DIHE)=12.821 E(IMPR)=19.564 E(VDW )=50.013 E(ELEC)=122.917 | | E(HARM)=0.000 E(CDIH)=2.756 E(NCS )=0.000 E(NOE )=6.423 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 23.09673 -7.96755 -2.70750 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 3977 SELRPN: 695 atoms have been selected out of 3977 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 3977 SELRPN: 695 atoms have been selected out of 3977 SELRPN: 695 atoms have been selected out of 3977 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 3977 atoms have been selected out of 3977 SELRPN: 3977 atoms have been selected out of 3977 SELRPN: 3977 atoms have been selected out of 3977 SELRPN: 3977 atoms have been selected out of 3977 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 3977 SELRPN: 7 atoms have been selected out of 3977 SELRPN: 7 atoms have been selected out of 3977 SELRPN: 7 atoms have been selected out of 3977 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 3977 SELRPN: 8 atoms have been selected out of 3977 SELRPN: 8 atoms have been selected out of 3977 SELRPN: 8 atoms have been selected out of 3977 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 3977 SELRPN: 10 atoms have been selected out of 3977 SELRPN: 10 atoms have been selected out of 3977 SELRPN: 10 atoms have been selected out of 3977 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 3977 SELRPN: 3 atoms have been selected out of 3977 SELRPN: 3 atoms have been selected out of 3977 SELRPN: 3 atoms have been selected out of 3977 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 81 atoms have been selected out of 3977 SELRPN: 90 atoms have been selected out of 3977 SELRPN: 90 atoms have been selected out of 3977 SELRPN: 81 atoms have been selected out of 3977 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 89 atoms have been selected out of 3977 SELRPN: 90 atoms have been selected out of 3977 SELRPN: 90 atoms have been selected out of 3977 SELRPN: 90 atoms have been selected out of 3977 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 87 atoms have been selected out of 3977 SELRPN: 90 atoms have been selected out of 3977 SELRPN: 90 atoms have been selected out of 3977 SELRPN: 90 atoms have been selected out of 3977 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 90 atoms have been selected out of 3977 SELRPN: 90 atoms have been selected out of 3977 SELRPN: 90 atoms have been selected out of 3977 SELRPN: 90 atoms have been selected out of 3977 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 21 atoms have been selected out of 3977 SELRPN: 90 atoms have been selected out of 3977 SELRPN: 90 atoms have been selected out of 3977 SELRPN: 90 atoms have been selected out of 3977 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 3977 atoms have been selected out of 3977 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 3977 atoms have been selected out of 3977 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 3977 atoms have been selected out of 3977 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= 11931 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 23.09673 -7.96755 -2.70750 velocity [A/ps] : 0.05857 0.02607 0.02656 ang. mom. [amu A/ps] : -35010.24422 194804.89900 9661.78760 kin. ener. [Kcal/mol] : 1.14416 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 23.09673 -7.96755 -2.70750 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)=-6252.956 E(kin)=3580.958 temperature=302.074 | | Etotal =-9833.915 grad(E)=27.464 E(BOND)=1406.087 E(ANGL)=1128.692 | | E(DIHE)=2020.030 E(IMPR)=319.547 E(VDW )=561.537 E(ELEC)=-15330.105 | | E(HARM)=0.000 E(CDIH)=8.420 E(NCS )=0.000 E(NOE )=51.876 | | 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 503751 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 503934 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 504086 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-6678.712 E(kin)=3567.410 temperature=300.931 | | Etotal =-10246.122 grad(E)=26.333 E(BOND)=1304.407 E(ANGL)=1054.294 | | E(DIHE)=2028.115 E(IMPR)=217.884 E(VDW )=572.777 E(ELEC)=-15483.006 | | E(HARM)=0.000 E(CDIH)=5.578 E(NCS )=0.000 E(NOE )=53.830 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6527.945 E(kin)=3608.015 temperature=304.356 | | Etotal =-10135.959 grad(E)=26.807 E(BOND)=1312.206 E(ANGL)=1072.984 | | E(DIHE)=2032.976 E(IMPR)=245.169 E(VDW )=598.029 E(ELEC)=-15461.817 | | E(HARM)=0.000 E(CDIH)=6.945 E(NCS )=0.000 E(NOE )=57.549 | | 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)=138.391 E(kin)=39.872 temperature=3.363 | | Etotal =115.670 grad(E)=0.284 E(BOND)=36.623 E(ANGL)=32.052 | | E(DIHE)=4.876 E(IMPR)=16.059 E(VDW )=19.665 E(ELEC)=73.239 | | E(HARM)=0.000 E(CDIH)=2.582 E(NCS )=0.000 E(NOE )=8.423 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 504174 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 504467 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 504207 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-6672.673 E(kin)=3594.836 temperature=303.244 | | Etotal =-10267.510 grad(E)=26.481 E(BOND)=1325.307 E(ANGL)=1037.925 | | E(DIHE)=2031.661 E(IMPR)=213.657 E(VDW )=617.527 E(ELEC)=-15557.256 | | E(HARM)=0.000 E(CDIH)=11.400 E(NCS )=0.000 E(NOE )=52.268 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6670.864 E(kin)=3556.144 temperature=299.980 | | Etotal =-10227.008 grad(E)=26.557 E(BOND)=1302.116 E(ANGL)=1047.518 | | E(DIHE)=2023.310 E(IMPR)=225.803 E(VDW )=597.708 E(ELEC)=-15483.315 | | E(HARM)=0.000 E(CDIH)=7.430 E(NCS )=0.000 E(NOE )=52.421 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=14.270 E(kin)=23.689 temperature=1.998 | | Etotal =25.814 grad(E)=0.158 E(BOND)=36.216 E(ANGL)=14.889 | | E(DIHE)=7.897 E(IMPR)=10.610 E(VDW )=32.891 E(ELEC)=55.138 | | E(HARM)=0.000 E(CDIH)=2.299 E(NCS )=0.000 E(NOE )=4.240 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-6599.404 E(kin)=3582.079 temperature=302.168 | | Etotal =-10181.484 grad(E)=26.682 E(BOND)=1307.161 E(ANGL)=1060.251 | | E(DIHE)=2028.143 E(IMPR)=235.486 E(VDW )=597.869 E(ELEC)=-15472.566 | | E(HARM)=0.000 E(CDIH)=7.188 E(NCS )=0.000 E(NOE )=54.985 | | 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 100 steps ----------------------- | E(kin)+E(total)=121.591 E(kin)=41.810 temperature=3.527 | | Etotal =95.370 grad(E)=0.261 E(BOND)=36.768 E(ANGL)=28.047 | | E(DIHE)=8.150 E(IMPR)=16.703 E(VDW )=27.097 E(ELEC)=65.708 | | E(HARM)=0.000 E(CDIH)=2.457 E(NCS )=0.000 E(NOE )=7.144 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 504376 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 504713 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 505047 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 505076 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-6689.212 E(kin)=3602.472 temperature=303.888 | | Etotal =-10291.684 grad(E)=26.194 E(BOND)=1335.338 E(ANGL)=1006.630 | | E(DIHE)=2009.040 E(IMPR)=225.543 E(VDW )=627.827 E(ELEC)=-15553.215 | | E(HARM)=0.000 E(CDIH)=3.816 E(NCS )=0.000 E(NOE )=53.337 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6711.787 E(kin)=3558.599 temperature=300.188 | | Etotal =-10270.386 grad(E)=26.507 E(BOND)=1296.378 E(ANGL)=1028.157 | | E(DIHE)=2022.294 E(IMPR)=209.014 E(VDW )=592.517 E(ELEC)=-15481.680 | | E(HARM)=0.000 E(CDIH)=7.197 E(NCS )=0.000 E(NOE )=55.736 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=19.910 E(kin)=27.266 temperature=2.300 | | Etotal =29.512 grad(E)=0.165 E(BOND)=32.665 E(ANGL)=22.407 | | E(DIHE)=6.343 E(IMPR)=7.622 E(VDW )=31.396 E(ELEC)=40.450 | | E(HARM)=0.000 E(CDIH)=1.681 E(NCS )=0.000 E(NOE )=4.667 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-6636.865 E(kin)=3574.253 temperature=301.508 | | Etotal =-10211.118 grad(E)=26.623 E(BOND)=1303.566 E(ANGL)=1049.553 | | E(DIHE)=2026.194 E(IMPR)=226.662 E(VDW )=596.085 E(ELEC)=-15475.604 | | E(HARM)=0.000 E(CDIH)=7.191 E(NCS )=0.000 E(NOE )=55.236 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=113.115 E(kin)=39.188 temperature=3.306 | | Etotal =90.057 grad(E)=0.248 E(BOND)=35.816 E(ANGL)=30.343 | | E(DIHE)=8.081 E(IMPR)=19.003 E(VDW )=28.713 E(ELEC)=58.671 | | E(HARM)=0.000 E(CDIH)=2.229 E(NCS )=0.000 E(NOE )=6.435 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 505660 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 506238 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 506644 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-6749.455 E(kin)=3569.722 temperature=301.126 | | Etotal =-10319.177 grad(E)=26.546 E(BOND)=1309.995 E(ANGL)=1038.461 | | E(DIHE)=1999.173 E(IMPR)=203.441 E(VDW )=584.413 E(ELEC)=-15513.060 | | E(HARM)=0.000 E(CDIH)=7.703 E(NCS )=0.000 E(NOE )=50.695 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6735.855 E(kin)=3563.491 temperature=300.600 | | Etotal =-10299.346 grad(E)=26.489 E(BOND)=1297.980 E(ANGL)=1030.332 | | E(DIHE)=2010.509 E(IMPR)=210.258 E(VDW )=604.738 E(ELEC)=-15515.861 | | E(HARM)=0.000 E(CDIH)=6.726 E(NCS )=0.000 E(NOE )=55.971 | | 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 50 steps ----------------------- | E(kin)+E(total)=19.955 E(kin)=25.759 temperature=2.173 | | Etotal =26.820 grad(E)=0.115 E(BOND)=33.818 E(ANGL)=20.930 | | E(DIHE)=4.334 E(IMPR)=8.250 E(VDW )=13.787 E(ELEC)=28.671 | | E(HARM)=0.000 E(CDIH)=1.974 E(NCS )=0.000 E(NOE )=3.412 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-6661.612 E(kin)=3571.562 temperature=301.281 | | Etotal =-10233.175 grad(E)=26.590 E(BOND)=1302.170 E(ANGL)=1044.748 | | E(DIHE)=2022.272 E(IMPR)=222.561 E(VDW )=598.248 E(ELEC)=-15485.668 | | E(HARM)=0.000 E(CDIH)=7.075 E(NCS )=0.000 E(NOE )=55.419 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=107.392 E(kin)=36.598 temperature=3.087 | | Etotal =87.875 grad(E)=0.230 E(BOND)=35.409 E(ANGL)=29.484 | | E(DIHE)=9.990 E(IMPR)=18.393 E(VDW )=26.075 E(ELEC)=55.597 | | E(HARM)=0.000 E(CDIH)=2.177 E(NCS )=0.000 E(NOE )=5.837 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 23.09673 -7.96755 -2.70750 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 3977 SELRPN: 695 atoms have been selected out of 3977 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 3977 SELRPN: 695 atoms have been selected out of 3977 SELRPN: 695 atoms have been selected out of 3977 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 3977 atoms have been selected out of 3977 SELRPN: 3977 atoms have been selected out of 3977 SELRPN: 3977 atoms have been selected out of 3977 SELRPN: 3977 atoms have been selected out of 3977 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 3977 SELRPN: 7 atoms have been selected out of 3977 SELRPN: 7 atoms have been selected out of 3977 SELRPN: 7 atoms have been selected out of 3977 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 3977 SELRPN: 8 atoms have been selected out of 3977 SELRPN: 8 atoms have been selected out of 3977 SELRPN: 8 atoms have been selected out of 3977 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 3977 SELRPN: 10 atoms have been selected out of 3977 SELRPN: 10 atoms have been selected out of 3977 SELRPN: 10 atoms have been selected out of 3977 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 3977 SELRPN: 3 atoms have been selected out of 3977 SELRPN: 3 atoms have been selected out of 3977 SELRPN: 3 atoms have been selected out of 3977 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 81 atoms have been selected out of 3977 SELRPN: 90 atoms have been selected out of 3977 SELRPN: 90 atoms have been selected out of 3977 SELRPN: 81 atoms have been selected out of 3977 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 89 atoms have been selected out of 3977 SELRPN: 90 atoms have been selected out of 3977 SELRPN: 90 atoms have been selected out of 3977 SELRPN: 90 atoms have been selected out of 3977 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 87 atoms have been selected out of 3977 SELRPN: 90 atoms have been selected out of 3977 SELRPN: 90 atoms have been selected out of 3977 SELRPN: 90 atoms have been selected out of 3977 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 90 atoms have been selected out of 3977 SELRPN: 90 atoms have been selected out of 3977 SELRPN: 90 atoms have been selected out of 3977 SELRPN: 90 atoms have been selected out of 3977 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 21 atoms have been selected out of 3977 SELRPN: 90 atoms have been selected out of 3977 SELRPN: 90 atoms have been selected out of 3977 SELRPN: 90 atoms have been selected out of 3977 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 3977 atoms have been selected out of 3977 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 3977 atoms have been selected out of 3977 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 3977 atoms have been selected out of 3977 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= 11931 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 23.09673 -7.96755 -2.70750 velocity [A/ps] : 0.02477 -0.00947 -0.04576 ang. mom. [amu A/ps] : 55911.16507 142793.10645 -13777.26738 kin. ener. [Kcal/mol] : 0.66472 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 23.09673 -7.96755 -2.70750 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)=-6983.674 E(kin)=3258.103 temperature=274.839 | | Etotal =-10241.777 grad(E)=26.738 E(BOND)=1288.084 E(ANGL)=1075.580 | | E(DIHE)=1999.173 E(IMPR)=265.635 E(VDW )=584.413 E(ELEC)=-15513.060 | | E(HARM)=0.000 E(CDIH)=7.703 E(NCS )=0.000 E(NOE )=50.695 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 507119 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 507603 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 507842 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-7292.699 E(kin)=3288.352 temperature=277.391 | | Etotal =-10581.051 grad(E)=25.579 E(BOND)=1248.394 E(ANGL)=943.777 | | E(DIHE)=2029.487 E(IMPR)=216.508 E(VDW )=570.507 E(ELEC)=-15642.819 | | E(HARM)=0.000 E(CDIH)=6.533 E(NCS )=0.000 E(NOE )=46.563 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7176.877 E(kin)=3297.856 temperature=278.192 | | Etotal =-10474.733 grad(E)=26.136 E(BOND)=1264.105 E(ANGL)=987.028 | | E(DIHE)=2014.254 E(IMPR)=210.773 E(VDW )=597.329 E(ELEC)=-15609.600 | | E(HARM)=0.000 E(CDIH)=6.780 E(NCS )=0.000 E(NOE )=54.597 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=103.578 E(kin)=30.329 temperature=2.558 | | Etotal =90.982 grad(E)=0.382 E(BOND)=23.941 E(ANGL)=34.535 | | E(DIHE)=12.982 E(IMPR)=16.127 E(VDW )=11.805 E(ELEC)=62.727 | | E(HARM)=0.000 E(CDIH)=1.489 E(NCS )=0.000 E(NOE )=5.150 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 508067 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 508558 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 509069 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-7402.298 E(kin)=3267.897 temperature=275.665 | | Etotal =-10670.195 grad(E)=25.698 E(BOND)=1242.091 E(ANGL)=941.351 | | E(DIHE)=2017.309 E(IMPR)=208.278 E(VDW )=573.643 E(ELEC)=-15711.280 | | E(HARM)=0.000 E(CDIH)=9.295 E(NCS )=0.000 E(NOE )=49.117 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7337.200 E(kin)=3273.820 temperature=276.165 | | Etotal =-10611.020 grad(E)=25.793 E(BOND)=1245.793 E(ANGL)=963.520 | | E(DIHE)=2021.180 E(IMPR)=203.947 E(VDW )=579.336 E(ELEC)=-15682.621 | | E(HARM)=0.000 E(CDIH)=5.746 E(NCS )=0.000 E(NOE )=52.078 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=43.096 E(kin)=26.724 temperature=2.254 | | Etotal =51.761 grad(E)=0.168 E(BOND)=23.290 E(ANGL)=23.994 | | E(DIHE)=5.759 E(IMPR)=6.677 E(VDW )=4.889 E(ELEC)=31.283 | | E(HARM)=0.000 E(CDIH)=2.105 E(NCS )=0.000 E(NOE )=5.964 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-7257.039 E(kin)=3285.838 temperature=277.179 | | Etotal =-10542.877 grad(E)=25.965 E(BOND)=1254.949 E(ANGL)=975.274 | | E(DIHE)=2017.717 E(IMPR)=207.360 E(VDW )=588.333 E(ELEC)=-15646.111 | | E(HARM)=0.000 E(CDIH)=6.263 E(NCS )=0.000 E(NOE )=53.338 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=112.777 E(kin)=31.007 temperature=2.616 | | Etotal =100.608 grad(E)=0.341 E(BOND)=25.330 E(ANGL)=31.974 | | E(DIHE)=10.623 E(IMPR)=12.806 E(VDW )=12.750 E(ELEC)=61.560 | | E(HARM)=0.000 E(CDIH)=1.895 E(NCS )=0.000 E(NOE )=5.713 | | 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 509992 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 510921 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 511651 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-7436.414 E(kin)=3277.446 temperature=276.471 | | Etotal =-10713.860 grad(E)=25.282 E(BOND)=1230.454 E(ANGL)=919.260 | | E(DIHE)=2021.477 E(IMPR)=212.301 E(VDW )=640.396 E(ELEC)=-15798.203 | | E(HARM)=0.000 E(CDIH)=4.107 E(NCS )=0.000 E(NOE )=56.347 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7408.430 E(kin)=3263.725 temperature=275.313 | | Etotal =-10672.155 grad(E)=25.676 E(BOND)=1236.794 E(ANGL)=951.943 | | E(DIHE)=2009.200 E(IMPR)=206.446 E(VDW )=609.497 E(ELEC)=-15745.925 | | E(HARM)=0.000 E(CDIH)=6.914 E(NCS )=0.000 E(NOE )=52.976 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=14.169 E(kin)=20.818 temperature=1.756 | | Etotal =25.472 grad(E)=0.179 E(BOND)=22.556 E(ANGL)=18.237 | | E(DIHE)=8.278 E(IMPR)=7.775 E(VDW )=15.873 E(ELEC)=34.195 | | E(HARM)=0.000 E(CDIH)=2.089 E(NCS )=0.000 E(NOE )=2.335 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-7307.503 E(kin)=3278.467 temperature=276.557 | | Etotal =-10585.970 grad(E)=25.868 E(BOND)=1248.897 E(ANGL)=967.497 | | E(DIHE)=2014.878 E(IMPR)=207.056 E(VDW )=595.387 E(ELEC)=-15679.382 | | E(HARM)=0.000 E(CDIH)=6.480 E(NCS )=0.000 E(NOE )=53.217 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=116.787 E(kin)=29.901 temperature=2.522 | | Etotal =103.336 grad(E)=0.327 E(BOND)=25.896 E(ANGL)=30.223 | | E(DIHE)=10.686 E(IMPR)=11.387 E(VDW )=17.085 E(ELEC)=71.625 | | E(HARM)=0.000 E(CDIH)=1.985 E(NCS )=0.000 E(NOE )=4.858 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 512523 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 513330 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 513978 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-7523.897 E(kin)=3282.974 temperature=276.937 | | Etotal =-10806.871 grad(E)=25.274 E(BOND)=1209.471 E(ANGL)=957.474 | | E(DIHE)=2003.826 E(IMPR)=194.705 E(VDW )=684.237 E(ELEC)=-15907.145 | | E(HARM)=0.000 E(CDIH)=5.725 E(NCS )=0.000 E(NOE )=44.836 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7472.204 E(kin)=3271.181 temperature=275.942 | | Etotal =-10743.386 grad(E)=25.543 E(BOND)=1228.056 E(ANGL)=970.755 | | E(DIHE)=2006.746 E(IMPR)=205.889 E(VDW )=671.480 E(ELEC)=-15890.694 | | E(HARM)=0.000 E(CDIH)=5.501 E(NCS )=0.000 E(NOE )=58.882 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=22.742 E(kin)=22.434 temperature=1.892 | | Etotal =34.227 grad(E)=0.321 E(BOND)=25.325 E(ANGL)=17.792 | | E(DIHE)=8.459 E(IMPR)=9.864 E(VDW )=15.817 E(ELEC)=45.730 | | E(HARM)=0.000 E(CDIH)=1.326 E(NCS )=0.000 E(NOE )=8.263 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-7348.678 E(kin)=3276.646 temperature=276.403 | | Etotal =-10625.324 grad(E)=25.787 E(BOND)=1243.687 E(ANGL)=968.312 | | E(DIHE)=2012.845 E(IMPR)=206.764 E(VDW )=614.411 E(ELEC)=-15732.210 | | E(HARM)=0.000 E(CDIH)=6.235 E(NCS )=0.000 E(NOE )=54.633 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=124.278 E(kin)=28.396 temperature=2.395 | | Etotal =113.788 grad(E)=0.355 E(BOND)=27.290 E(ANGL)=27.680 | | E(DIHE)=10.767 E(IMPR)=11.037 E(VDW )=36.974 E(ELEC)=112.884 | | E(HARM)=0.000 E(CDIH)=1.891 E(NCS )=0.000 E(NOE )=6.387 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 23.09673 -7.96755 -2.70750 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 3977 SELRPN: 695 atoms have been selected out of 3977 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 3977 SELRPN: 695 atoms have been selected out of 3977 SELRPN: 695 atoms have been selected out of 3977 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 3977 atoms have been selected out of 3977 SELRPN: 3977 atoms have been selected out of 3977 SELRPN: 3977 atoms have been selected out of 3977 SELRPN: 3977 atoms have been selected out of 3977 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 3977 SELRPN: 7 atoms have been selected out of 3977 SELRPN: 7 atoms have been selected out of 3977 SELRPN: 7 atoms have been selected out of 3977 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 3977 SELRPN: 8 atoms have been selected out of 3977 SELRPN: 8 atoms have been selected out of 3977 SELRPN: 8 atoms have been selected out of 3977 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 3977 SELRPN: 10 atoms have been selected out of 3977 SELRPN: 10 atoms have been selected out of 3977 SELRPN: 10 atoms have been selected out of 3977 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 3977 SELRPN: 3 atoms have been selected out of 3977 SELRPN: 3 atoms have been selected out of 3977 SELRPN: 3 atoms have been selected out of 3977 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 81 atoms have been selected out of 3977 SELRPN: 90 atoms have been selected out of 3977 SELRPN: 90 atoms have been selected out of 3977 SELRPN: 81 atoms have been selected out of 3977 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 89 atoms have been selected out of 3977 SELRPN: 90 atoms have been selected out of 3977 SELRPN: 90 atoms have been selected out of 3977 SELRPN: 90 atoms have been selected out of 3977 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 87 atoms have been selected out of 3977 SELRPN: 90 atoms have been selected out of 3977 SELRPN: 90 atoms have been selected out of 3977 SELRPN: 90 atoms have been selected out of 3977 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 90 atoms have been selected out of 3977 SELRPN: 90 atoms have been selected out of 3977 SELRPN: 90 atoms have been selected out of 3977 SELRPN: 90 atoms have been selected out of 3977 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 21 atoms have been selected out of 3977 SELRPN: 90 atoms have been selected out of 3977 SELRPN: 90 atoms have been selected out of 3977 SELRPN: 90 atoms have been selected out of 3977 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 3977 atoms have been selected out of 3977 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 3977 atoms have been selected out of 3977 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 3977 atoms have been selected out of 3977 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= 11931 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 23.09673 -7.96755 -2.70750 velocity [A/ps] : 0.01263 -0.03118 -0.03185 ang. mom. [amu A/ps] : -31132.78059 125363.00106 46460.08696 kin. ener. [Kcal/mol] : 0.51002 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 23.09673 -7.96755 -2.70750 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)=-7791.370 E(kin)=2948.280 temperature=248.704 | | Etotal =-10739.650 grad(E)=25.620 E(BOND)=1190.340 E(ANGL)=989.408 | | E(DIHE)=2003.826 E(IMPR)=249.122 E(VDW )=684.237 E(ELEC)=-15907.145 | | E(HARM)=0.000 E(CDIH)=5.725 E(NCS )=0.000 E(NOE )=44.836 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 514136 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 514326 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-8091.825 E(kin)=3011.810 temperature=254.063 | | Etotal =-11103.636 grad(E)=24.050 E(BOND)=1153.602 E(ANGL)=859.499 | | E(DIHE)=2016.961 E(IMPR)=207.248 E(VDW )=699.596 E(ELEC)=-16114.005 | | E(HARM)=0.000 E(CDIH)=10.970 E(NCS )=0.000 E(NOE )=62.494 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7968.245 E(kin)=3000.974 temperature=253.149 | | Etotal =-10969.218 grad(E)=24.856 E(BOND)=1178.913 E(ANGL)=912.303 | | E(DIHE)=1999.666 E(IMPR)=206.830 E(VDW )=680.829 E(ELEC)=-16010.898 | | E(HARM)=0.000 E(CDIH)=7.557 E(NCS )=0.000 E(NOE )=55.582 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=90.619 E(kin)=27.531 temperature=2.322 | | Etotal =81.712 grad(E)=0.344 E(BOND)=28.029 E(ANGL)=30.645 | | E(DIHE)=8.932 E(IMPR)=16.445 E(VDW )=19.527 E(ELEC)=50.625 | | E(HARM)=0.000 E(CDIH)=3.317 E(NCS )=0.000 E(NOE )=6.198 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 514142 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 514229 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 514540 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-8120.936 E(kin)=2958.197 temperature=249.540 | | Etotal =-11079.134 grad(E)=24.526 E(BOND)=1183.635 E(ANGL)=855.143 | | E(DIHE)=2021.198 E(IMPR)=194.099 E(VDW )=644.859 E(ELEC)=-16037.699 | | E(HARM)=0.000 E(CDIH)=2.794 E(NCS )=0.000 E(NOE )=56.838 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8102.506 E(kin)=2966.537 temperature=250.244 | | Etotal =-11069.043 grad(E)=24.636 E(BOND)=1168.905 E(ANGL)=891.407 | | E(DIHE)=2007.077 E(IMPR)=194.451 E(VDW )=705.828 E(ELEC)=-16096.538 | | E(HARM)=0.000 E(CDIH)=5.480 E(NCS )=0.000 E(NOE )=54.347 | | 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 50 steps ----------------------- | E(kin)+E(total)=12.899 E(kin)=23.808 temperature=2.008 | | Etotal =26.468 grad(E)=0.271 E(BOND)=24.142 E(ANGL)=20.110 | | E(DIHE)=5.342 E(IMPR)=7.940 E(VDW )=29.519 E(ELEC)=25.730 | | E(HARM)=0.000 E(CDIH)=2.267 E(NCS )=0.000 E(NOE )=3.122 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-8035.375 E(kin)=2983.755 temperature=251.696 | | Etotal =-11019.131 grad(E)=24.746 E(BOND)=1173.909 E(ANGL)=901.855 | | E(DIHE)=2003.371 E(IMPR)=200.640 E(VDW )=693.328 E(ELEC)=-16053.718 | | E(HARM)=0.000 E(CDIH)=6.518 E(NCS )=0.000 E(NOE )=54.964 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=93.250 E(kin)=30.965 temperature=2.612 | | Etotal =78.613 grad(E)=0.329 E(BOND)=26.632 E(ANGL)=27.945 | | E(DIHE)=8.239 E(IMPR)=14.320 E(VDW )=27.975 E(ELEC)=58.703 | | E(HARM)=0.000 E(CDIH)=3.025 E(NCS )=0.000 E(NOE )=4.946 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 514709 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 515228 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 515674 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-8194.405 E(kin)=2981.037 temperature=251.467 | | Etotal =-11175.442 grad(E)=24.386 E(BOND)=1149.416 E(ANGL)=890.284 | | E(DIHE)=2006.276 E(IMPR)=188.344 E(VDW )=672.663 E(ELEC)=-16132.648 | | E(HARM)=0.000 E(CDIH)=4.574 E(NCS )=0.000 E(NOE )=45.648 | | 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)=-8157.608 E(kin)=2973.414 temperature=250.824 | | Etotal =-11131.022 grad(E)=24.522 E(BOND)=1162.252 E(ANGL)=878.763 | | E(DIHE)=2009.630 E(IMPR)=194.647 E(VDW )=668.794 E(ELEC)=-16102.893 | | E(HARM)=0.000 E(CDIH)=6.231 E(NCS )=0.000 E(NOE )=51.552 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=20.670 E(kin)=20.925 temperature=1.765 | | Etotal =28.713 grad(E)=0.211 E(BOND)=18.910 E(ANGL)=11.480 | | E(DIHE)=7.061 E(IMPR)=6.717 E(VDW )=10.475 E(ELEC)=25.430 | | E(HARM)=0.000 E(CDIH)=2.122 E(NCS )=0.000 E(NOE )=5.359 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-8076.120 E(kin)=2980.308 temperature=251.405 | | Etotal =-11056.428 grad(E)=24.671 E(BOND)=1170.023 E(ANGL)=894.158 | | E(DIHE)=2005.458 E(IMPR)=198.643 E(VDW )=685.150 E(ELEC)=-16070.109 | | E(HARM)=0.000 E(CDIH)=6.423 E(NCS )=0.000 E(NOE )=53.827 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=96.227 E(kin)=28.442 temperature=2.399 | | Etotal =84.717 grad(E)=0.313 E(BOND)=24.945 E(ANGL)=26.135 | | E(DIHE)=8.401 E(IMPR)=12.638 E(VDW )=26.307 E(ELEC)=55.230 | | E(HARM)=0.000 E(CDIH)=2.760 E(NCS )=0.000 E(NOE )=5.336 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 516552 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 517281 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 517733 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-8246.303 E(kin)=2957.098 temperature=249.448 | | Etotal =-11203.402 grad(E)=24.381 E(BOND)=1183.106 E(ANGL)=888.551 | | E(DIHE)=2004.430 E(IMPR)=195.343 E(VDW )=723.655 E(ELEC)=-16256.143 | | E(HARM)=0.000 E(CDIH)=9.741 E(NCS )=0.000 E(NOE )=47.915 | | 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)=-8207.899 E(kin)=2969.475 temperature=250.492 | | Etotal =-11177.374 grad(E)=24.422 E(BOND)=1149.124 E(ANGL)=880.860 | | E(DIHE)=2008.609 E(IMPR)=196.031 E(VDW )=700.853 E(ELEC)=-16169.711 | | E(HARM)=0.000 E(CDIH)=5.529 E(NCS )=0.000 E(NOE )=51.332 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=23.793 E(kin)=18.722 temperature=1.579 | | Etotal =31.533 grad(E)=0.162 E(BOND)=15.567 E(ANGL)=11.791 | | E(DIHE)=4.836 E(IMPR)=6.327 E(VDW )=19.021 E(ELEC)=45.886 | | E(HARM)=0.000 E(CDIH)=1.711 E(NCS )=0.000 E(NOE )=2.644 | | E(COUP)=0.000 E(CARB)=0.000 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)=-8109.064 E(kin)=2977.600 temperature=251.177 | | Etotal =-11086.664 grad(E)=24.609 E(BOND)=1164.798 E(ANGL)=890.833 | | E(DIHE)=2006.245 E(IMPR)=197.990 E(VDW )=689.076 E(ELEC)=-16095.010 | | E(HARM)=0.000 E(CDIH)=6.199 E(NCS )=0.000 E(NOE )=53.203 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=101.697 E(kin)=26.765 temperature=2.258 | | Etotal =91.510 grad(E)=0.303 E(BOND)=24.681 E(ANGL)=24.087 | | E(DIHE)=7.788 E(IMPR)=11.449 E(VDW )=25.607 E(ELEC)=68.368 | | E(HARM)=0.000 E(CDIH)=2.568 E(NCS )=0.000 E(NOE )=4.926 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 23.09673 -7.96755 -2.70750 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 3977 SELRPN: 695 atoms have been selected out of 3977 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 3977 SELRPN: 695 atoms have been selected out of 3977 SELRPN: 695 atoms have been selected out of 3977 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 3977 atoms have been selected out of 3977 SELRPN: 3977 atoms have been selected out of 3977 SELRPN: 3977 atoms have been selected out of 3977 SELRPN: 3977 atoms have been selected out of 3977 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 3977 SELRPN: 7 atoms have been selected out of 3977 SELRPN: 7 atoms have been selected out of 3977 SELRPN: 7 atoms have been selected out of 3977 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 3977 SELRPN: 8 atoms have been selected out of 3977 SELRPN: 8 atoms have been selected out of 3977 SELRPN: 8 atoms have been selected out of 3977 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 3977 SELRPN: 10 atoms have been selected out of 3977 SELRPN: 10 atoms have been selected out of 3977 SELRPN: 10 atoms have been selected out of 3977 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 3977 SELRPN: 3 atoms have been selected out of 3977 SELRPN: 3 atoms have been selected out of 3977 SELRPN: 3 atoms have been selected out of 3977 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 81 atoms have been selected out of 3977 SELRPN: 90 atoms have been selected out of 3977 SELRPN: 90 atoms have been selected out of 3977 SELRPN: 81 atoms have been selected out of 3977 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 89 atoms have been selected out of 3977 SELRPN: 90 atoms have been selected out of 3977 SELRPN: 90 atoms have been selected out of 3977 SELRPN: 90 atoms have been selected out of 3977 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 87 atoms have been selected out of 3977 SELRPN: 90 atoms have been selected out of 3977 SELRPN: 90 atoms have been selected out of 3977 SELRPN: 90 atoms have been selected out of 3977 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 90 atoms have been selected out of 3977 SELRPN: 90 atoms have been selected out of 3977 SELRPN: 90 atoms have been selected out of 3977 SELRPN: 90 atoms have been selected out of 3977 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 21 atoms have been selected out of 3977 SELRPN: 90 atoms have been selected out of 3977 SELRPN: 90 atoms have been selected out of 3977 SELRPN: 90 atoms have been selected out of 3977 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 3977 atoms have been selected out of 3977 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 3977 atoms have been selected out of 3977 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 3977 atoms have been selected out of 3977 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= 11931 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 23.09673 -7.96755 -2.70750 velocity [A/ps] : -0.02298 0.02923 0.01166 ang. mom. [amu A/ps] : 55877.78802 126734.50839 -48768.61474 kin. ener. [Kcal/mol] : 0.36093 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 23.09673 -7.96755 -2.70750 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)=-8459.399 E(kin)=2672.343 temperature=225.427 | | Etotal =-11131.742 grad(E)=24.936 E(BOND)=1164.438 E(ANGL)=919.274 | | E(DIHE)=2004.430 E(IMPR)=254.947 E(VDW )=723.655 E(ELEC)=-16256.143 | | E(HARM)=0.000 E(CDIH)=9.741 E(NCS )=0.000 E(NOE )=47.915 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 518260 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 518120 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 518006 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-8823.200 E(kin)=2683.650 temperature=226.381 | | Etotal =-11506.851 grad(E)=23.510 E(BOND)=1115.058 E(ANGL)=806.424 | | E(DIHE)=2023.825 E(IMPR)=192.498 E(VDW )=811.787 E(ELEC)=-16515.296 | | E(HARM)=0.000 E(CDIH)=6.962 E(NCS )=0.000 E(NOE )=51.891 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8670.921 E(kin)=2711.586 temperature=228.737 | | Etotal =-11382.507 grad(E)=23.866 E(BOND)=1109.335 E(ANGL)=830.481 | | E(DIHE)=2022.658 E(IMPR)=197.948 E(VDW )=757.987 E(ELEC)=-16358.392 | | E(HARM)=0.000 E(CDIH)=6.876 E(NCS )=0.000 E(NOE )=50.600 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=96.146 E(kin)=26.935 temperature=2.272 | | Etotal =84.030 grad(E)=0.304 E(BOND)=20.383 E(ANGL)=23.550 | | E(DIHE)=7.638 E(IMPR)=12.070 E(VDW )=21.401 E(ELEC)=77.629 | | E(HARM)=0.000 E(CDIH)=1.931 E(NCS )=0.000 E(NOE )=2.740 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 517874 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 518059 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 518325 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-8900.076 E(kin)=2693.549 temperature=227.216 | | Etotal =-11593.625 grad(E)=22.960 E(BOND)=1095.343 E(ANGL)=809.217 | | E(DIHE)=2023.585 E(IMPR)=171.861 E(VDW )=757.218 E(ELEC)=-16507.641 | | E(HARM)=0.000 E(CDIH)=3.445 E(NCS )=0.000 E(NOE )=53.347 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8863.368 E(kin)=2676.520 temperature=225.779 | | Etotal =-11539.888 grad(E)=23.434 E(BOND)=1094.100 E(ANGL)=807.001 | | E(DIHE)=2019.952 E(IMPR)=190.902 E(VDW )=784.007 E(ELEC)=-16496.002 | | E(HARM)=0.000 E(CDIH)=6.734 E(NCS )=0.000 E(NOE )=53.420 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=22.576 E(kin)=18.477 temperature=1.559 | | Etotal =28.897 grad(E)=0.255 E(BOND)=20.653 E(ANGL)=15.321 | | E(DIHE)=5.429 E(IMPR)=9.673 E(VDW )=19.726 E(ELEC)=18.186 | | E(HARM)=0.000 E(CDIH)=1.668 E(NCS )=0.000 E(NOE )=1.950 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-8767.144 E(kin)=2694.053 temperature=227.258 | | Etotal =-11461.198 grad(E)=23.650 E(BOND)=1101.717 E(ANGL)=818.741 | | E(DIHE)=2021.305 E(IMPR)=194.425 E(VDW )=770.997 E(ELEC)=-16427.197 | | E(HARM)=0.000 E(CDIH)=6.805 E(NCS )=0.000 E(NOE )=52.010 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=118.894 E(kin)=28.998 temperature=2.446 | | Etotal =100.698 grad(E)=0.354 E(BOND)=21.887 E(ANGL)=23.076 | | E(DIHE)=6.763 E(IMPR)=11.491 E(VDW )=24.348 E(ELEC)=88.953 | | E(HARM)=0.000 E(CDIH)=1.806 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 | ------------------------------------------------------------------------------- NBONDS: found 518808 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 519649 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 520328 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-8887.709 E(kin)=2693.310 temperature=227.196 | | Etotal =-11581.019 grad(E)=23.372 E(BOND)=1093.115 E(ANGL)=818.223 | | E(DIHE)=2012.191 E(IMPR)=182.298 E(VDW )=838.723 E(ELEC)=-16588.749 | | E(HARM)=0.000 E(CDIH)=4.575 E(NCS )=0.000 E(NOE )=58.606 | | 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)=-8908.883 E(kin)=2666.080 temperature=224.899 | | Etotal =-11574.963 grad(E)=23.336 E(BOND)=1089.102 E(ANGL)=805.979 | | E(DIHE)=2017.152 E(IMPR)=182.597 E(VDW )=786.174 E(ELEC)=-16517.045 | | E(HARM)=0.000 E(CDIH)=5.340 E(NCS )=0.000 E(NOE )=55.737 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=16.168 E(kin)=17.591 temperature=1.484 | | Etotal =23.845 grad(E)=0.236 E(BOND)=17.891 E(ANGL)=15.566 | | E(DIHE)=6.551 E(IMPR)=8.475 E(VDW )=22.934 E(ELEC)=22.696 | | E(HARM)=0.000 E(CDIH)=1.397 E(NCS )=0.000 E(NOE )=5.322 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-8814.391 E(kin)=2684.729 temperature=226.472 | | Etotal =-11499.119 grad(E)=23.545 E(BOND)=1097.512 E(ANGL)=814.487 | | E(DIHE)=2019.920 E(IMPR)=190.482 E(VDW )=776.056 E(ELEC)=-16457.146 | | E(HARM)=0.000 E(CDIH)=6.317 E(NCS )=0.000 E(NOE )=53.253 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=118.218 E(kin)=28.941 temperature=2.441 | | Etotal =99.125 grad(E)=0.352 E(BOND)=21.481 E(ANGL)=21.724 | | E(DIHE)=6.973 E(IMPR)=11.960 E(VDW )=24.934 E(ELEC)=85.092 | | E(HARM)=0.000 E(CDIH)=1.817 E(NCS )=0.000 E(NOE )=4.198 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 521360 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 522248 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 522887 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-8932.364 E(kin)=2666.781 temperature=224.958 | | Etotal =-11599.145 grad(E)=23.503 E(BOND)=1112.818 E(ANGL)=784.473 | | E(DIHE)=2005.398 E(IMPR)=195.794 E(VDW )=860.314 E(ELEC)=-16610.338 | | E(HARM)=0.000 E(CDIH)=5.057 E(NCS )=0.000 E(NOE )=47.339 | | 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)=-8912.525 E(kin)=2672.772 temperature=225.463 | | Etotal =-11585.297 grad(E)=23.310 E(BOND)=1092.705 E(ANGL)=804.703 | | E(DIHE)=2004.121 E(IMPR)=186.684 E(VDW )=849.409 E(ELEC)=-16582.407 | | E(HARM)=0.000 E(CDIH)=5.512 E(NCS )=0.000 E(NOE )=53.976 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=12.533 E(kin)=20.892 temperature=1.762 | | Etotal =23.074 grad(E)=0.197 E(BOND)=16.577 E(ANGL)=14.754 | | E(DIHE)=6.569 E(IMPR)=8.829 E(VDW )=25.835 E(ELEC)=23.045 | | E(HARM)=0.000 E(CDIH)=1.909 E(NCS )=0.000 E(NOE )=5.277 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-8838.924 E(kin)=2681.739 temperature=226.220 | | Etotal =-11520.664 grad(E)=23.486 E(BOND)=1096.310 E(ANGL)=812.041 | | E(DIHE)=2015.971 E(IMPR)=189.533 E(VDW )=794.394 E(ELEC)=-16488.462 | | E(HARM)=0.000 E(CDIH)=6.116 E(NCS )=0.000 E(NOE )=53.433 | | 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 200 steps ----------------------- | E(kin)+E(total)=111.025 E(kin)=27.643 temperature=2.332 | | Etotal =94.313 grad(E)=0.336 E(BOND)=20.472 E(ANGL)=20.648 | | E(DIHE)=9.699 E(IMPR)=11.379 E(VDW )=40.522 E(ELEC)=92.224 | | E(HARM)=0.000 E(CDIH)=1.873 E(NCS )=0.000 E(NOE )=4.503 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 23.09673 -7.96755 -2.70750 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 3977 SELRPN: 695 atoms have been selected out of 3977 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 3977 SELRPN: 695 atoms have been selected out of 3977 SELRPN: 695 atoms have been selected out of 3977 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 3977 atoms have been selected out of 3977 SELRPN: 3977 atoms have been selected out of 3977 SELRPN: 3977 atoms have been selected out of 3977 SELRPN: 3977 atoms have been selected out of 3977 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 3977 SELRPN: 7 atoms have been selected out of 3977 SELRPN: 7 atoms have been selected out of 3977 SELRPN: 7 atoms have been selected out of 3977 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 3977 SELRPN: 8 atoms have been selected out of 3977 SELRPN: 8 atoms have been selected out of 3977 SELRPN: 8 atoms have been selected out of 3977 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 3977 SELRPN: 10 atoms have been selected out of 3977 SELRPN: 10 atoms have been selected out of 3977 SELRPN: 10 atoms have been selected out of 3977 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 3977 SELRPN: 3 atoms have been selected out of 3977 SELRPN: 3 atoms have been selected out of 3977 SELRPN: 3 atoms have been selected out of 3977 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 81 atoms have been selected out of 3977 SELRPN: 90 atoms have been selected out of 3977 SELRPN: 90 atoms have been selected out of 3977 SELRPN: 81 atoms have been selected out of 3977 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 89 atoms have been selected out of 3977 SELRPN: 90 atoms have been selected out of 3977 SELRPN: 90 atoms have been selected out of 3977 SELRPN: 90 atoms have been selected out of 3977 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 87 atoms have been selected out of 3977 SELRPN: 90 atoms have been selected out of 3977 SELRPN: 90 atoms have been selected out of 3977 SELRPN: 90 atoms have been selected out of 3977 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 90 atoms have been selected out of 3977 SELRPN: 90 atoms have been selected out of 3977 SELRPN: 90 atoms have been selected out of 3977 SELRPN: 90 atoms have been selected out of 3977 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 21 atoms have been selected out of 3977 SELRPN: 90 atoms have been selected out of 3977 SELRPN: 90 atoms have been selected out of 3977 SELRPN: 90 atoms have been selected out of 3977 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 3977 atoms have been selected out of 3977 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 3977 atoms have been selected out of 3977 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 3977 atoms have been selected out of 3977 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= 11931 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 23.09673 -7.96755 -2.70750 velocity [A/ps] : -0.03553 0.01630 0.05444 ang. mom. [amu A/ps] : 85982.30939 21662.05378 -11756.79433 kin. ener. [Kcal/mol] : 1.06725 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 23.09673 -7.96755 -2.70750 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)=-9234.091 E(kin)=2341.899 temperature=197.552 | | Etotal =-11575.990 grad(E)=23.647 E(BOND)=1094.142 E(ANGL)=811.877 | | E(DIHE)=2005.398 E(IMPR)=210.220 E(VDW )=860.314 E(ELEC)=-16610.338 | | E(HARM)=0.000 E(CDIH)=5.057 E(NCS )=0.000 E(NOE )=47.339 | | 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 523490 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 523871 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-9555.906 E(kin)=2366.553 temperature=199.632 | | Etotal =-11922.459 grad(E)=22.589 E(BOND)=1015.107 E(ANGL)=733.337 | | E(DIHE)=2017.544 E(IMPR)=178.969 E(VDW )=861.511 E(ELEC)=-16783.069 | | E(HARM)=0.000 E(CDIH)=2.460 E(NCS )=0.000 E(NOE )=51.682 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9430.841 E(kin)=2410.748 temperature=203.360 | | Etotal =-11841.589 grad(E)=22.584 E(BOND)=1040.306 E(ANGL)=752.456 | | E(DIHE)=2008.656 E(IMPR)=179.008 E(VDW )=845.940 E(ELEC)=-16720.840 | | E(HARM)=0.000 E(CDIH)=4.704 E(NCS )=0.000 E(NOE )=48.181 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=98.747 E(kin)=25.917 temperature=2.186 | | Etotal =84.429 grad(E)=0.368 E(BOND)=25.098 E(ANGL)=24.903 | | E(DIHE)=6.174 E(IMPR)=8.953 E(VDW )=17.529 E(ELEC)=60.904 | | E(HARM)=0.000 E(CDIH)=1.225 E(NCS )=0.000 E(NOE )=1.804 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 524097 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 524432 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 524819 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-9616.112 E(kin)=2361.644 temperature=199.218 | | Etotal =-11977.756 grad(E)=22.352 E(BOND)=1047.680 E(ANGL)=732.216 | | E(DIHE)=2012.610 E(IMPR)=160.446 E(VDW )=820.052 E(ELEC)=-16809.694 | | E(HARM)=0.000 E(CDIH)=5.220 E(NCS )=0.000 E(NOE )=53.713 | | 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)=-9566.781 E(kin)=2378.158 temperature=200.611 | | Etotal =-11944.939 grad(E)=22.205 E(BOND)=1025.764 E(ANGL)=721.386 | | E(DIHE)=2010.061 E(IMPR)=176.298 E(VDW )=849.177 E(ELEC)=-16786.773 | | E(HARM)=0.000 E(CDIH)=3.820 E(NCS )=0.000 E(NOE )=55.329 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=20.446 E(kin)=16.661 temperature=1.405 | | Etotal =31.026 grad(E)=0.246 E(BOND)=19.248 E(ANGL)=12.062 | | E(DIHE)=5.745 E(IMPR)=6.153 E(VDW )=16.548 E(ELEC)=22.059 | | E(HARM)=0.000 E(CDIH)=0.975 E(NCS )=0.000 E(NOE )=3.844 | | E(COUP)=0.000 E(CARB)=0.000 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)=-9498.811 E(kin)=2394.453 temperature=201.985 | | Etotal =-11893.264 grad(E)=22.394 E(BOND)=1033.035 E(ANGL)=736.921 | | E(DIHE)=2009.358 E(IMPR)=177.653 E(VDW )=847.559 E(ELEC)=-16753.807 | | E(HARM)=0.000 E(CDIH)=4.262 E(NCS )=0.000 E(NOE )=51.755 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=98.511 E(kin)=27.206 temperature=2.295 | | Etotal =81.950 grad(E)=0.366 E(BOND)=23.517 E(ANGL)=24.983 | | E(DIHE)=6.004 E(IMPR)=7.800 E(VDW )=17.122 E(ELEC)=56.434 | | E(HARM)=0.000 E(CDIH)=1.192 E(NCS )=0.000 E(NOE )=4.668 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 525250 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 526112 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 526662 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-9694.988 E(kin)=2338.001 temperature=197.223 | | Etotal =-12032.989 grad(E)=22.044 E(BOND)=1031.701 E(ANGL)=713.863 | | E(DIHE)=2018.900 E(IMPR)=160.171 E(VDW )=856.009 E(ELEC)=-16876.025 | | E(HARM)=0.000 E(CDIH)=7.863 E(NCS )=0.000 E(NOE )=54.529 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9661.133 E(kin)=2379.765 temperature=200.746 | | Etotal =-12040.898 grad(E)=21.945 E(BOND)=1028.200 E(ANGL)=713.267 | | E(DIHE)=2008.899 E(IMPR)=169.172 E(VDW )=863.557 E(ELEC)=-16880.515 | | E(HARM)=0.000 E(CDIH)=6.592 E(NCS )=0.000 E(NOE )=49.930 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=20.287 E(kin)=16.424 temperature=1.385 | | Etotal =22.380 grad(E)=0.194 E(BOND)=16.699 E(ANGL)=14.305 | | E(DIHE)=5.733 E(IMPR)=7.393 E(VDW )=17.625 E(ELEC)=33.920 | | E(HARM)=0.000 E(CDIH)=1.615 E(NCS )=0.000 E(NOE )=3.602 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-9552.918 E(kin)=2389.557 temperature=201.572 | | Etotal =-11942.475 grad(E)=22.245 E(BOND)=1031.424 E(ANGL)=729.037 | | E(DIHE)=2009.205 E(IMPR)=174.826 E(VDW )=852.891 E(ELEC)=-16796.043 | | E(HARM)=0.000 E(CDIH)=5.039 E(NCS )=0.000 E(NOE )=51.147 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=111.634 E(kin)=25.126 temperature=2.120 | | Etotal =97.405 grad(E)=0.383 E(BOND)=21.607 E(ANGL)=24.671 | | E(DIHE)=5.919 E(IMPR)=8.646 E(VDW )=18.865 E(ELEC)=77.939 | | E(HARM)=0.000 E(CDIH)=1.739 E(NCS )=0.000 E(NOE )=4.426 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 527505 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 528112 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 528718 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-9662.288 E(kin)=2390.509 temperature=201.653 | | Etotal =-12052.797 grad(E)=21.727 E(BOND)=1034.157 E(ANGL)=718.525 | | E(DIHE)=2008.582 E(IMPR)=180.307 E(VDW )=949.813 E(ELEC)=-16995.260 | | E(HARM)=0.000 E(CDIH)=7.411 E(NCS )=0.000 E(NOE )=43.669 | | 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)=-9684.544 E(kin)=2367.421 temperature=199.705 | | Etotal =-12051.965 grad(E)=21.896 E(BOND)=1020.859 E(ANGL)=725.114 | | E(DIHE)=2004.447 E(IMPR)=167.523 E(VDW )=858.444 E(ELEC)=-16884.849 | | E(HARM)=0.000 E(CDIH)=5.804 E(NCS )=0.000 E(NOE )=50.694 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=7.212 E(kin)=17.289 temperature=1.458 | | Etotal =19.174 grad(E)=0.212 E(BOND)=17.241 E(ANGL)=13.234 | | E(DIHE)=5.439 E(IMPR)=9.616 E(VDW )=49.705 E(ELEC)=57.882 | | E(HARM)=0.000 E(CDIH)=1.504 E(NCS )=0.000 E(NOE )=3.867 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-9585.825 E(kin)=2384.023 temperature=201.106 | | Etotal =-11969.848 grad(E)=22.158 E(BOND)=1028.782 E(ANGL)=728.056 | | E(DIHE)=2008.016 E(IMPR)=173.000 E(VDW )=854.279 E(ELEC)=-16818.244 | | E(HARM)=0.000 E(CDIH)=5.230 E(NCS )=0.000 E(NOE )=51.033 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=112.286 E(kin)=25.300 temperature=2.134 | | Etotal =97.239 grad(E)=0.379 E(BOND)=21.104 E(ANGL)=22.431 | | E(DIHE)=6.158 E(IMPR)=9.444 E(VDW )=29.839 E(ELEC)=82.898 | | E(HARM)=0.000 E(CDIH)=1.715 E(NCS )=0.000 E(NOE )=4.298 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 23.09673 -7.96755 -2.70750 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 3977 SELRPN: 695 atoms have been selected out of 3977 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 3977 SELRPN: 695 atoms have been selected out of 3977 SELRPN: 695 atoms have been selected out of 3977 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 3977 atoms have been selected out of 3977 SELRPN: 3977 atoms have been selected out of 3977 SELRPN: 3977 atoms have been selected out of 3977 SELRPN: 3977 atoms have been selected out of 3977 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 3977 SELRPN: 7 atoms have been selected out of 3977 SELRPN: 7 atoms have been selected out of 3977 SELRPN: 7 atoms have been selected out of 3977 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 3977 SELRPN: 8 atoms have been selected out of 3977 SELRPN: 8 atoms have been selected out of 3977 SELRPN: 8 atoms have been selected out of 3977 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 3977 SELRPN: 10 atoms have been selected out of 3977 SELRPN: 10 atoms have been selected out of 3977 SELRPN: 10 atoms have been selected out of 3977 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 3977 SELRPN: 3 atoms have been selected out of 3977 SELRPN: 3 atoms have been selected out of 3977 SELRPN: 3 atoms have been selected out of 3977 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 81 atoms have been selected out of 3977 SELRPN: 90 atoms have been selected out of 3977 SELRPN: 90 atoms have been selected out of 3977 SELRPN: 81 atoms have been selected out of 3977 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 89 atoms have been selected out of 3977 SELRPN: 90 atoms have been selected out of 3977 SELRPN: 90 atoms have been selected out of 3977 SELRPN: 90 atoms have been selected out of 3977 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 87 atoms have been selected out of 3977 SELRPN: 90 atoms have been selected out of 3977 SELRPN: 90 atoms have been selected out of 3977 SELRPN: 90 atoms have been selected out of 3977 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 90 atoms have been selected out of 3977 SELRPN: 90 atoms have been selected out of 3977 SELRPN: 90 atoms have been selected out of 3977 SELRPN: 90 atoms have been selected out of 3977 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 21 atoms have been selected out of 3977 SELRPN: 90 atoms have been selected out of 3977 SELRPN: 90 atoms have been selected out of 3977 SELRPN: 90 atoms have been selected out of 3977 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 3977 atoms have been selected out of 3977 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 3977 atoms have been selected out of 3977 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 3977 atoms have been selected out of 3977 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= 11931 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 23.09673 -7.96755 -2.70750 velocity [A/ps] : 0.03323 0.01873 -0.00433 ang. mom. [amu A/ps] : -66880.20650 -5174.03023 48325.01835 kin. ener. [Kcal/mol] : 0.35017 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 23.09673 -7.96755 -2.70750 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)=-9956.836 E(kin)=2079.442 temperature=175.412 | | Etotal =-12036.278 grad(E)=21.772 E(BOND)=1017.919 E(ANGL)=745.083 | | E(DIHE)=2008.582 E(IMPR)=186.505 E(VDW )=949.813 E(ELEC)=-16995.260 | | E(HARM)=0.000 E(CDIH)=7.411 E(NCS )=0.000 E(NOE )=43.669 | | 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 528223 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 527645 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-10248.860 E(kin)=2084.154 temperature=175.810 | | Etotal =-12333.013 grad(E)=20.625 E(BOND)=1001.047 E(ANGL)=653.656 | | E(DIHE)=2002.790 E(IMPR)=156.755 E(VDW )=857.443 E(ELEC)=-17066.675 | | E(HARM)=0.000 E(CDIH)=3.001 E(NCS )=0.000 E(NOE )=58.969 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10133.657 E(kin)=2109.930 temperature=177.984 | | Etotal =-12243.587 grad(E)=21.140 E(BOND)=972.308 E(ANGL)=680.621 | | E(DIHE)=2006.021 E(IMPR)=159.296 E(VDW )=853.074 E(ELEC)=-16972.108 | | E(HARM)=0.000 E(CDIH)=5.445 E(NCS )=0.000 E(NOE )=51.755 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=88.919 E(kin)=21.166 temperature=1.785 | | Etotal =75.600 grad(E)=0.284 E(BOND)=20.768 E(ANGL)=21.274 | | E(DIHE)=2.449 E(IMPR)=8.551 E(VDW )=34.907 E(ELEC)=30.555 | | E(HARM)=0.000 E(CDIH)=1.897 E(NCS )=0.000 E(NOE )=4.696 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 527125 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 526719 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-10329.221 E(kin)=2088.545 temperature=176.180 | | Etotal =-12417.766 grad(E)=20.617 E(BOND)=976.521 E(ANGL)=660.956 | | E(DIHE)=2004.696 E(IMPR)=156.537 E(VDW )=912.578 E(ELEC)=-17173.362 | | E(HARM)=0.000 E(CDIH)=5.268 E(NCS )=0.000 E(NOE )=39.041 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10301.908 E(kin)=2084.852 temperature=175.869 | | Etotal =-12386.760 grad(E)=20.734 E(BOND)=965.559 E(ANGL)=651.401 | | E(DIHE)=2001.693 E(IMPR)=155.850 E(VDW )=911.234 E(ELEC)=-17124.663 | | E(HARM)=0.000 E(CDIH)=4.525 E(NCS )=0.000 E(NOE )=47.640 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=26.339 E(kin)=15.895 temperature=1.341 | | Etotal =25.362 grad(E)=0.255 E(BOND)=15.653 E(ANGL)=12.955 | | E(DIHE)=4.511 E(IMPR)=7.085 E(VDW )=14.590 E(ELEC)=26.695 | | E(HARM)=0.000 E(CDIH)=1.007 E(NCS )=0.000 E(NOE )=7.577 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-10217.783 E(kin)=2097.391 temperature=176.926 | | Etotal =-12315.173 grad(E)=20.937 E(BOND)=968.934 E(ANGL)=666.011 | | E(DIHE)=2003.857 E(IMPR)=157.573 E(VDW )=882.154 E(ELEC)=-17048.385 | | E(HARM)=0.000 E(CDIH)=4.985 E(NCS )=0.000 E(NOE )=49.698 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=106.664 E(kin)=22.529 temperature=1.900 | | Etotal =91.126 grad(E)=0.338 E(BOND)=18.696 E(ANGL)=22.884 | | E(DIHE)=4.226 E(IMPR)=8.039 E(VDW )=39.514 E(ELEC)=81.495 | | E(HARM)=0.000 E(CDIH)=1.587 E(NCS )=0.000 E(NOE )=6.631 | | 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 526452 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 526354 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 526354 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-10351.179 E(kin)=2072.141 temperature=174.797 | | Etotal =-12423.321 grad(E)=20.686 E(BOND)=974.423 E(ANGL)=638.802 | | E(DIHE)=1987.528 E(IMPR)=147.255 E(VDW )=916.268 E(ELEC)=-17147.043 | | E(HARM)=0.000 E(CDIH)=4.408 E(NCS )=0.000 E(NOE )=55.037 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10338.381 E(kin)=2076.864 temperature=175.195 | | Etotal =-12415.245 grad(E)=20.672 E(BOND)=960.361 E(ANGL)=645.972 | | E(DIHE)=1996.064 E(IMPR)=151.647 E(VDW )=897.103 E(ELEC)=-17124.909 | | E(HARM)=0.000 E(CDIH)=4.813 E(NCS )=0.000 E(NOE )=53.703 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=6.633 E(kin)=13.068 temperature=1.102 | | Etotal =14.241 grad(E)=0.165 E(BOND)=18.608 E(ANGL)=11.608 | | E(DIHE)=3.750 E(IMPR)=7.470 E(VDW )=10.586 E(ELEC)=24.898 | | E(HARM)=0.000 E(CDIH)=1.404 E(NCS )=0.000 E(NOE )=3.048 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-10257.982 E(kin)=2090.548 temperature=176.349 | | Etotal =-12348.530 grad(E)=20.849 E(BOND)=966.076 E(ANGL)=659.331 | | E(DIHE)=2001.259 E(IMPR)=155.598 E(VDW )=887.137 E(ELEC)=-17073.893 | | E(HARM)=0.000 E(CDIH)=4.928 E(NCS )=0.000 E(NOE )=51.033 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=104.074 E(kin)=22.112 temperature=1.865 | | Etotal =88.481 grad(E)=0.317 E(BOND)=19.099 E(ANGL)=21.983 | | E(DIHE)=5.485 E(IMPR)=8.336 E(VDW )=33.584 E(ELEC)=77.042 | | E(HARM)=0.000 E(CDIH)=1.530 E(NCS )=0.000 E(NOE )=5.998 | | 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 526808 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 527423 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-10348.908 E(kin)=2082.071 temperature=175.634 | | Etotal =-12430.980 grad(E)=20.470 E(BOND)=941.309 E(ANGL)=657.676 | | E(DIHE)=1998.676 E(IMPR)=150.967 E(VDW )=907.041 E(ELEC)=-17138.388 | | E(HARM)=0.000 E(CDIH)=4.269 E(NCS )=0.000 E(NOE )=47.471 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-10350.969 E(kin)=2074.361 temperature=174.984 | | Etotal =-12425.331 grad(E)=20.655 E(BOND)=955.326 E(ANGL)=658.701 | | E(DIHE)=2003.318 E(IMPR)=148.681 E(VDW )=888.717 E(ELEC)=-17135.383 | | E(HARM)=0.000 E(CDIH)=4.409 E(NCS )=0.000 E(NOE )=50.901 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=8.465 E(kin)=12.992 temperature=1.096 | | Etotal =14.537 grad(E)=0.135 E(BOND)=16.110 E(ANGL)=11.441 | | E(DIHE)=5.015 E(IMPR)=5.875 E(VDW )=13.910 E(ELEC)=23.320 | | E(HARM)=0.000 E(CDIH)=1.265 E(NCS )=0.000 E(NOE )=3.596 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-10281.229 E(kin)=2086.502 temperature=176.008 | | Etotal =-12367.730 grad(E)=20.800 E(BOND)=963.389 E(ANGL)=659.174 | | E(DIHE)=2001.774 E(IMPR)=153.869 E(VDW )=887.532 E(ELEC)=-17089.266 | | E(HARM)=0.000 E(CDIH)=4.798 E(NCS )=0.000 E(NOE )=51.000 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=98.807 E(kin)=21.401 temperature=1.805 | | Etotal =83.848 grad(E)=0.295 E(BOND)=18.977 E(ANGL)=19.881 | | E(DIHE)=5.445 E(IMPR)=8.350 E(VDW )=29.913 E(ELEC)=72.777 | | E(HARM)=0.000 E(CDIH)=1.485 E(NCS )=0.000 E(NOE )=5.497 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 23.09673 -7.96755 -2.70750 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 3977 SELRPN: 695 atoms have been selected out of 3977 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 3977 SELRPN: 695 atoms have been selected out of 3977 SELRPN: 695 atoms have been selected out of 3977 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 3977 atoms have been selected out of 3977 SELRPN: 3977 atoms have been selected out of 3977 SELRPN: 3977 atoms have been selected out of 3977 SELRPN: 3977 atoms have been selected out of 3977 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 3977 SELRPN: 7 atoms have been selected out of 3977 SELRPN: 7 atoms have been selected out of 3977 SELRPN: 7 atoms have been selected out of 3977 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 3977 SELRPN: 8 atoms have been selected out of 3977 SELRPN: 8 atoms have been selected out of 3977 SELRPN: 8 atoms have been selected out of 3977 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 3977 SELRPN: 10 atoms have been selected out of 3977 SELRPN: 10 atoms have been selected out of 3977 SELRPN: 10 atoms have been selected out of 3977 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 3977 SELRPN: 3 atoms have been selected out of 3977 SELRPN: 3 atoms have been selected out of 3977 SELRPN: 3 atoms have been selected out of 3977 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 81 atoms have been selected out of 3977 SELRPN: 90 atoms have been selected out of 3977 SELRPN: 90 atoms have been selected out of 3977 SELRPN: 81 atoms have been selected out of 3977 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 89 atoms have been selected out of 3977 SELRPN: 90 atoms have been selected out of 3977 SELRPN: 90 atoms have been selected out of 3977 SELRPN: 90 atoms have been selected out of 3977 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 87 atoms have been selected out of 3977 SELRPN: 90 atoms have been selected out of 3977 SELRPN: 90 atoms have been selected out of 3977 SELRPN: 90 atoms have been selected out of 3977 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 90 atoms have been selected out of 3977 SELRPN: 90 atoms have been selected out of 3977 SELRPN: 90 atoms have been selected out of 3977 SELRPN: 90 atoms have been selected out of 3977 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 21 atoms have been selected out of 3977 SELRPN: 90 atoms have been selected out of 3977 SELRPN: 90 atoms have been selected out of 3977 SELRPN: 90 atoms have been selected out of 3977 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 3977 atoms have been selected out of 3977 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 3977 atoms have been selected out of 3977 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 3977 atoms have been selected out of 3977 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= 11931 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 23.09673 -7.96755 -2.70750 velocity [A/ps] : -0.00168 0.00491 0.01161 ang. mom. [amu A/ps] : 71619.81193 16200.50976 -85374.56712 kin. ener. [Kcal/mol] : 0.03842 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 23.09673 -7.96755 -2.70750 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)=-10625.744 E(kin)=1781.727 temperature=150.299 | | Etotal =-12407.470 grad(E)=20.627 E(BOND)=933.519 E(ANGL)=681.938 | | E(DIHE)=1998.676 E(IMPR)=158.005 E(VDW )=907.041 E(ELEC)=-17138.388 | | E(HARM)=0.000 E(CDIH)=4.269 E(NCS )=0.000 E(NOE )=47.471 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 527875 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 528322 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-10938.231 E(kin)=1790.601 temperature=151.047 | | Etotal =-12728.832 grad(E)=19.435 E(BOND)=875.494 E(ANGL)=603.645 | | E(DIHE)=1997.305 E(IMPR)=129.177 E(VDW )=922.666 E(ELEC)=-17315.230 | | E(HARM)=0.000 E(CDIH)=4.781 E(NCS )=0.000 E(NOE )=53.330 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10810.388 E(kin)=1816.497 temperature=153.232 | | Etotal =-12626.885 grad(E)=19.667 E(BOND)=908.879 E(ANGL)=608.499 | | E(DIHE)=2003.211 E(IMPR)=140.865 E(VDW )=894.116 E(ELEC)=-17235.999 | | E(HARM)=0.000 E(CDIH)=3.762 E(NCS )=0.000 E(NOE )=49.782 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=95.843 E(kin)=19.804 temperature=1.671 | | Etotal =84.900 grad(E)=0.337 E(BOND)=19.555 E(ANGL)=19.842 | | E(DIHE)=3.315 E(IMPR)=6.291 E(VDW )=17.972 E(ELEC)=67.025 | | E(HARM)=0.000 E(CDIH)=1.586 E(NCS )=0.000 E(NOE )=3.114 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 528915 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 529658 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-11006.940 E(kin)=1772.765 temperature=149.543 | | Etotal =-12779.705 grad(E)=19.470 E(BOND)=899.998 E(ANGL)=616.988 | | E(DIHE)=2000.331 E(IMPR)=132.695 E(VDW )=945.013 E(ELEC)=-17420.912 | | E(HARM)=0.000 E(CDIH)=3.618 E(NCS )=0.000 E(NOE )=42.565 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10974.098 E(kin)=1786.534 temperature=150.704 | | Etotal =-12760.633 grad(E)=19.266 E(BOND)=885.824 E(ANGL)=588.583 | | E(DIHE)=2001.060 E(IMPR)=136.856 E(VDW )=936.792 E(ELEC)=-17366.808 | | E(HARM)=0.000 E(CDIH)=4.073 E(NCS )=0.000 E(NOE )=52.988 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=17.927 E(kin)=14.588 temperature=1.231 | | Etotal =23.295 grad(E)=0.247 E(BOND)=17.269 E(ANGL)=13.287 | | E(DIHE)=3.005 E(IMPR)=4.611 E(VDW )=13.258 E(ELEC)=27.357 | | E(HARM)=0.000 E(CDIH)=0.794 E(NCS )=0.000 E(NOE )=4.093 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-10892.243 E(kin)=1801.516 temperature=151.968 | | Etotal =-12693.759 grad(E)=19.467 E(BOND)=897.352 E(ANGL)=598.541 | | E(DIHE)=2002.136 E(IMPR)=138.861 E(VDW )=915.454 E(ELEC)=-17301.404 | | E(HARM)=0.000 E(CDIH)=3.917 E(NCS )=0.000 E(NOE )=51.385 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=107.023 E(kin)=22.955 temperature=1.936 | | Etotal =91.364 grad(E)=0.357 E(BOND)=21.753 E(ANGL)=19.603 | | E(DIHE)=3.341 E(IMPR)=5.868 E(VDW )=26.546 E(ELEC)=83.055 | | E(HARM)=0.000 E(CDIH)=1.264 E(NCS )=0.000 E(NOE )=3.974 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 530317 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 531351 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 532517 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-11043.288 E(kin)=1792.070 temperature=151.171 | | Etotal =-12835.358 grad(E)=18.867 E(BOND)=888.194 E(ANGL)=569.526 | | E(DIHE)=2002.280 E(IMPR)=126.686 E(VDW )=1002.662 E(ELEC)=-17485.383 | | E(HARM)=0.000 E(CDIH)=3.441 E(NCS )=0.000 E(NOE )=57.235 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11030.577 E(kin)=1782.400 temperature=150.355 | | Etotal =-12812.977 grad(E)=19.134 E(BOND)=885.550 E(ANGL)=580.751 | | E(DIHE)=2002.437 E(IMPR)=138.656 E(VDW )=994.993 E(ELEC)=-17464.952 | | E(HARM)=0.000 E(CDIH)=3.778 E(NCS )=0.000 E(NOE )=45.811 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=14.060 E(kin)=12.798 temperature=1.080 | | Etotal =17.753 grad(E)=0.211 E(BOND)=18.995 E(ANGL)=13.960 | | E(DIHE)=3.726 E(IMPR)=6.463 E(VDW )=25.074 E(ELEC)=40.842 | | E(HARM)=0.000 E(CDIH)=0.922 E(NCS )=0.000 E(NOE )=4.771 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-10938.354 E(kin)=1795.144 temperature=151.430 | | Etotal =-12733.498 grad(E)=19.356 E(BOND)=893.418 E(ANGL)=592.611 | | E(DIHE)=2002.236 E(IMPR)=138.792 E(VDW )=941.967 E(ELEC)=-17355.920 | | E(HARM)=0.000 E(CDIH)=3.871 E(NCS )=0.000 E(NOE )=49.527 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=109.336 E(kin)=22.070 temperature=1.862 | | Etotal =93.960 grad(E)=0.353 E(BOND)=21.603 E(ANGL)=19.786 | | E(DIHE)=3.477 E(IMPR)=6.074 E(VDW )=45.665 E(ELEC)=105.351 | | E(HARM)=0.000 E(CDIH)=1.163 E(NCS )=0.000 E(NOE )=5.002 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 533599 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 534577 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-11067.458 E(kin)=1771.113 temperature=149.403 | | Etotal =-12838.572 grad(E)=19.093 E(BOND)=871.227 E(ANGL)=598.340 | | E(DIHE)=2000.303 E(IMPR)=127.674 E(VDW )=990.398 E(ELEC)=-17475.618 | | E(HARM)=0.000 E(CDIH)=3.229 E(NCS )=0.000 E(NOE )=45.874 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11044.978 E(kin)=1780.783 temperature=150.219 | | Etotal =-12825.761 grad(E)=19.147 E(BOND)=885.716 E(ANGL)=581.727 | | E(DIHE)=2001.500 E(IMPR)=132.879 E(VDW )=992.552 E(ELEC)=-17476.907 | | E(HARM)=0.000 E(CDIH)=4.784 E(NCS )=0.000 E(NOE )=51.987 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=13.234 E(kin)=13.998 temperature=1.181 | | Etotal =19.680 grad(E)=0.171 E(BOND)=19.718 E(ANGL)=14.978 | | E(DIHE)=4.757 E(IMPR)=5.232 E(VDW )=9.003 E(ELEC)=17.852 | | E(HARM)=0.000 E(CDIH)=1.135 E(NCS )=0.000 E(NOE )=3.507 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-10965.010 E(kin)=1791.554 temperature=151.127 | | Etotal =-12756.564 grad(E)=19.304 E(BOND)=891.492 E(ANGL)=589.890 | | E(DIHE)=2002.052 E(IMPR)=137.314 E(VDW )=954.613 E(ELEC)=-17386.167 | | E(HARM)=0.000 E(CDIH)=4.099 E(NCS )=0.000 E(NOE )=50.142 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=105.551 E(kin)=21.283 temperature=1.795 | | Etotal =91.182 grad(E)=0.330 E(BOND)=21.409 E(ANGL)=19.285 | | E(DIHE)=3.850 E(IMPR)=6.408 E(VDW )=45.431 E(ELEC)=105.586 | | E(HARM)=0.000 E(CDIH)=1.222 E(NCS )=0.000 E(NOE )=4.793 | | 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] : 23.09673 -7.96755 -2.70750 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 3977 SELRPN: 695 atoms have been selected out of 3977 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 3977 SELRPN: 695 atoms have been selected out of 3977 SELRPN: 695 atoms have been selected out of 3977 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 3977 atoms have been selected out of 3977 SELRPN: 3977 atoms have been selected out of 3977 SELRPN: 3977 atoms have been selected out of 3977 SELRPN: 3977 atoms have been selected out of 3977 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 3977 SELRPN: 7 atoms have been selected out of 3977 SELRPN: 7 atoms have been selected out of 3977 SELRPN: 7 atoms have been selected out of 3977 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 3977 SELRPN: 8 atoms have been selected out of 3977 SELRPN: 8 atoms have been selected out of 3977 SELRPN: 8 atoms have been selected out of 3977 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 3977 SELRPN: 10 atoms have been selected out of 3977 SELRPN: 10 atoms have been selected out of 3977 SELRPN: 10 atoms have been selected out of 3977 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 3977 SELRPN: 3 atoms have been selected out of 3977 SELRPN: 3 atoms have been selected out of 3977 SELRPN: 3 atoms have been selected out of 3977 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 81 atoms have been selected out of 3977 SELRPN: 90 atoms have been selected out of 3977 SELRPN: 90 atoms have been selected out of 3977 SELRPN: 81 atoms have been selected out of 3977 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 89 atoms have been selected out of 3977 SELRPN: 90 atoms have been selected out of 3977 SELRPN: 90 atoms have been selected out of 3977 SELRPN: 90 atoms have been selected out of 3977 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 87 atoms have been selected out of 3977 SELRPN: 90 atoms have been selected out of 3977 SELRPN: 90 atoms have been selected out of 3977 SELRPN: 90 atoms have been selected out of 3977 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 90 atoms have been selected out of 3977 SELRPN: 90 atoms have been selected out of 3977 SELRPN: 90 atoms have been selected out of 3977 SELRPN: 90 atoms have been selected out of 3977 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 21 atoms have been selected out of 3977 SELRPN: 90 atoms have been selected out of 3977 SELRPN: 90 atoms have been selected out of 3977 SELRPN: 90 atoms have been selected out of 3977 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 3977 atoms have been selected out of 3977 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 3977 atoms have been selected out of 3977 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 3977 atoms have been selected out of 3977 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= 11931 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 23.09673 -7.96755 -2.70750 velocity [A/ps] : -0.01161 0.00550 -0.01034 ang. mom. [amu A/ps] : -28957.35797 23636.82442 62515.19216 kin. ener. [Kcal/mol] : 0.06460 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 23.09673 -7.96755 -2.70750 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)=-11295.229 E(kin)=1515.156 temperature=127.812 | | Etotal =-12810.386 grad(E)=19.299 E(BOND)=871.227 E(ANGL)=622.568 | | E(DIHE)=2000.303 E(IMPR)=131.632 E(VDW )=990.398 E(ELEC)=-17475.618 | | E(HARM)=0.000 E(CDIH)=3.229 E(NCS )=0.000 E(NOE )=45.874 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 535029 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 534908 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-11635.397 E(kin)=1493.502 temperature=125.985 | | Etotal =-13128.899 grad(E)=17.830 E(BOND)=834.751 E(ANGL)=515.264 | | E(DIHE)=2001.219 E(IMPR)=118.903 E(VDW )=1001.288 E(ELEC)=-17660.061 | | E(HARM)=0.000 E(CDIH)=4.205 E(NCS )=0.000 E(NOE )=55.532 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11511.018 E(kin)=1522.772 temperature=128.454 | | Etotal =-13033.790 grad(E)=18.140 E(BOND)=839.958 E(ANGL)=550.648 | | E(DIHE)=2003.978 E(IMPR)=121.112 E(VDW )=984.318 E(ELEC)=-17587.837 | | E(HARM)=0.000 E(CDIH)=4.826 E(NCS )=0.000 E(NOE )=49.207 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=99.083 E(kin)=21.997 temperature=1.856 | | Etotal =80.123 grad(E)=0.314 E(BOND)=18.942 E(ANGL)=26.534 | | E(DIHE)=4.142 E(IMPR)=6.560 E(VDW )=9.948 E(ELEC)=50.496 | | E(HARM)=0.000 E(CDIH)=1.358 E(NCS )=0.000 E(NOE )=3.184 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 534757 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 534827 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-11697.852 E(kin)=1487.768 temperature=125.501 | | Etotal =-13185.620 grad(E)=17.502 E(BOND)=805.939 E(ANGL)=528.536 | | E(DIHE)=2007.947 E(IMPR)=117.009 E(VDW )=1021.055 E(ELEC)=-17714.592 | | E(HARM)=0.000 E(CDIH)=4.911 E(NCS )=0.000 E(NOE )=43.575 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-11682.553 E(kin)=1488.977 temperature=125.603 | | Etotal =-13171.530 grad(E)=17.645 E(BOND)=822.230 E(ANGL)=516.647 | | E(DIHE)=2006.257 E(IMPR)=127.546 E(VDW )=1022.294 E(ELEC)=-17718.070 | | E(HARM)=0.000 E(CDIH)=4.340 E(NCS )=0.000 E(NOE )=47.225 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=21.678 E(kin)=11.180 temperature=0.943 | | Etotal =18.736 grad(E)=0.166 E(BOND)=14.254 E(ANGL)=7.528 | | E(DIHE)=2.655 E(IMPR)=5.788 E(VDW )=10.590 E(ELEC)=18.885 | | E(HARM)=0.000 E(CDIH)=1.065 E(NCS )=0.000 E(NOE )=3.492 | | E(COUP)=0.000 E(CARB)=0.000 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)=-11596.785 E(kin)=1505.875 temperature=127.029 | | Etotal =-13102.660 grad(E)=17.893 E(BOND)=831.094 E(ANGL)=533.648 | | E(DIHE)=2005.118 E(IMPR)=124.329 E(VDW )=1003.306 E(ELEC)=-17652.953 | | E(HARM)=0.000 E(CDIH)=4.583 E(NCS )=0.000 E(NOE )=48.216 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=111.802 E(kin)=24.289 temperature=2.049 | | Etotal =90.158 grad(E)=0.353 E(BOND)=18.962 E(ANGL)=25.873 | | E(DIHE)=3.661 E(IMPR)=6.973 E(VDW )=21.589 E(ELEC)=75.455 | | E(HARM)=0.000 E(CDIH)=1.244 E(NCS )=0.000 E(NOE )=3.485 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 534838 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 535118 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-11694.284 E(kin)=1493.343 temperature=125.972 | | Etotal =-13187.627 grad(E)=17.696 E(BOND)=805.207 E(ANGL)=505.182 | | E(DIHE)=2008.968 E(IMPR)=121.565 E(VDW )=1044.147 E(ELEC)=-17722.892 | | E(HARM)=0.000 E(CDIH)=4.031 E(NCS )=0.000 E(NOE )=46.164 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11687.306 E(kin)=1482.012 temperature=125.016 | | Etotal =-13169.318 grad(E)=17.638 E(BOND)=818.505 E(ANGL)=512.790 | | E(DIHE)=2009.252 E(IMPR)=125.010 E(VDW )=1022.319 E(ELEC)=-17711.297 | | E(HARM)=0.000 E(CDIH)=4.029 E(NCS )=0.000 E(NOE )=50.075 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=5.942 E(kin)=11.787 temperature=0.994 | | Etotal =12.663 grad(E)=0.187 E(BOND)=11.781 E(ANGL)=8.916 | | E(DIHE)=2.504 E(IMPR)=5.042 E(VDW )=14.355 E(ELEC)=15.925 | | E(HARM)=0.000 E(CDIH)=1.346 E(NCS )=0.000 E(NOE )=2.778 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-11626.959 E(kin)=1497.920 temperature=126.358 | | Etotal =-13124.879 grad(E)=17.808 E(BOND)=826.898 E(ANGL)=526.695 | | E(DIHE)=2006.496 E(IMPR)=124.556 E(VDW )=1009.644 E(ELEC)=-17672.401 | | E(HARM)=0.000 E(CDIH)=4.398 E(NCS )=0.000 E(NOE )=48.836 | | 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 150 steps ----------------------- | E(kin)+E(total)=100.826 E(kin)=23.794 temperature=2.007 | | Etotal =80.373 grad(E)=0.330 E(BOND)=17.921 E(ANGL)=23.863 | | E(DIHE)=3.850 E(IMPR)=6.402 E(VDW )=21.442 E(ELEC)=68.092 | | E(HARM)=0.000 E(CDIH)=1.305 E(NCS )=0.000 E(NOE )=3.382 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 535415 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 535810 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-11692.352 E(kin)=1472.823 temperature=124.241 | | Etotal =-13165.175 grad(E)=17.756 E(BOND)=811.671 E(ANGL)=535.672 | | E(DIHE)=1999.324 E(IMPR)=117.980 E(VDW )=999.307 E(ELEC)=-17687.767 | | E(HARM)=0.000 E(CDIH)=4.353 E(NCS )=0.000 E(NOE )=54.287 | | 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)=-11696.409 E(kin)=1481.208 temperature=124.948 | | Etotal =-13177.617 grad(E)=17.603 E(BOND)=821.111 E(ANGL)=515.782 | | E(DIHE)=2002.781 E(IMPR)=122.634 E(VDW )=1019.156 E(ELEC)=-17708.597 | | E(HARM)=0.000 E(CDIH)=3.991 E(NCS )=0.000 E(NOE )=45.524 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=5.518 E(kin)=11.585 temperature=0.977 | | Etotal =11.968 grad(E)=0.136 E(BOND)=16.583 E(ANGL)=11.971 | | E(DIHE)=3.186 E(IMPR)=4.317 E(VDW )=23.693 E(ELEC)=23.563 | | E(HARM)=0.000 E(CDIH)=0.786 E(NCS )=0.000 E(NOE )=2.979 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-11644.321 E(kin)=1493.742 temperature=126.005 | | Etotal =-13138.064 grad(E)=17.757 E(BOND)=825.451 E(ANGL)=523.967 | | E(DIHE)=2005.567 E(IMPR)=124.076 E(VDW )=1012.022 E(ELEC)=-17681.450 | | E(HARM)=0.000 E(CDIH)=4.296 E(NCS )=0.000 E(NOE )=48.008 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=92.392 E(kin)=22.595 temperature=1.906 | | Etotal =73.499 grad(E)=0.307 E(BOND)=17.774 E(ANGL)=22.028 | | E(DIHE)=4.030 E(IMPR)=6.008 E(VDW )=22.408 E(ELEC)=62.144 | | E(HARM)=0.000 E(CDIH)=1.210 E(NCS )=0.000 E(NOE )=3.585 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 23.09673 -7.96755 -2.70750 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 3977 SELRPN: 695 atoms have been selected out of 3977 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 3977 SELRPN: 695 atoms have been selected out of 3977 SELRPN: 695 atoms have been selected out of 3977 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 3977 atoms have been selected out of 3977 SELRPN: 3977 atoms have been selected out of 3977 SELRPN: 3977 atoms have been selected out of 3977 SELRPN: 3977 atoms have been selected out of 3977 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 3977 SELRPN: 7 atoms have been selected out of 3977 SELRPN: 7 atoms have been selected out of 3977 SELRPN: 7 atoms have been selected out of 3977 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 3977 SELRPN: 8 atoms have been selected out of 3977 SELRPN: 8 atoms have been selected out of 3977 SELRPN: 8 atoms have been selected out of 3977 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 3977 SELRPN: 10 atoms have been selected out of 3977 SELRPN: 10 atoms have been selected out of 3977 SELRPN: 10 atoms have been selected out of 3977 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 3977 SELRPN: 3 atoms have been selected out of 3977 SELRPN: 3 atoms have been selected out of 3977 SELRPN: 3 atoms have been selected out of 3977 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 81 atoms have been selected out of 3977 SELRPN: 90 atoms have been selected out of 3977 SELRPN: 90 atoms have been selected out of 3977 SELRPN: 81 atoms have been selected out of 3977 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 89 atoms have been selected out of 3977 SELRPN: 90 atoms have been selected out of 3977 SELRPN: 90 atoms have been selected out of 3977 SELRPN: 90 atoms have been selected out of 3977 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 87 atoms have been selected out of 3977 SELRPN: 90 atoms have been selected out of 3977 SELRPN: 90 atoms have been selected out of 3977 SELRPN: 90 atoms have been selected out of 3977 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 90 atoms have been selected out of 3977 SELRPN: 90 atoms have been selected out of 3977 SELRPN: 90 atoms have been selected out of 3977 SELRPN: 90 atoms have been selected out of 3977 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 21 atoms have been selected out of 3977 SELRPN: 90 atoms have been selected out of 3977 SELRPN: 90 atoms have been selected out of 3977 SELRPN: 90 atoms have been selected out of 3977 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 3977 atoms have been selected out of 3977 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 3977 atoms have been selected out of 3977 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 3977 atoms have been selected out of 3977 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= 11931 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 23.09673 -7.96755 -2.70750 velocity [A/ps] : -0.00533 -0.00984 0.01404 ang. mom. [amu A/ps] : 91034.17097 74343.59408 -32661.29339 kin. ener. [Kcal/mol] : 0.07658 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 23.09673 -7.96755 -2.70750 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)=-11971.344 E(kin)=1174.814 temperature=99.102 | | Etotal =-13146.158 grad(E)=17.902 E(BOND)=811.671 E(ANGL)=554.688 | | E(DIHE)=1999.324 E(IMPR)=117.980 E(VDW )=999.307 E(ELEC)=-17687.767 | | E(HARM)=0.000 E(CDIH)=4.353 E(NCS )=0.000 E(NOE )=54.287 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 536308 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 536320 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-12303.706 E(kin)=1212.791 temperature=102.306 | | Etotal =-13516.497 grad(E)=15.703 E(BOND)=739.013 E(ANGL)=460.429 | | E(DIHE)=1999.940 E(IMPR)=107.746 E(VDW )=1080.259 E(ELEC)=-17945.697 | | E(HARM)=0.000 E(CDIH)=3.818 E(NCS )=0.000 E(NOE )=37.996 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12179.747 E(kin)=1226.220 temperature=103.438 | | Etotal =-13405.967 grad(E)=16.355 E(BOND)=766.153 E(ANGL)=472.522 | | E(DIHE)=1999.734 E(IMPR)=115.202 E(VDW )=1031.320 E(ELEC)=-17840.203 | | E(HARM)=0.000 E(CDIH)=3.548 E(NCS )=0.000 E(NOE )=45.758 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=107.954 E(kin)=25.216 temperature=2.127 | | Etotal =92.426 grad(E)=0.417 E(BOND)=15.824 E(ANGL)=22.215 | | E(DIHE)=2.125 E(IMPR)=6.160 E(VDW )=31.037 E(ELEC)=85.242 | | E(HARM)=0.000 E(CDIH)=0.903 E(NCS )=0.000 E(NOE )=6.350 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 536175 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 536469 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-12343.761 E(kin)=1191.267 temperature=100.490 | | Etotal =-13535.029 grad(E)=15.897 E(BOND)=779.686 E(ANGL)=450.011 | | E(DIHE)=2000.502 E(IMPR)=106.021 E(VDW )=1061.451 E(ELEC)=-17977.615 | | E(HARM)=0.000 E(CDIH)=2.460 E(NCS )=0.000 E(NOE )=42.456 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12317.407 E(kin)=1190.048 temperature=100.387 | | Etotal =-13507.454 grad(E)=15.928 E(BOND)=753.395 E(ANGL)=455.002 | | E(DIHE)=1994.982 E(IMPR)=113.253 E(VDW )=1068.561 E(ELEC)=-17944.073 | | E(HARM)=0.000 E(CDIH)=3.082 E(NCS )=0.000 E(NOE )=48.345 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=11.626 E(kin)=9.154 temperature=0.772 | | Etotal =16.800 grad(E)=0.120 E(BOND)=10.488 E(ANGL)=7.880 | | E(DIHE)=3.871 E(IMPR)=4.816 E(VDW )=6.785 E(ELEC)=16.386 | | E(HARM)=0.000 E(CDIH)=0.741 E(NCS )=0.000 E(NOE )=4.962 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-12248.577 E(kin)=1208.134 temperature=101.913 | | Etotal =-13456.711 grad(E)=16.142 E(BOND)=759.774 E(ANGL)=463.762 | | E(DIHE)=1997.358 E(IMPR)=114.227 E(VDW )=1049.940 E(ELEC)=-17892.138 | | E(HARM)=0.000 E(CDIH)=3.315 E(NCS )=0.000 E(NOE )=47.052 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=103.112 E(kin)=26.210 temperature=2.211 | | Etotal =83.590 grad(E)=0.374 E(BOND)=14.863 E(ANGL)=18.829 | | E(DIHE)=3.924 E(IMPR)=5.614 E(VDW )=29.178 E(ELEC)=80.403 | | E(HARM)=0.000 E(CDIH)=0.858 E(NCS )=0.000 E(NOE )=5.843 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 536785 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 537222 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-12361.616 E(kin)=1197.640 temperature=101.028 | | Etotal =-13559.256 grad(E)=15.702 E(BOND)=737.115 E(ANGL)=437.419 | | E(DIHE)=1996.616 E(IMPR)=105.946 E(VDW )=1066.825 E(ELEC)=-17956.452 | | E(HARM)=0.000 E(CDIH)=3.044 E(NCS )=0.000 E(NOE )=50.233 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12362.986 E(kin)=1187.691 temperature=100.188 | | Etotal =-13550.677 grad(E)=15.790 E(BOND)=750.222 E(ANGL)=450.259 | | E(DIHE)=1993.642 E(IMPR)=109.027 E(VDW )=1045.804 E(ELEC)=-17949.310 | | E(HARM)=0.000 E(CDIH)=3.578 E(NCS )=0.000 E(NOE )=46.103 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=6.917 E(kin)=9.229 temperature=0.778 | | Etotal =8.667 grad(E)=0.102 E(BOND)=9.950 E(ANGL)=9.022 | | E(DIHE)=3.153 E(IMPR)=3.761 E(VDW )=11.921 E(ELEC)=16.919 | | E(HARM)=0.000 E(CDIH)=0.955 E(NCS )=0.000 E(NOE )=3.575 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-12286.713 E(kin)=1201.319 temperature=101.338 | | Etotal =-13488.033 grad(E)=16.024 E(BOND)=756.590 E(ANGL)=459.261 | | E(DIHE)=1996.119 E(IMPR)=112.494 E(VDW )=1048.562 E(ELEC)=-17911.195 | | E(HARM)=0.000 E(CDIH)=3.402 E(NCS )=0.000 E(NOE )=46.735 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=100.064 E(kin)=24.067 temperature=2.030 | | Etotal =81.519 grad(E)=0.352 E(BOND)=14.161 E(ANGL)=17.436 | | E(DIHE)=4.080 E(IMPR)=5.634 E(VDW )=24.875 E(ELEC)=71.635 | | E(HARM)=0.000 E(CDIH)=0.900 E(NCS )=0.000 E(NOE )=5.218 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 537887 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 538250 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-12356.447 E(kin)=1178.110 temperature=99.380 | | Etotal =-13534.558 grad(E)=15.870 E(BOND)=754.718 E(ANGL)=462.695 | | E(DIHE)=1996.290 E(IMPR)=108.134 E(VDW )=1106.553 E(ELEC)=-18009.394 | | E(HARM)=0.000 E(CDIH)=4.388 E(NCS )=0.000 E(NOE )=42.059 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12361.980 E(kin)=1184.495 temperature=99.919 | | Etotal =-13546.476 grad(E)=15.781 E(BOND)=751.738 E(ANGL)=454.329 | | E(DIHE)=1991.278 E(IMPR)=107.096 E(VDW )=1076.857 E(ELEC)=-17978.741 | | E(HARM)=0.000 E(CDIH)=4.211 E(NCS )=0.000 E(NOE )=46.757 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=4.993 E(kin)=7.813 temperature=0.659 | | Etotal =8.814 grad(E)=0.076 E(BOND)=10.293 E(ANGL)=12.897 | | E(DIHE)=2.757 E(IMPR)=3.669 E(VDW )=12.053 E(ELEC)=13.683 | | E(HARM)=0.000 E(CDIH)=1.327 E(NCS )=0.000 E(NOE )=2.941 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-12305.530 E(kin)=1197.113 temperature=100.983 | | Etotal =-13502.643 grad(E)=15.964 E(BOND)=755.377 E(ANGL)=458.028 | | E(DIHE)=1994.909 E(IMPR)=111.144 E(VDW )=1055.635 E(ELEC)=-17928.082 | | E(HARM)=0.000 E(CDIH)=3.605 E(NCS )=0.000 E(NOE )=46.741 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=92.618 E(kin)=22.422 temperature=1.891 | | Etotal =75.126 grad(E)=0.325 E(BOND)=13.465 E(ANGL)=16.558 | | E(DIHE)=4.334 E(IMPR)=5.712 E(VDW )=25.505 E(ELEC)=68.927 | | E(HARM)=0.000 E(CDIH)=1.082 E(NCS )=0.000 E(NOE )=4.752 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 23.09673 -7.96755 -2.70750 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 3977 SELRPN: 695 atoms have been selected out of 3977 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 3977 SELRPN: 695 atoms have been selected out of 3977 SELRPN: 695 atoms have been selected out of 3977 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 3977 atoms have been selected out of 3977 SELRPN: 3977 atoms have been selected out of 3977 SELRPN: 3977 atoms have been selected out of 3977 SELRPN: 3977 atoms have been selected out of 3977 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 3977 SELRPN: 7 atoms have been selected out of 3977 SELRPN: 7 atoms have been selected out of 3977 SELRPN: 7 atoms have been selected out of 3977 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 3977 SELRPN: 8 atoms have been selected out of 3977 SELRPN: 8 atoms have been selected out of 3977 SELRPN: 8 atoms have been selected out of 3977 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 3977 SELRPN: 10 atoms have been selected out of 3977 SELRPN: 10 atoms have been selected out of 3977 SELRPN: 10 atoms have been selected out of 3977 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 3977 SELRPN: 3 atoms have been selected out of 3977 SELRPN: 3 atoms have been selected out of 3977 SELRPN: 3 atoms have been selected out of 3977 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 81 atoms have been selected out of 3977 SELRPN: 90 atoms have been selected out of 3977 SELRPN: 90 atoms have been selected out of 3977 SELRPN: 81 atoms have been selected out of 3977 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 89 atoms have been selected out of 3977 SELRPN: 90 atoms have been selected out of 3977 SELRPN: 90 atoms have been selected out of 3977 SELRPN: 90 atoms have been selected out of 3977 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 87 atoms have been selected out of 3977 SELRPN: 90 atoms have been selected out of 3977 SELRPN: 90 atoms have been selected out of 3977 SELRPN: 90 atoms have been selected out of 3977 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 90 atoms have been selected out of 3977 SELRPN: 90 atoms have been selected out of 3977 SELRPN: 90 atoms have been selected out of 3977 SELRPN: 90 atoms have been selected out of 3977 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 21 atoms have been selected out of 3977 SELRPN: 90 atoms have been selected out of 3977 SELRPN: 90 atoms have been selected out of 3977 SELRPN: 90 atoms have been selected out of 3977 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 3977 atoms have been selected out of 3977 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 3977 atoms have been selected out of 3977 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 3977 atoms have been selected out of 3977 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= 11931 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 23.09673 -7.96755 -2.70750 velocity [A/ps] : 0.01024 0.01678 -0.01303 ang. mom. [amu A/ps] : -72768.79045 8756.41816 -17997.92697 kin. ener. [Kcal/mol] : 0.13219 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 23.09673 -7.96755 -2.70750 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)=-12666.896 E(kin)=867.662 temperature=73.192 | | Etotal =-13534.558 grad(E)=15.870 E(BOND)=754.718 E(ANGL)=462.695 | | E(DIHE)=1996.290 E(IMPR)=108.134 E(VDW )=1106.553 E(ELEC)=-18009.394 | | E(HARM)=0.000 E(CDIH)=4.388 E(NCS )=0.000 E(NOE )=42.059 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 538917 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-12970.769 E(kin)=909.161 temperature=76.693 | | Etotal =-13879.930 grad(E)=13.829 E(BOND)=682.572 E(ANGL)=386.740 | | E(DIHE)=1992.838 E(IMPR)=97.785 E(VDW )=1133.477 E(ELEC)=-18222.303 | | E(HARM)=0.000 E(CDIH)=4.193 E(NCS )=0.000 E(NOE )=44.769 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12840.957 E(kin)=926.712 temperature=78.173 | | Etotal =-13767.669 grad(E)=14.396 E(BOND)=699.628 E(ANGL)=407.683 | | E(DIHE)=1991.437 E(IMPR)=101.316 E(VDW )=1101.529 E(ELEC)=-18118.648 | | E(HARM)=0.000 E(CDIH)=3.809 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=93.590 E(kin)=17.626 temperature=1.487 | | Etotal =84.320 grad(E)=0.408 E(BOND)=13.511 E(ANGL)=21.402 | | E(DIHE)=2.367 E(IMPR)=4.942 E(VDW )=18.596 E(ELEC)=65.558 | | E(HARM)=0.000 E(CDIH)=1.113 E(NCS )=0.000 E(NOE )=1.629 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 539031 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-13017.098 E(kin)=885.790 temperature=74.721 | | Etotal =-13902.888 grad(E)=13.656 E(BOND)=700.164 E(ANGL)=387.902 | | E(DIHE)=1994.683 E(IMPR)=96.538 E(VDW )=1157.937 E(ELEC)=-18287.291 | | E(HARM)=0.000 E(CDIH)=3.086 E(NCS )=0.000 E(NOE )=44.093 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12998.324 E(kin)=894.098 temperature=75.422 | | Etotal =-13892.422 grad(E)=13.802 E(BOND)=686.814 E(ANGL)=390.897 | | E(DIHE)=1995.847 E(IMPR)=97.224 E(VDW )=1153.693 E(ELEC)=-18267.041 | | E(HARM)=0.000 E(CDIH)=3.015 E(NCS )=0.000 E(NOE )=47.128 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=11.829 E(kin)=9.737 temperature=0.821 | | Etotal =13.540 grad(E)=0.150 E(BOND)=9.362 E(ANGL)=6.630 | | E(DIHE)=1.834 E(IMPR)=3.359 E(VDW )=13.111 E(ELEC)=20.737 | | E(HARM)=0.000 E(CDIH)=0.744 E(NCS )=0.000 E(NOE )=2.821 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-12919.640 E(kin)=910.405 temperature=76.798 | | Etotal =-13830.045 grad(E)=14.099 E(BOND)=693.221 E(ANGL)=399.290 | | E(DIHE)=1993.642 E(IMPR)=99.270 E(VDW )=1127.611 E(ELEC)=-18192.845 | | E(HARM)=0.000 E(CDIH)=3.412 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=103.153 E(kin)=21.649 temperature=1.826 | | Etotal =86.818 grad(E)=0.427 E(BOND)=13.272 E(ANGL)=17.929 | | E(DIHE)=3.057 E(IMPR)=4.695 E(VDW )=30.645 E(ELEC)=88.708 | | E(HARM)=0.000 E(CDIH)=1.027 E(NCS )=0.000 E(NOE )=2.431 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 539383 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 539702 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-13015.362 E(kin)=891.136 temperature=75.172 | | Etotal =-13906.498 grad(E)=13.644 E(BOND)=673.739 E(ANGL)=399.397 | | E(DIHE)=1991.643 E(IMPR)=99.081 E(VDW )=1158.511 E(ELEC)=-18268.917 | | E(HARM)=0.000 E(CDIH)=3.249 E(NCS )=0.000 E(NOE )=36.800 | | 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)=-13021.197 E(kin)=889.020 temperature=74.994 | | Etotal =-13910.218 grad(E)=13.698 E(BOND)=678.789 E(ANGL)=388.662 | | E(DIHE)=1992.452 E(IMPR)=97.545 E(VDW )=1163.248 E(ELEC)=-18279.364 | | E(HARM)=0.000 E(CDIH)=3.057 E(NCS )=0.000 E(NOE )=45.394 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=3.447 E(kin)=8.611 temperature=0.726 | | Etotal =8.900 grad(E)=0.142 E(BOND)=9.233 E(ANGL)=7.090 | | E(DIHE)=3.310 E(IMPR)=2.543 E(VDW )=5.308 E(ELEC)=6.909 | | E(HARM)=0.000 E(CDIH)=0.867 E(NCS )=0.000 E(NOE )=4.073 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-12953.493 E(kin)=903.277 temperature=76.196 | | Etotal =-13856.769 grad(E)=13.965 E(BOND)=688.410 E(ANGL)=395.747 | | E(DIHE)=1993.245 E(IMPR)=98.695 E(VDW )=1139.490 E(ELEC)=-18221.684 | | E(HARM)=0.000 E(CDIH)=3.294 E(NCS )=0.000 E(NOE )=46.033 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=96.900 E(kin)=20.947 temperature=1.767 | | Etotal =80.496 grad(E)=0.405 E(BOND)=13.861 E(ANGL)=16.005 | | E(DIHE)=3.193 E(IMPR)=4.185 E(VDW )=30.293 E(ELEC)=83.219 | | E(HARM)=0.000 E(CDIH)=0.991 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 | ------------------------------------------------------------------------------- NBONDS: found 540080 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 540446 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-13005.375 E(kin)=880.583 temperature=74.282 | | Etotal =-13885.957 grad(E)=13.929 E(BOND)=671.405 E(ANGL)=401.667 | | E(DIHE)=1988.063 E(IMPR)=93.928 E(VDW )=1114.359 E(ELEC)=-18204.915 | | E(HARM)=0.000 E(CDIH)=3.833 E(NCS )=0.000 E(NOE )=45.703 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13016.600 E(kin)=887.875 temperature=74.897 | | Etotal =-13904.474 grad(E)=13.718 E(BOND)=680.420 E(ANGL)=390.598 | | E(DIHE)=1990.470 E(IMPR)=95.615 E(VDW )=1132.528 E(ELEC)=-18242.927 | | E(HARM)=0.000 E(CDIH)=3.310 E(NCS )=0.000 E(NOE )=45.513 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=4.795 E(kin)=7.816 temperature=0.659 | | Etotal =9.724 grad(E)=0.149 E(BOND)=7.855 E(ANGL)=7.104 | | E(DIHE)=3.764 E(IMPR)=3.117 E(VDW )=17.822 E(ELEC)=22.587 | | E(HARM)=0.000 E(CDIH)=0.572 E(NCS )=0.000 E(NOE )=3.766 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-12969.269 E(kin)=899.426 temperature=75.872 | | Etotal =-13868.696 grad(E)=13.903 E(BOND)=686.413 E(ANGL)=394.460 | | E(DIHE)=1992.551 E(IMPR)=97.925 E(VDW )=1137.750 E(ELEC)=-18226.995 | | E(HARM)=0.000 E(CDIH)=3.298 E(NCS )=0.000 E(NOE )=45.903 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=88.288 E(kin)=19.719 temperature=1.663 | | Etotal =72.870 grad(E)=0.374 E(BOND)=13.095 E(ANGL)=14.481 | | E(DIHE)=3.554 E(IMPR)=4.164 E(VDW )=27.870 E(ELEC)=73.527 | | E(HARM)=0.000 E(CDIH)=0.904 E(NCS )=0.000 E(NOE )=3.294 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 23.09673 -7.96755 -2.70750 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 3977 SELRPN: 695 atoms have been selected out of 3977 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 3977 SELRPN: 695 atoms have been selected out of 3977 SELRPN: 695 atoms have been selected out of 3977 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 3977 atoms have been selected out of 3977 SELRPN: 3977 atoms have been selected out of 3977 SELRPN: 3977 atoms have been selected out of 3977 SELRPN: 3977 atoms have been selected out of 3977 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 3977 SELRPN: 7 atoms have been selected out of 3977 SELRPN: 7 atoms have been selected out of 3977 SELRPN: 7 atoms have been selected out of 3977 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 3977 SELRPN: 8 atoms have been selected out of 3977 SELRPN: 8 atoms have been selected out of 3977 SELRPN: 8 atoms have been selected out of 3977 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 3977 SELRPN: 10 atoms have been selected out of 3977 SELRPN: 10 atoms have been selected out of 3977 SELRPN: 10 atoms have been selected out of 3977 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 3977 SELRPN: 3 atoms have been selected out of 3977 SELRPN: 3 atoms have been selected out of 3977 SELRPN: 3 atoms have been selected out of 3977 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 81 atoms have been selected out of 3977 SELRPN: 90 atoms have been selected out of 3977 SELRPN: 90 atoms have been selected out of 3977 SELRPN: 81 atoms have been selected out of 3977 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 89 atoms have been selected out of 3977 SELRPN: 90 atoms have been selected out of 3977 SELRPN: 90 atoms have been selected out of 3977 SELRPN: 90 atoms have been selected out of 3977 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 87 atoms have been selected out of 3977 SELRPN: 90 atoms have been selected out of 3977 SELRPN: 90 atoms have been selected out of 3977 SELRPN: 90 atoms have been selected out of 3977 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 90 atoms have been selected out of 3977 SELRPN: 90 atoms have been selected out of 3977 SELRPN: 90 atoms have been selected out of 3977 SELRPN: 90 atoms have been selected out of 3977 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 21 atoms have been selected out of 3977 SELRPN: 90 atoms have been selected out of 3977 SELRPN: 90 atoms have been selected out of 3977 SELRPN: 90 atoms have been selected out of 3977 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 3977 atoms have been selected out of 3977 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 3977 atoms have been selected out of 3977 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 3977 atoms have been selected out of 3977 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= 11931 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 23.09673 -7.96755 -2.70750 velocity [A/ps] : -0.00176 0.00534 0.00396 ang. mom. [amu A/ps] : 47769.29945 -12663.97634 -48788.76844 kin. ener. [Kcal/mol] : 0.01125 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 23.09673 -7.96755 -2.70750 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)=-13294.826 E(kin)=591.132 temperature=49.865 | | Etotal =-13885.957 grad(E)=13.929 E(BOND)=671.405 E(ANGL)=401.667 | | E(DIHE)=1988.063 E(IMPR)=93.928 E(VDW )=1114.359 E(ELEC)=-18204.915 | | E(HARM)=0.000 E(CDIH)=3.833 E(NCS )=0.000 E(NOE )=45.703 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 540652 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-13618.487 E(kin)=606.818 temperature=51.188 | | Etotal =-14225.305 grad(E)=11.304 E(BOND)=614.001 E(ANGL)=333.774 | | E(DIHE)=1987.046 E(IMPR)=83.974 E(VDW )=1141.003 E(ELEC)=-18425.011 | | E(HARM)=0.000 E(CDIH)=2.736 E(NCS )=0.000 E(NOE )=37.172 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13501.869 E(kin)=632.313 temperature=53.339 | | Etotal =-14134.182 grad(E)=11.814 E(BOND)=620.811 E(ANGL)=340.074 | | E(DIHE)=1988.009 E(IMPR)=85.879 E(VDW )=1109.230 E(ELEC)=-18324.932 | | E(HARM)=0.000 E(CDIH)=2.432 E(NCS )=0.000 E(NOE )=44.313 | | 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)=99.730 E(kin)=24.737 temperature=2.087 | | Etotal =82.397 grad(E)=0.611 E(BOND)=15.697 E(ANGL)=17.567 | | E(DIHE)=2.311 E(IMPR)=2.919 E(VDW )=14.851 E(ELEC)=64.800 | | E(HARM)=0.000 E(CDIH)=0.483 E(NCS )=0.000 E(NOE )=2.324 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 540784 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-13667.636 E(kin)=601.679 temperature=50.755 | | Etotal =-14269.316 grad(E)=10.783 E(BOND)=624.020 E(ANGL)=314.451 | | E(DIHE)=1993.858 E(IMPR)=77.762 E(VDW )=1203.958 E(ELEC)=-18529.753 | | E(HARM)=0.000 E(CDIH)=2.271 E(NCS )=0.000 E(NOE )=44.118 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13646.419 E(kin)=598.433 temperature=50.481 | | Etotal =-14244.852 grad(E)=11.169 E(BOND)=606.817 E(ANGL)=321.609 | | E(DIHE)=1990.915 E(IMPR)=84.055 E(VDW )=1182.687 E(ELEC)=-18476.742 | | E(HARM)=0.000 E(CDIH)=2.748 E(NCS )=0.000 E(NOE )=43.058 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=12.592 E(kin)=8.984 temperature=0.758 | | Etotal =14.867 grad(E)=0.302 E(BOND)=10.873 E(ANGL)=8.053 | | E(DIHE)=4.011 E(IMPR)=2.619 E(VDW )=21.884 E(ELEC)=34.754 | | E(HARM)=0.000 E(CDIH)=0.531 E(NCS )=0.000 E(NOE )=2.334 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-13574.144 E(kin)=615.373 temperature=51.910 | | Etotal =-14189.517 grad(E)=11.492 E(BOND)=613.814 E(ANGL)=330.842 | | E(DIHE)=1989.462 E(IMPR)=84.967 E(VDW )=1145.958 E(ELEC)=-18400.837 | | E(HARM)=0.000 E(CDIH)=2.590 E(NCS )=0.000 E(NOE )=43.686 | | 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 100 steps ----------------------- | E(kin)+E(total)=101.371 E(kin)=25.165 temperature=2.123 | | Etotal =81.038 grad(E)=0.580 E(BOND)=15.208 E(ANGL)=16.491 | | E(DIHE)=3.581 E(IMPR)=2.919 E(VDW )=41.215 E(ELEC)=92.005 | | E(HARM)=0.000 E(CDIH)=0.532 E(NCS )=0.000 E(NOE )=2.412 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 541300 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 541973 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-13664.269 E(kin)=602.325 temperature=50.809 | | Etotal =-14266.594 grad(E)=10.820 E(BOND)=609.761 E(ANGL)=299.103 | | E(DIHE)=1990.628 E(IMPR)=82.599 E(VDW )=1184.179 E(ELEC)=-18482.684 | | E(HARM)=0.000 E(CDIH)=2.619 E(NCS )=0.000 E(NOE )=47.201 | | 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)=-13668.002 E(kin)=592.363 temperature=49.969 | | Etotal =-14260.365 grad(E)=11.072 E(BOND)=608.136 E(ANGL)=317.432 | | E(DIHE)=1991.210 E(IMPR)=84.058 E(VDW )=1188.326 E(ELEC)=-18497.191 | | E(HARM)=0.000 E(CDIH)=2.830 E(NCS )=0.000 E(NOE )=44.834 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=2.394 E(kin)=5.933 temperature=0.501 | | Etotal =6.585 grad(E)=0.198 E(BOND)=7.651 E(ANGL)=7.701 | | E(DIHE)=3.619 E(IMPR)=2.003 E(VDW )=7.715 E(ELEC)=12.454 | | E(HARM)=0.000 E(CDIH)=0.556 E(NCS )=0.000 E(NOE )=3.161 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-13605.430 E(kin)=607.703 temperature=51.263 | | Etotal =-14213.133 grad(E)=11.352 E(BOND)=611.921 E(ANGL)=326.372 | | E(DIHE)=1990.045 E(IMPR)=84.664 E(VDW )=1160.081 E(ELEC)=-18432.955 | | E(HARM)=0.000 E(CDIH)=2.670 E(NCS )=0.000 E(NOE )=44.068 | | 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 150 steps ----------------------- | E(kin)+E(total)=93.863 E(kin)=23.486 temperature=1.981 | | Etotal =74.216 grad(E)=0.526 E(BOND)=13.448 E(ANGL)=15.525 | | E(DIHE)=3.687 E(IMPR)=2.684 E(VDW )=39.385 E(ELEC)=88.080 | | E(HARM)=0.000 E(CDIH)=0.552 E(NCS )=0.000 E(NOE )=2.739 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 542336 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-13647.819 E(kin)=585.288 temperature=49.372 | | Etotal =-14233.107 grad(E)=11.304 E(BOND)=620.432 E(ANGL)=333.668 | | E(DIHE)=1990.639 E(IMPR)=76.957 E(VDW )=1196.040 E(ELEC)=-18497.017 | | E(HARM)=0.000 E(CDIH)=4.137 E(NCS )=0.000 E(NOE )=42.037 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13660.233 E(kin)=590.468 temperature=49.809 | | Etotal =-14250.700 grad(E)=11.112 E(BOND)=610.800 E(ANGL)=324.968 | | E(DIHE)=1988.567 E(IMPR)=80.775 E(VDW )=1181.895 E(ELEC)=-18483.520 | | E(HARM)=0.000 E(CDIH)=2.525 E(NCS )=0.000 E(NOE )=43.288 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=4.493 E(kin)=4.840 temperature=0.408 | | Etotal =7.960 grad(E)=0.162 E(BOND)=7.936 E(ANGL)=8.172 | | E(DIHE)=1.750 E(IMPR)=2.638 E(VDW )=7.569 E(ELEC)=8.578 | | E(HARM)=0.000 E(CDIH)=0.564 E(NCS )=0.000 E(NOE )=1.459 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-13619.131 E(kin)=603.394 temperature=50.900 | | Etotal =-14222.525 grad(E)=11.292 E(BOND)=611.641 E(ANGL)=326.021 | | E(DIHE)=1989.675 E(IMPR)=83.692 E(VDW )=1165.535 E(ELEC)=-18445.596 | | E(HARM)=0.000 E(CDIH)=2.634 E(NCS )=0.000 E(NOE )=43.873 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=84.711 E(kin)=21.800 temperature=1.839 | | Etotal =66.419 grad(E)=0.474 E(BOND)=12.313 E(ANGL)=14.066 | | E(DIHE)=3.372 E(IMPR)=3.159 E(VDW )=35.594 E(ELEC)=79.476 | | E(HARM)=0.000 E(CDIH)=0.558 E(NCS )=0.000 E(NOE )=2.505 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 23.09673 -7.96755 -2.70750 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 3977 SELRPN: 695 atoms have been selected out of 3977 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 3977 SELRPN: 695 atoms have been selected out of 3977 SELRPN: 695 atoms have been selected out of 3977 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 3977 atoms have been selected out of 3977 SELRPN: 3977 atoms have been selected out of 3977 SELRPN: 3977 atoms have been selected out of 3977 SELRPN: 3977 atoms have been selected out of 3977 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 3977 SELRPN: 7 atoms have been selected out of 3977 SELRPN: 7 atoms have been selected out of 3977 SELRPN: 7 atoms have been selected out of 3977 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 3977 SELRPN: 8 atoms have been selected out of 3977 SELRPN: 8 atoms have been selected out of 3977 SELRPN: 8 atoms have been selected out of 3977 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 3977 SELRPN: 10 atoms have been selected out of 3977 SELRPN: 10 atoms have been selected out of 3977 SELRPN: 10 atoms have been selected out of 3977 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 3977 SELRPN: 3 atoms have been selected out of 3977 SELRPN: 3 atoms have been selected out of 3977 SELRPN: 3 atoms have been selected out of 3977 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 81 atoms have been selected out of 3977 SELRPN: 90 atoms have been selected out of 3977 SELRPN: 90 atoms have been selected out of 3977 SELRPN: 81 atoms have been selected out of 3977 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 89 atoms have been selected out of 3977 SELRPN: 90 atoms have been selected out of 3977 SELRPN: 90 atoms have been selected out of 3977 SELRPN: 90 atoms have been selected out of 3977 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 87 atoms have been selected out of 3977 SELRPN: 90 atoms have been selected out of 3977 SELRPN: 90 atoms have been selected out of 3977 SELRPN: 90 atoms have been selected out of 3977 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 90 atoms have been selected out of 3977 SELRPN: 90 atoms have been selected out of 3977 SELRPN: 90 atoms have been selected out of 3977 SELRPN: 90 atoms have been selected out of 3977 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 21 atoms have been selected out of 3977 SELRPN: 90 atoms have been selected out of 3977 SELRPN: 90 atoms have been selected out of 3977 SELRPN: 90 atoms have been selected out of 3977 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 3977 atoms have been selected out of 3977 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 3977 atoms have been selected out of 3977 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 3977 atoms have been selected out of 3977 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= 11931 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 23.09673 -7.96755 -2.70750 velocity [A/ps] : 0.00467 0.01578 -0.00631 ang. mom. [amu A/ps] : -20380.87132 -1842.33196 -48625.77625 kin. ener. [Kcal/mol] : 0.07384 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 23.09673 -7.96755 -2.70750 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)=-13929.115 E(kin)=303.992 temperature=25.643 | | Etotal =-14233.107 grad(E)=11.304 E(BOND)=620.432 E(ANGL)=333.668 | | E(DIHE)=1990.639 E(IMPR)=76.957 E(VDW )=1196.040 E(ELEC)=-18497.017 | | E(HARM)=0.000 E(CDIH)=4.137 E(NCS )=0.000 E(NOE )=42.037 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-14257.772 E(kin)=309.139 temperature=26.078 | | Etotal =-14566.911 grad(E)=7.948 E(BOND)=541.651 E(ANGL)=252.433 | | E(DIHE)=1986.503 E(IMPR)=68.100 E(VDW )=1204.465 E(ELEC)=-18667.703 | | E(HARM)=0.000 E(CDIH)=2.334 E(NCS )=0.000 E(NOE )=45.305 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14140.917 E(kin)=336.308 temperature=28.369 | | Etotal =-14477.226 grad(E)=8.609 E(BOND)=552.274 E(ANGL)=276.468 | | E(DIHE)=1986.258 E(IMPR)=69.973 E(VDW )=1180.036 E(ELEC)=-18587.931 | | E(HARM)=0.000 E(CDIH)=2.584 E(NCS )=0.000 E(NOE )=43.112 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=100.578 E(kin)=22.970 temperature=1.938 | | Etotal =81.687 grad(E)=0.722 E(BOND)=13.618 E(ANGL)=18.101 | | E(DIHE)=1.990 E(IMPR)=3.478 E(VDW )=12.808 E(ELEC)=47.400 | | E(HARM)=0.000 E(CDIH)=0.649 E(NCS )=0.000 E(NOE )=1.221 | | 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 543321 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-14302.876 E(kin)=300.951 temperature=25.387 | | Etotal =-14603.827 grad(E)=7.417 E(BOND)=548.979 E(ANGL)=256.820 | | E(DIHE)=1987.161 E(IMPR)=64.026 E(VDW )=1254.488 E(ELEC)=-18758.878 | | E(HARM)=0.000 E(CDIH)=1.532 E(NCS )=0.000 E(NOE )=42.044 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14283.161 E(kin)=301.588 temperature=25.441 | | Etotal =-14584.749 grad(E)=7.743 E(BOND)=539.038 E(ANGL)=258.160 | | E(DIHE)=1985.599 E(IMPR)=69.320 E(VDW )=1235.752 E(ELEC)=-18717.504 | | E(HARM)=0.000 E(CDIH)=2.309 E(NCS )=0.000 E(NOE )=42.578 | | 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)=11.441 E(kin)=5.986 temperature=0.505 | | Etotal =12.055 grad(E)=0.249 E(BOND)=7.619 E(ANGL)=4.456 | | E(DIHE)=1.964 E(IMPR)=1.675 E(VDW )=14.115 E(ELEC)=26.184 | | E(HARM)=0.000 E(CDIH)=0.496 E(NCS )=0.000 E(NOE )=1.757 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-14212.039 E(kin)=318.948 temperature=26.905 | | Etotal =-14530.987 grad(E)=8.176 E(BOND)=545.656 E(ANGL)=267.314 | | E(DIHE)=1985.928 E(IMPR)=69.647 E(VDW )=1207.894 E(ELEC)=-18652.718 | | E(HARM)=0.000 E(CDIH)=2.446 E(NCS )=0.000 E(NOE )=42.845 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=100.905 E(kin)=24.147 temperature=2.037 | | Etotal =79.368 grad(E)=0.692 E(BOND)=12.867 E(ANGL)=16.048 | | E(DIHE)=2.004 E(IMPR)=2.749 E(VDW )=30.947 E(ELEC)=75.256 | | E(HARM)=0.000 E(CDIH)=0.594 E(NCS )=0.000 E(NOE )=1.537 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 543944 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-14297.622 E(kin)=302.405 temperature=25.510 | | Etotal =-14600.027 grad(E)=7.397 E(BOND)=539.791 E(ANGL)=255.419 | | E(DIHE)=1984.395 E(IMPR)=68.224 E(VDW )=1211.706 E(ELEC)=-18702.264 | | E(HARM)=0.000 E(CDIH)=2.224 E(NCS )=0.000 E(NOE )=40.478 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14300.784 E(kin)=295.738 temperature=24.947 | | Etotal =-14596.522 grad(E)=7.637 E(BOND)=535.447 E(ANGL)=255.617 | | E(DIHE)=1986.265 E(IMPR)=69.073 E(VDW )=1231.372 E(ELEC)=-18718.166 | | E(HARM)=0.000 E(CDIH)=2.289 E(NCS )=0.000 E(NOE )=41.580 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=1.622 E(kin)=4.152 temperature=0.350 | | Etotal =4.474 grad(E)=0.172 E(BOND)=6.662 E(ANGL)=4.196 | | E(DIHE)=2.434 E(IMPR)=1.534 E(VDW )=12.145 E(ELEC)=16.166 | | E(HARM)=0.000 E(CDIH)=0.489 E(NCS )=0.000 E(NOE )=1.152 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-14241.621 E(kin)=311.211 temperature=26.252 | | Etotal =-14552.832 grad(E)=7.997 E(BOND)=542.253 E(ANGL)=263.415 | | E(DIHE)=1986.041 E(IMPR)=69.456 E(VDW )=1215.720 E(ELEC)=-18674.534 | | E(HARM)=0.000 E(CDIH)=2.394 E(NCS )=0.000 E(NOE )=42.423 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=92.406 E(kin)=22.676 temperature=1.913 | | Etotal =71.837 grad(E)=0.628 E(BOND)=12.179 E(ANGL)=14.421 | | E(DIHE)=2.163 E(IMPR)=2.428 E(VDW )=28.463 E(ELEC)=69.388 | | E(HARM)=0.000 E(CDIH)=0.566 E(NCS )=0.000 E(NOE )=1.540 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 544593 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-14276.328 E(kin)=292.291 temperature=24.656 | | Etotal =-14568.619 grad(E)=7.963 E(BOND)=547.946 E(ANGL)=262.949 | | E(DIHE)=1982.375 E(IMPR)=70.712 E(VDW )=1223.996 E(ELEC)=-18701.543 | | E(HARM)=0.000 E(CDIH)=2.908 E(NCS )=0.000 E(NOE )=42.039 | | 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)=-14287.340 E(kin)=293.726 temperature=24.777 | | Etotal =-14581.066 grad(E)=7.719 E(BOND)=535.857 E(ANGL)=257.819 | | E(DIHE)=1983.433 E(IMPR)=69.780 E(VDW )=1214.150 E(ELEC)=-18685.460 | | E(HARM)=0.000 E(CDIH)=1.988 E(NCS )=0.000 E(NOE )=41.366 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=5.403 E(kin)=3.519 temperature=0.297 | | Etotal =6.506 grad(E)=0.147 E(BOND)=7.276 E(ANGL)=3.987 | | E(DIHE)=1.988 E(IMPR)=2.453 E(VDW )=8.138 E(ELEC)=9.179 | | E(HARM)=0.000 E(CDIH)=0.379 E(NCS )=0.000 E(NOE )=1.499 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-14253.050 E(kin)=306.840 temperature=25.884 | | Etotal =-14559.890 grad(E)=7.927 E(BOND)=540.654 E(ANGL)=262.016 | | E(DIHE)=1985.389 E(IMPR)=69.537 E(VDW )=1215.327 E(ELEC)=-18677.265 | | E(HARM)=0.000 E(CDIH)=2.293 E(NCS )=0.000 E(NOE )=42.159 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=82.483 E(kin)=21.120 temperature=1.782 | | Etotal =63.486 grad(E)=0.562 E(BOND)=11.495 E(ANGL)=12.877 | | E(DIHE)=2.402 E(IMPR)=2.438 E(VDW )=24.992 E(ELEC)=60.452 | | E(HARM)=0.000 E(CDIH)=0.554 E(NCS )=0.000 E(NOE )=1.597 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 23.09673 -7.96755 -2.70750 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= 11931 --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-14568.619 grad(E)=7.963 E(BOND)=547.946 E(ANGL)=262.949 | | E(DIHE)=1982.375 E(IMPR)=70.712 E(VDW )=1223.996 E(ELEC)=-18701.543 | | E(HARM)=0.000 E(CDIH)=2.908 E(NCS )=0.000 E(NOE )=42.039 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.0000 ----------------------- | Etotal =-14576.407 grad(E)=7.615 E(BOND)=544.156 E(ANGL)=259.653 | | E(DIHE)=1982.367 E(IMPR)=70.072 E(VDW )=1223.899 E(ELEC)=-18701.451 | | E(HARM)=0.000 E(CDIH)=2.859 E(NCS )=0.000 E(NOE )=42.039 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 3 ------ stepsize= 0.0001 ----------------------- | Etotal =-14630.733 grad(E)=4.825 E(BOND)=516.364 E(ANGL)=237.540 | | E(DIHE)=1982.348 E(IMPR)=65.949 E(VDW )=1223.140 E(ELEC)=-18700.626 | | E(HARM)=0.000 E(CDIH)=2.506 E(NCS )=0.000 E(NOE )=42.046 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0001 ----------------------- | Etotal =-14659.131 grad(E)=4.183 E(BOND)=496.458 E(ANGL)=229.473 | | E(DIHE)=1982.482 E(IMPR)=65.184 E(VDW )=1222.431 E(ELEC)=-18699.466 | | E(HARM)=0.000 E(CDIH)=2.233 E(NCS )=0.000 E(NOE )=42.074 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0002 ----------------------- | Etotal =-14677.257 grad(E)=5.591 E(BOND)=480.282 E(ANGL)=224.271 | | E(DIHE)=1982.099 E(IMPR)=70.935 E(VDW )=1221.094 E(ELEC)=-18699.908 | | E(HARM)=0.000 E(CDIH)=2.140 E(NCS )=0.000 E(NOE )=41.828 | | 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= 6 ------ stepsize= -0.0001 ----------------------- | Etotal =-14678.737 grad(E)=4.293 E(BOND)=482.698 E(ANGL)=225.081 | | E(DIHE)=1982.165 E(IMPR)=65.748 E(VDW )=1221.357 E(ELEC)=-18699.814 | | E(HARM)=0.000 E(CDIH)=2.151 E(NCS )=0.000 E(NOE )=41.878 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0002 ----------------------- | Etotal =-14701.528 grad(E)=2.314 E(BOND)=473.575 E(ANGL)=219.243 | | E(DIHE)=1981.992 E(IMPR)=60.192 E(VDW )=1220.132 E(ELEC)=-18700.401 | | E(HARM)=0.000 E(CDIH)=2.174 E(NCS )=0.000 E(NOE )=41.567 | | 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= 8 ------ stepsize= 0.0000 ----------------------- | Etotal =-14702.148 grad(E)=2.635 E(BOND)=473.468 E(ANGL)=218.855 | | E(DIHE)=1981.973 E(IMPR)=60.435 E(VDW )=1219.932 E(ELEC)=-18700.515 | | E(HARM)=0.000 E(CDIH)=2.193 E(NCS )=0.000 E(NOE )=41.512 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= 0.0002 ----------------------- | Etotal =-14709.980 grad(E)=2.978 E(BOND)=470.363 E(ANGL)=215.823 | | E(DIHE)=1981.932 E(IMPR)=60.628 E(VDW )=1218.918 E(ELEC)=-18701.130 | | E(HARM)=0.000 E(CDIH)=2.098 E(NCS )=0.000 E(NOE )=41.388 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 10 ------ stepsize= 0.0000 ----------------------- | Etotal =-14710.079 grad(E)=2.665 E(BOND)=470.550 E(ANGL)=216.052 | | E(DIHE)=1981.930 E(IMPR)=59.940 E(VDW )=1219.015 E(ELEC)=-18701.069 | | E(HARM)=0.000 E(CDIH)=2.104 E(NCS )=0.000 E(NOE )=41.399 | | E(COUP)=0.000 E(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 =-14721.303 grad(E)=1.846 E(BOND)=467.243 E(ANGL)=212.755 | | E(DIHE)=1982.150 E(IMPR)=58.212 E(VDW )=1217.711 E(ELEC)=-18702.791 | | E(HARM)=0.000 E(CDIH)=2.117 E(NCS )=0.000 E(NOE )=41.300 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= 0.0001 ----------------------- | Etotal =-14723.643 grad(E)=2.526 E(BOND)=466.937 E(ANGL)=211.579 | | E(DIHE)=1982.349 E(IMPR)=59.191 E(VDW )=1216.880 E(ELEC)=-18704.010 | | E(HARM)=0.000 E(CDIH)=2.179 E(NCS )=0.000 E(NOE )=41.252 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= 0.0003 ----------------------- | Etotal =-14735.044 grad(E)=2.642 E(BOND)=464.625 E(ANGL)=208.588 | | E(DIHE)=1982.510 E(IMPR)=60.186 E(VDW )=1214.108 E(ELEC)=-18708.426 | | E(HARM)=0.000 E(CDIH)=2.322 E(NCS )=0.000 E(NOE )=41.043 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= 0.0000 ----------------------- | Etotal =-14735.091 grad(E)=2.479 E(BOND)=464.554 E(ANGL)=208.625 | | E(DIHE)=1982.487 E(IMPR)=59.789 E(VDW )=1214.258 E(ELEC)=-18708.162 | | E(HARM)=0.000 E(CDIH)=2.306 E(NCS )=0.000 E(NOE )=41.053 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 15 ------ stepsize= 0.0003 ----------------------- | Etotal =-14740.758 grad(E)=4.163 E(BOND)=465.334 E(ANGL)=207.282 | | E(DIHE)=1982.804 E(IMPR)=62.848 E(VDW )=1212.006 E(ELEC)=-18714.093 | | E(HARM)=0.000 E(CDIH)=2.273 E(NCS )=0.000 E(NOE )=40.788 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 16 ------ stepsize= -0.0001 ----------------------- | Etotal =-14742.514 grad(E)=2.682 E(BOND)=464.388 E(ANGL)=207.338 | | E(DIHE)=1982.678 E(IMPR)=59.430 E(VDW )=1212.678 E(ELEC)=-18712.159 | | E(HARM)=0.000 E(CDIH)=2.269 E(NCS )=0.000 E(NOE )=40.864 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 17 ------ stepsize= 0.0002 ----------------------- | Etotal =-14752.549 grad(E)=1.855 E(BOND)=465.241 E(ANGL)=205.838 | | E(DIHE)=1982.662 E(IMPR)=57.543 E(VDW )=1211.154 E(ELEC)=-18717.716 | | E(HARM)=0.000 E(CDIH)=2.057 E(NCS )=0.000 E(NOE )=40.671 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 18 ------ stepsize= 0.0001 ----------------------- | Etotal =-14753.971 grad(E)=2.465 E(BOND)=466.759 E(ANGL)=205.722 | | E(DIHE)=1982.718 E(IMPR)=58.536 E(VDW )=1210.459 E(ELEC)=-18720.727 | | E(HARM)=0.000 E(CDIH)=1.977 E(NCS )=0.000 E(NOE )=40.585 | | 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= 19 ------ stepsize= 0.0003 ----------------------- | Etotal =-14765.635 grad(E)=1.821 E(BOND)=468.121 E(ANGL)=204.970 | | E(DIHE)=1982.754 E(IMPR)=57.598 E(VDW )=1208.735 E(ELEC)=-18730.106 | | E(HARM)=0.000 E(CDIH)=1.831 E(NCS )=0.000 E(NOE )=40.462 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 20 ------ stepsize= 0.0001 ----------------------- | Etotal =-14766.149 grad(E)=2.200 E(BOND)=469.265 E(ANGL)=205.343 | | E(DIHE)=1982.836 E(IMPR)=58.284 E(VDW )=1208.393 E(ELEC)=-18732.519 | | E(HARM)=0.000 E(CDIH)=1.807 E(NCS )=0.000 E(NOE )=40.442 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 21 ------ stepsize= 0.0003 ----------------------- | Etotal =-14775.753 grad(E)=1.975 E(BOND)=471.614 E(ANGL)=204.119 | | E(DIHE)=1982.837 E(IMPR)=58.115 E(VDW )=1206.559 E(ELEC)=-18741.274 | | E(HARM)=0.000 E(CDIH)=1.920 E(NCS )=0.000 E(NOE )=40.356 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 22 ------ stepsize= 0.0000 ----------------------- | Etotal =-14775.754 grad(E)=1.955 E(BOND)=471.552 E(ANGL)=204.115 | | E(DIHE)=1982.836 E(IMPR)=58.077 E(VDW )=1206.574 E(ELEC)=-18741.183 | | E(HARM)=0.000 E(CDIH)=1.917 E(NCS )=0.000 E(NOE )=40.357 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 23 ------ stepsize= 0.0003 ----------------------- | Etotal =-14777.994 grad(E)=3.303 E(BOND)=474.495 E(ANGL)=203.497 | | E(DIHE)=1982.069 E(IMPR)=61.259 E(VDW )=1205.080 E(ELEC)=-18746.543 | | E(HARM)=0.000 E(CDIH)=1.957 E(NCS )=0.000 E(NOE )=40.192 | | 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= 24 ------ stepsize= -0.0001 ----------------------- | Etotal =-14780.200 grad(E)=1.762 E(BOND)=472.643 E(ANGL)=203.380 | | E(DIHE)=1982.365 E(IMPR)=57.926 E(VDW )=1205.634 E(ELEC)=-18744.335 | | E(HARM)=0.000 E(CDIH)=1.930 E(NCS )=0.000 E(NOE )=40.256 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 25 ------ stepsize= 0.0002 ----------------------- | Etotal =-14784.712 grad(E)=1.429 E(BOND)=472.758 E(ANGL)=202.715 | | E(DIHE)=1982.135 E(IMPR)=57.263 E(VDW )=1204.882 E(ELEC)=-18746.481 | | E(HARM)=0.000 E(CDIH)=1.877 E(NCS )=0.000 E(NOE )=40.140 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 26 ------ stepsize= 0.0001 ----------------------- | Etotal =-14785.012 grad(E)=1.813 E(BOND)=473.105 E(ANGL)=202.677 | | E(DIHE)=1982.075 E(IMPR)=57.687 E(VDW )=1204.661 E(ELEC)=-18747.194 | | E(HARM)=0.000 E(CDIH)=1.873 E(NCS )=0.000 E(NOE )=40.104 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 27 ------ stepsize= 0.0002 ----------------------- | Etotal =-14790.706 grad(E)=1.844 E(BOND)=471.962 E(ANGL)=202.317 | | E(DIHE)=1981.935 E(IMPR)=57.451 E(VDW )=1203.930 E(ELEC)=-18750.171 | | E(HARM)=0.000 E(CDIH)=1.860 E(NCS )=0.000 E(NOE )=40.009 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 28 ------ stepsize= 0.0001 ----------------------- | Etotal =-14790.903 grad(E)=2.221 E(BOND)=471.941 E(ANGL)=202.397 | | E(DIHE)=1981.915 E(IMPR)=58.022 E(VDW )=1203.802 E(ELEC)=-18750.834 | | E(HARM)=0.000 E(CDIH)=1.863 E(NCS )=0.000 E(NOE )=39.992 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 29 ------ stepsize= 0.0002 ----------------------- | Etotal =-14796.810 grad(E)=1.774 E(BOND)=470.586 E(ANGL)=203.025 | | E(DIHE)=1981.836 E(IMPR)=57.268 E(VDW )=1203.369 E(ELEC)=-18754.690 | | E(HARM)=0.000 E(CDIH)=1.856 E(NCS )=0.000 E(NOE )=39.940 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 30 ------ stepsize= 0.0000 ----------------------- | Etotal =-14796.810 grad(E)=1.779 E(BOND)=470.586 E(ANGL)=203.028 | | E(DIHE)=1981.836 E(IMPR)=57.275 E(VDW )=1203.368 E(ELEC)=-18754.700 | | E(HARM)=0.000 E(CDIH)=1.856 E(NCS )=0.000 E(NOE )=39.940 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 31 ------ stepsize= 0.0002 ----------------------- | Etotal =-14801.643 grad(E)=1.102 E(BOND)=469.194 E(ANGL)=203.074 | | E(DIHE)=1981.740 E(IMPR)=56.422 E(VDW )=1203.140 E(ELEC)=-18756.899 | | E(HARM)=0.000 E(CDIH)=1.779 E(NCS )=0.000 E(NOE )=39.908 | | 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= 32 ------ stepsize= 0.0001 ----------------------- | Etotal =-14802.033 grad(E)=1.361 E(BOND)=469.156 E(ANGL)=203.347 | | E(DIHE)=1981.731 E(IMPR)=56.694 E(VDW )=1203.100 E(ELEC)=-18757.722 | | E(HARM)=0.000 E(CDIH)=1.759 E(NCS )=0.000 E(NOE )=39.902 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 33 ------ stepsize= 0.0003 ----------------------- | Etotal =-14805.612 grad(E)=1.263 E(BOND)=468.267 E(ANGL)=202.308 | | E(DIHE)=1981.814 E(IMPR)=56.483 E(VDW )=1203.052 E(ELEC)=-18759.076 | | E(HARM)=0.000 E(CDIH)=1.702 E(NCS )=0.000 E(NOE )=39.838 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 34 ------ stepsize= 0.0001 ----------------------- | Etotal =-14805.721 grad(E)=1.498 E(BOND)=468.264 E(ANGL)=202.209 | | E(DIHE)=1981.839 E(IMPR)=56.742 E(VDW )=1203.058 E(ELEC)=-18759.355 | | E(HARM)=0.000 E(CDIH)=1.695 E(NCS )=0.000 E(NOE )=39.827 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 35 ------ stepsize= 0.0003 ----------------------- | Etotal =-14808.302 grad(E)=2.273 E(BOND)=467.868 E(ANGL)=201.159 | | E(DIHE)=1981.899 E(IMPR)=57.922 E(VDW )=1203.211 E(ELEC)=-18761.829 | | E(HARM)=0.000 E(CDIH)=1.715 E(NCS )=0.000 E(NOE )=39.753 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 36 ------ stepsize= -0.0001 ----------------------- | Etotal =-14808.558 grad(E)=1.715 E(BOND)=467.838 E(ANGL)=201.305 | | E(DIHE)=1981.881 E(IMPR)=57.043 E(VDW )=1203.159 E(ELEC)=-18761.260 | | E(HARM)=0.000 E(CDIH)=1.708 E(NCS )=0.000 E(NOE )=39.768 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 37 ------ stepsize= 0.0002 ----------------------- | Etotal =-14812.657 grad(E)=1.083 E(BOND)=467.535 E(ANGL)=200.788 | | E(DIHE)=1981.940 E(IMPR)=56.397 E(VDW )=1203.417 E(ELEC)=-18764.190 | | E(HARM)=0.000 E(CDIH)=1.725 E(NCS )=0.000 E(NOE )=39.731 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 38 ------ stepsize= 0.0001 ----------------------- | Etotal =-14813.665 grad(E)=1.389 E(BOND)=467.995 E(ANGL)=200.865 | | E(DIHE)=1982.012 E(IMPR)=56.804 E(VDW )=1203.709 E(ELEC)=-18766.516 | | E(HARM)=0.000 E(CDIH)=1.754 E(NCS )=0.000 E(NOE )=39.711 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 39 ------ stepsize= 0.0003 ----------------------- | Etotal =-14817.538 grad(E)=1.346 E(BOND)=468.610 E(ANGL)=200.526 | | E(DIHE)=1982.314 E(IMPR)=57.509 E(VDW )=1204.273 E(ELEC)=-18772.123 | | E(HARM)=0.000 E(CDIH)=1.668 E(NCS )=0.000 E(NOE )=39.685 | | 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= 40 ------ stepsize= 0.0001 ----------------------- | Etotal =-14817.636 grad(E)=1.576 E(BOND)=468.909 E(ANGL)=200.577 | | E(DIHE)=1982.374 E(IMPR)=57.928 E(VDW )=1204.398 E(ELEC)=-18773.164 | | E(HARM)=0.000 E(CDIH)=1.659 E(NCS )=0.000 E(NOE )=39.683 | | 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= 41 ------ stepsize= 0.0003 ----------------------- | Etotal =-14820.110 grad(E)=1.957 E(BOND)=470.789 E(ANGL)=200.450 | | E(DIHE)=1982.832 E(IMPR)=58.476 E(VDW )=1205.292 E(ELEC)=-18779.189 | | E(HARM)=0.000 E(CDIH)=1.617 E(NCS )=0.000 E(NOE )=39.623 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 42 ------ stepsize= -0.0001 ----------------------- | Etotal =-14820.520 grad(E)=1.357 E(BOND)=470.054 E(ANGL)=200.353 | | E(DIHE)=1982.700 E(IMPR)=57.637 E(VDW )=1205.020 E(ELEC)=-18777.546 | | E(HARM)=0.000 E(CDIH)=1.626 E(NCS )=0.000 E(NOE )=39.637 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 43 ------ stepsize= 0.0002 ----------------------- | Etotal =-14823.581 grad(E)=0.971 E(BOND)=470.152 E(ANGL)=199.586 | | E(DIHE)=1982.523 E(IMPR)=57.503 E(VDW )=1205.505 E(ELEC)=-18780.055 | | E(HARM)=0.000 E(CDIH)=1.628 E(NCS )=0.000 E(NOE )=39.577 | | 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= 44 ------ stepsize= 0.0001 ----------------------- | Etotal =-14824.251 grad(E)=1.358 E(BOND)=470.770 E(ANGL)=199.377 | | E(DIHE)=1982.412 E(IMPR)=57.974 E(VDW )=1205.914 E(ELEC)=-18781.888 | | E(HARM)=0.000 E(CDIH)=1.650 E(NCS )=0.000 E(NOE )=39.539 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 45 ------ stepsize= 0.0003 ----------------------- | Etotal =-14825.259 grad(E)=2.606 E(BOND)=471.569 E(ANGL)=198.818 | | E(DIHE)=1982.491 E(IMPR)=60.069 E(VDW )=1207.242 E(ELEC)=-18786.616 | | E(HARM)=0.000 E(CDIH)=1.735 E(NCS )=0.000 E(NOE )=39.433 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 46 ------ stepsize= -0.0001 ----------------------- | Etotal =-14826.404 grad(E)=1.397 E(BOND)=470.989 E(ANGL)=198.893 | | E(DIHE)=1982.451 E(IMPR)=58.074 E(VDW )=1206.650 E(ELEC)=-18784.630 | | E(HARM)=0.000 E(CDIH)=1.695 E(NCS )=0.000 E(NOE )=39.473 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 47 ------ stepsize= 0.0002 ----------------------- | Etotal =-14829.055 grad(E)=0.929 E(BOND)=471.098 E(ANGL)=198.579 | | E(DIHE)=1982.738 E(IMPR)=57.559 E(VDW )=1207.426 E(ELEC)=-18787.592 | | E(HARM)=0.000 E(CDIH)=1.751 E(NCS )=0.000 E(NOE )=39.386 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 48 ------ stepsize= 0.0001 ----------------------- | Etotal =-14829.206 grad(E)=1.133 E(BOND)=471.316 E(ANGL)=198.607 | | E(DIHE)=1982.830 E(IMPR)=57.709 E(VDW )=1207.678 E(ELEC)=-18788.483 | | E(HARM)=0.000 E(CDIH)=1.776 E(NCS )=0.000 E(NOE )=39.362 | | 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= 49 ------ stepsize= 0.0002 ----------------------- | Etotal =-14831.769 grad(E)=0.865 E(BOND)=471.212 E(ANGL)=198.600 | | E(DIHE)=1982.766 E(IMPR)=57.388 E(VDW )=1208.244 E(ELEC)=-18790.999 | | E(HARM)=0.000 E(CDIH)=1.794 E(NCS )=0.000 E(NOE )=39.226 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 50 ------ stepsize= 0.0002 ----------------------- | Etotal =-14832.243 grad(E)=1.221 E(BOND)=471.508 E(ANGL)=198.839 | | E(DIHE)=1982.749 E(IMPR)=57.690 E(VDW )=1208.651 E(ELEC)=-18792.634 | | E(HARM)=0.000 E(CDIH)=1.812 E(NCS )=0.000 E(NOE )=39.143 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 51 ------ stepsize= 0.0003 ----------------------- | Etotal =-14834.659 grad(E)=1.630 E(BOND)=470.701 E(ANGL)=199.038 | | E(DIHE)=1982.568 E(IMPR)=58.265 E(VDW )=1209.640 E(ELEC)=-18795.648 | | E(HARM)=0.000 E(CDIH)=1.781 E(NCS )=0.000 E(NOE )=38.995 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 52 ------ stepsize= -0.0001 ----------------------- | Etotal =-14834.764 grad(E)=1.337 E(BOND)=470.718 E(ANGL)=198.918 | | E(DIHE)=1982.591 E(IMPR)=57.888 E(VDW )=1209.458 E(ELEC)=-18795.138 | | E(HARM)=0.000 E(CDIH)=1.783 E(NCS )=0.000 E(NOE )=39.019 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 53 ------ stepsize= 0.0002 ----------------------- | Etotal =-14836.577 grad(E)=1.494 E(BOND)=469.588 E(ANGL)=198.912 | | E(DIHE)=1982.541 E(IMPR)=58.258 E(VDW )=1210.333 E(ELEC)=-18796.938 | | E(HARM)=0.000 E(CDIH)=1.748 E(NCS )=0.000 E(NOE )=38.982 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 54 ------ stepsize= -0.0001 ----------------------- | Etotal =-14836.732 grad(E)=1.130 E(BOND)=469.727 E(ANGL)=198.841 | | E(DIHE)=1982.546 E(IMPR)=57.829 E(VDW )=1210.128 E(ELEC)=-18796.544 | | E(HARM)=0.000 E(CDIH)=1.753 E(NCS )=0.000 E(NOE )=38.988 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 55 ------ stepsize= 0.0002 ----------------------- | Etotal =-14838.547 grad(E)=0.826 E(BOND)=468.765 E(ANGL)=198.503 | | E(DIHE)=1982.460 E(IMPR)=57.780 E(VDW )=1210.597 E(ELEC)=-18797.421 | | E(HARM)=0.000 E(CDIH)=1.751 E(NCS )=0.000 E(NOE )=39.018 | | 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= 56 ------ stepsize= 0.0001 ----------------------- | Etotal =-14838.707 grad(E)=1.064 E(BOND)=468.540 E(ANGL)=198.472 | | E(DIHE)=1982.434 E(IMPR)=58.031 E(VDW )=1210.797 E(ELEC)=-18797.769 | | E(HARM)=0.000 E(CDIH)=1.755 E(NCS )=0.000 E(NOE )=39.032 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 57 ------ stepsize= 0.0003 ----------------------- | Etotal =-14839.995 grad(E)=1.288 E(BOND)=468.340 E(ANGL)=198.514 | | E(DIHE)=1982.383 E(IMPR)=58.007 E(VDW )=1211.632 E(ELEC)=-18799.727 | | E(HARM)=0.000 E(CDIH)=1.780 E(NCS )=0.000 E(NOE )=39.074 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 58 ------ stepsize= -0.0001 ----------------------- | Etotal =-14840.092 grad(E)=0.995 E(BOND)=468.313 E(ANGL)=198.462 | | E(DIHE)=1982.392 E(IMPR)=57.772 E(VDW )=1211.451 E(ELEC)=-18799.319 | | E(HARM)=0.000 E(CDIH)=1.773 E(NCS )=0.000 E(NOE )=39.064 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 59 ------ stepsize= 0.0002 ----------------------- | Etotal =-14841.723 grad(E)=0.700 E(BOND)=468.598 E(ANGL)=198.486 | | E(DIHE)=1982.116 E(IMPR)=57.581 E(VDW )=1212.078 E(ELEC)=-18801.446 | | E(HARM)=0.000 E(CDIH)=1.793 E(NCS )=0.000 E(NOE )=39.071 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 60 ------ stepsize= 0.0001 ----------------------- | Etotal =-14841.956 grad(E)=0.932 E(BOND)=468.962 E(ANGL)=198.631 | | E(DIHE)=1981.974 E(IMPR)=57.756 E(VDW )=1212.439 E(ELEC)=-18802.609 | | E(HARM)=0.000 E(CDIH)=1.813 E(NCS )=0.000 E(NOE )=39.078 | | 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= 61 ------ stepsize= 0.0003 ----------------------- | Etotal =-14843.990 grad(E)=0.810 E(BOND)=469.160 E(ANGL)=198.370 | | E(DIHE)=1981.889 E(IMPR)=57.609 E(VDW )=1213.395 E(ELEC)=-18805.316 | | E(HARM)=0.000 E(CDIH)=1.800 E(NCS )=0.000 E(NOE )=39.104 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 62 ------ stepsize= 0.0001 ----------------------- | Etotal =-14844.111 grad(E)=1.021 E(BOND)=469.381 E(ANGL)=198.401 | | E(DIHE)=1981.877 E(IMPR)=57.760 E(VDW )=1213.709 E(ELEC)=-18806.155 | | E(HARM)=0.000 E(CDIH)=1.801 E(NCS )=0.000 E(NOE )=39.114 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 63 ------ stepsize= 0.0003 ----------------------- | Etotal =-14845.061 grad(E)=1.777 E(BOND)=469.583 E(ANGL)=198.084 | | E(DIHE)=1981.667 E(IMPR)=58.522 E(VDW )=1215.248 E(ELEC)=-18809.172 | | E(HARM)=0.000 E(CDIH)=1.784 E(NCS )=0.000 E(NOE )=39.222 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 64 ------ stepsize= -0.0001 ----------------------- | Etotal =-14845.493 grad(E)=1.082 E(BOND)=469.357 E(ANGL)=198.100 | | E(DIHE)=1981.731 E(IMPR)=57.766 E(VDW )=1214.678 E(ELEC)=-18808.092 | | E(HARM)=0.000 E(CDIH)=1.786 E(NCS )=0.000 E(NOE )=39.181 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 65 ------ stepsize= 0.0002 ----------------------- | Etotal =-14846.862 grad(E)=0.915 E(BOND)=469.398 E(ANGL)=197.906 | | E(DIHE)=1981.628 E(IMPR)=57.606 E(VDW )=1215.735 E(ELEC)=-18810.181 | | E(HARM)=0.000 E(CDIH)=1.768 E(NCS )=0.000 E(NOE )=39.278 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 66 ------ stepsize= 0.0000 ----------------------- | Etotal =-14846.863 grad(E)=0.907 E(BOND)=469.394 E(ANGL)=197.906 | | E(DIHE)=1981.629 E(IMPR)=57.600 E(VDW )=1215.726 E(ELEC)=-18810.163 | | E(HARM)=0.000 E(CDIH)=1.768 E(NCS )=0.000 E(NOE )=39.277 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 67 ------ stepsize= 0.0002 ----------------------- | Etotal =-14848.231 grad(E)=0.644 E(BOND)=469.609 E(ANGL)=197.855 | | E(DIHE)=1981.591 E(IMPR)=57.428 E(VDW )=1216.482 E(ELEC)=-18812.288 | | E(HARM)=0.000 E(CDIH)=1.752 E(NCS )=0.000 E(NOE )=39.341 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 68 ------ stepsize= 0.0001 ----------------------- | Etotal =-14848.542 grad(E)=0.894 E(BOND)=469.988 E(ANGL)=197.959 | | E(DIHE)=1981.587 E(IMPR)=57.598 E(VDW )=1217.077 E(ELEC)=-18813.889 | | E(HARM)=0.000 E(CDIH)=1.745 E(NCS )=0.000 E(NOE )=39.393 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 69 ------ stepsize= 0.0003 ----------------------- | Etotal =-14850.257 grad(E)=0.911 E(BOND)=470.880 E(ANGL)=197.843 | | E(DIHE)=1981.376 E(IMPR)=57.667 E(VDW )=1218.398 E(ELEC)=-18817.648 | | E(HARM)=0.000 E(CDIH)=1.777 E(NCS )=0.000 E(NOE )=39.450 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 70 ------ stepsize= 0.0000 ----------------------- | Etotal =-14850.262 grad(E)=0.958 E(BOND)=470.953 E(ANGL)=197.854 | | E(DIHE)=1981.367 E(IMPR)=57.707 E(VDW )=1218.471 E(ELEC)=-18817.847 | | E(HARM)=0.000 E(CDIH)=1.780 E(NCS )=0.000 E(NOE )=39.453 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 71 ------ stepsize= 0.0003 ----------------------- | Etotal =-14850.904 grad(E)=1.722 E(BOND)=471.426 E(ANGL)=197.533 | | E(DIHE)=1981.375 E(IMPR)=58.244 E(VDW )=1219.890 E(ELEC)=-18820.704 | | E(HARM)=0.000 E(CDIH)=1.844 E(NCS )=0.000 E(NOE )=39.489 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 72 ------ stepsize= -0.0001 ----------------------- | Etotal =-14851.319 grad(E)=0.993 E(BOND)=471.138 E(ANGL)=197.585 | | E(DIHE)=1981.367 E(IMPR)=57.577 E(VDW )=1219.329 E(ELEC)=-18819.606 | | E(HARM)=0.000 E(CDIH)=1.818 E(NCS )=0.000 E(NOE )=39.473 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 73 ------ stepsize= 0.0002 ----------------------- | Etotal =-14852.685 grad(E)=0.646 E(BOND)=470.887 E(ANGL)=197.193 | | E(DIHE)=1981.386 E(IMPR)=57.251 E(VDW )=1220.222 E(ELEC)=-18820.951 | | E(HARM)=0.000 E(CDIH)=1.845 E(NCS )=0.000 E(NOE )=39.483 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 74 ------ stepsize= 0.0001 ----------------------- | Etotal =-14852.813 grad(E)=0.810 E(BOND)=470.918 E(ANGL)=197.118 | | E(DIHE)=1981.400 E(IMPR)=57.302 E(VDW )=1220.604 E(ELEC)=-18821.504 | | E(HARM)=0.000 E(CDIH)=1.860 E(NCS )=0.000 E(NOE )=39.489 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 75 ------ stepsize= 0.0003 ----------------------- | Etotal =-14854.028 grad(E)=0.716 E(BOND)=470.307 E(ANGL)=197.184 | | E(DIHE)=1981.218 E(IMPR)=57.263 E(VDW )=1221.574 E(ELEC)=-18822.899 | | E(HARM)=0.000 E(CDIH)=1.821 E(NCS )=0.000 E(NOE )=39.505 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 76 ------ stepsize= 0.0001 ----------------------- | Etotal =-14854.086 grad(E)=0.883 E(BOND)=470.222 E(ANGL)=197.249 | | E(DIHE)=1981.172 E(IMPR)=57.381 E(VDW )=1221.844 E(ELEC)=-18823.276 | | E(HARM)=0.000 E(CDIH)=1.812 E(NCS )=0.000 E(NOE )=39.510 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 77 ------ stepsize= 0.0003 ----------------------- | Etotal =-14854.903 grad(E)=1.081 E(BOND)=469.967 E(ANGL)=197.797 | | E(DIHE)=1980.964 E(IMPR)=57.286 E(VDW )=1223.163 E(ELEC)=-18825.392 | | E(HARM)=0.000 E(CDIH)=1.778 E(NCS )=0.000 E(NOE )=39.533 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 78 ------ stepsize= -0.0001 ----------------------- | Etotal =-14855.024 grad(E)=0.764 E(BOND)=469.968 E(ANGL)=197.607 | | E(DIHE)=1981.017 E(IMPR)=57.099 E(VDW )=1222.807 E(ELEC)=-18824.834 | | E(HARM)=0.000 E(CDIH)=1.786 E(NCS )=0.000 E(NOE )=39.526 | | 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= 79 ------ stepsize= 0.0002 ----------------------- | Etotal =-14856.025 grad(E)=0.534 E(BOND)=469.751 E(ANGL)=197.705 | | E(DIHE)=1980.891 E(IMPR)=57.030 E(VDW )=1223.479 E(ELEC)=-18826.214 | | E(HARM)=0.000 E(CDIH)=1.801 E(NCS )=0.000 E(NOE )=39.534 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 80 ------ stepsize= 0.0001 ----------------------- | Etotal =-14856.225 grad(E)=0.729 E(BOND)=469.764 E(ANGL)=197.876 | | E(DIHE)=1980.815 E(IMPR)=57.170 E(VDW )=1223.957 E(ELEC)=-18827.167 | | E(HARM)=0.000 E(CDIH)=1.819 E(NCS )=0.000 E(NOE )=39.541 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 81 ------ stepsize= 0.0003 ----------------------- | Etotal =-14857.104 grad(E)=1.022 E(BOND)=469.345 E(ANGL)=197.557 | | E(DIHE)=1980.735 E(IMPR)=57.642 E(VDW )=1225.148 E(ELEC)=-18828.902 | | E(HARM)=0.000 E(CDIH)=1.859 E(NCS )=0.000 E(NOE )=39.512 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 82 ------ stepsize= -0.0001 ----------------------- | Etotal =-14857.137 grad(E)=0.851 E(BOND)=469.372 E(ANGL)=197.582 | | E(DIHE)=1980.744 E(IMPR)=57.468 E(VDW )=1224.953 E(ELEC)=-18828.624 | | E(HARM)=0.000 E(CDIH)=1.852 E(NCS )=0.000 E(NOE )=39.516 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 83 ------ stepsize= 0.0002 ----------------------- | Etotal =-14857.921 grad(E)=0.919 E(BOND)=469.138 E(ANGL)=197.325 | | E(DIHE)=1980.762 E(IMPR)=57.589 E(VDW )=1226.045 E(ELEC)=-18830.107 | | E(HARM)=0.000 E(CDIH)=1.852 E(NCS )=0.000 E(NOE )=39.476 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 84 ------ stepsize= 0.0000 ----------------------- | Etotal =-14857.937 grad(E)=0.800 E(BOND)=469.146 E(ANGL)=197.342 | | E(DIHE)=1980.759 E(IMPR)=57.501 E(VDW )=1225.908 E(ELEC)=-18829.925 | | E(HARM)=0.000 E(CDIH)=1.851 E(NCS )=0.000 E(NOE )=39.480 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 85 ------ stepsize= 0.0002 ----------------------- | Etotal =-14858.937 grad(E)=0.538 E(BOND)=469.168 E(ANGL)=197.234 | | E(DIHE)=1980.732 E(IMPR)=57.446 E(VDW )=1226.747 E(ELEC)=-18831.544 | | E(HARM)=0.000 E(CDIH)=1.826 E(NCS )=0.000 E(NOE )=39.455 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 86 ------ stepsize= 0.0001 ----------------------- | Etotal =-14859.136 grad(E)=0.717 E(BOND)=469.322 E(ANGL)=197.247 | | E(DIHE)=1980.725 E(IMPR)=57.632 E(VDW )=1227.338 E(ELEC)=-18832.651 | | E(HARM)=0.000 E(CDIH)=1.812 E(NCS )=0.000 E(NOE )=39.440 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 87 ------ stepsize= 0.0003 ----------------------- | Etotal =-14860.286 grad(E)=0.587 E(BOND)=470.046 E(ANGL)=197.527 | | E(DIHE)=1980.782 E(IMPR)=57.597 E(VDW )=1228.631 E(ELEC)=-18836.118 | | E(HARM)=0.000 E(CDIH)=1.802 E(NCS )=0.000 E(NOE )=39.446 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 88 ------ stepsize= 0.0001 ----------------------- | Etotal =-14860.338 grad(E)=0.713 E(BOND)=470.319 E(ANGL)=197.663 | | E(DIHE)=1980.802 E(IMPR)=57.670 E(VDW )=1228.977 E(ELEC)=-18837.021 | | E(HARM)=0.000 E(CDIH)=1.803 E(NCS )=0.000 E(NOE )=39.449 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 89 ------ stepsize= 0.0004 ----------------------- | Etotal =-14860.677 grad(E)=1.526 E(BOND)=470.870 E(ANGL)=197.725 | | E(DIHE)=1980.817 E(IMPR)=58.334 E(VDW )=1230.985 E(ELEC)=-18840.732 | | E(HARM)=0.000 E(CDIH)=1.839 E(NCS )=0.000 E(NOE )=39.483 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 90 ------ stepsize= -0.0002 ----------------------- | Etotal =-14861.036 grad(E)=0.840 E(BOND)=470.553 E(ANGL)=197.642 | | E(DIHE)=1980.807 E(IMPR)=57.721 E(VDW )=1230.137 E(ELEC)=-18839.185 | | E(HARM)=0.000 E(CDIH)=1.822 E(NCS )=0.000 E(NOE )=39.468 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 91 ------ stepsize= 0.0002 ----------------------- | Etotal =-14861.877 grad(E)=0.556 E(BOND)=470.683 E(ANGL)=197.416 | | E(DIHE)=1980.912 E(IMPR)=57.368 E(VDW )=1231.480 E(ELEC)=-18841.077 | | E(HARM)=0.000 E(CDIH)=1.853 E(NCS )=0.000 E(NOE )=39.489 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 92 ------ stepsize= 0.0000 ----------------------- | Etotal =-14861.914 grad(E)=0.659 E(BOND)=470.769 E(ANGL)=197.391 | | E(DIHE)=1980.941 E(IMPR)=57.360 E(VDW )=1231.831 E(ELEC)=-18841.563 | | E(HARM)=0.000 E(CDIH)=1.862 E(NCS )=0.000 E(NOE )=39.496 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 93 ------ stepsize= 0.0002 ----------------------- | Etotal =-14862.720 grad(E)=0.535 E(BOND)=470.682 E(ANGL)=196.993 | | E(DIHE)=1981.060 E(IMPR)=57.259 E(VDW )=1232.857 E(ELEC)=-18842.952 | | E(HARM)=0.000 E(CDIH)=1.864 E(NCS )=0.000 E(NOE )=39.516 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 94 ------ stepsize= 0.0002 ----------------------- | Etotal =-14862.953 grad(E)=0.821 E(BOND)=470.754 E(ANGL)=196.721 | | E(DIHE)=1981.177 E(IMPR)=57.391 E(VDW )=1233.794 E(ELEC)=-18844.196 | | E(HARM)=0.000 E(CDIH)=1.870 E(NCS )=0.000 E(NOE )=39.537 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 95 ------ stepsize= 0.0003 ----------------------- | Etotal =-14863.740 grad(E)=0.923 E(BOND)=471.221 E(ANGL)=196.366 | | E(DIHE)=1981.233 E(IMPR)=57.527 E(VDW )=1235.766 E(ELEC)=-18847.284 | | E(HARM)=0.000 E(CDIH)=1.862 E(NCS )=0.000 E(NOE )=39.568 | | 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= 96 ------ stepsize= -0.0001 ----------------------- | Etotal =-14863.790 grad(E)=0.729 E(BOND)=471.089 E(ANGL)=196.408 | | E(DIHE)=1981.221 E(IMPR)=57.375 E(VDW )=1235.375 E(ELEC)=-18846.681 | | E(HARM)=0.000 E(CDIH)=1.863 E(NCS )=0.000 E(NOE )=39.561 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 97 ------ stepsize= 0.0002 ----------------------- | Etotal =-14864.632 grad(E)=0.564 E(BOND)=471.257 E(ANGL)=196.392 | | E(DIHE)=1981.283 E(IMPR)=57.204 E(VDW )=1236.599 E(ELEC)=-18848.783 | | E(HARM)=0.000 E(CDIH)=1.838 E(NCS )=0.000 E(NOE )=39.578 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 98 ------ stepsize= 0.0001 ----------------------- | Etotal =-14864.697 grad(E)=0.719 E(BOND)=471.381 E(ANGL)=196.427 | | E(DIHE)=1981.311 E(IMPR)=57.262 E(VDW )=1237.048 E(ELEC)=-18849.543 | | E(HARM)=0.000 E(CDIH)=1.832 E(NCS )=0.000 E(NOE )=39.585 | | 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= 99 ------ stepsize= 0.0003 ----------------------- | Etotal =-14865.436 grad(E)=0.847 E(BOND)=471.308 E(ANGL)=196.452 | | E(DIHE)=1981.326 E(IMPR)=57.221 E(VDW )=1238.614 E(ELEC)=-18851.812 | | E(HARM)=0.000 E(CDIH)=1.811 E(NCS )=0.000 E(NOE )=39.642 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 100 ------ stepsize= 0.0000 ----------------------- | Etotal =-14865.456 grad(E)=0.723 E(BOND)=471.289 E(ANGL)=196.430 | | E(DIHE)=1981.321 E(IMPR)=57.159 E(VDW )=1238.394 E(ELEC)=-18851.497 | | E(HARM)=0.000 E(CDIH)=1.814 E(NCS )=0.000 E(NOE )=39.634 | | 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= 101 ------ stepsize= 0.0002 ----------------------- | Etotal =-14865.975 grad(E)=0.902 E(BOND)=470.964 E(ANGL)=196.245 | | E(DIHE)=1981.269 E(IMPR)=57.353 E(VDW )=1239.721 E(ELEC)=-18853.045 | | E(HARM)=0.000 E(CDIH)=1.811 E(NCS )=0.000 E(NOE )=39.708 | | 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= 102 ------ stepsize= -0.0001 ----------------------- | Etotal =-14866.030 grad(E)=0.673 E(BOND)=471.010 E(ANGL)=196.267 | | E(DIHE)=1981.279 E(IMPR)=57.189 E(VDW )=1239.404 E(ELEC)=-18852.680 | | E(HARM)=0.000 E(CDIH)=1.811 E(NCS )=0.000 E(NOE )=39.690 | | 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= 103 ------ stepsize= 0.0002 ----------------------- | Etotal =-14866.750 grad(E)=0.450 E(BOND)=470.669 E(ANGL)=196.052 | | E(DIHE)=1981.279 E(IMPR)=57.043 E(VDW )=1240.298 E(ELEC)=-18853.654 | | E(HARM)=0.000 E(CDIH)=1.818 E(NCS )=0.000 E(NOE )=39.745 | | 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= 104 ------ stepsize= 0.0001 ----------------------- | Etotal =-14866.896 grad(E)=0.600 E(BOND)=470.554 E(ANGL)=195.979 | | E(DIHE)=1981.287 E(IMPR)=57.072 E(VDW )=1240.929 E(ELEC)=-18854.329 | | E(HARM)=0.000 E(CDIH)=1.827 E(NCS )=0.000 E(NOE )=39.785 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 105 ------ stepsize= 0.0003 ----------------------- | Etotal =-14867.770 grad(E)=0.533 E(BOND)=470.654 E(ANGL)=195.973 | | E(DIHE)=1981.258 E(IMPR)=57.063 E(VDW )=1242.163 E(ELEC)=-18856.531 | | E(HARM)=0.000 E(CDIH)=1.835 E(NCS )=0.000 E(NOE )=39.813 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 106 ------ stepsize= 0.0001 ----------------------- | Etotal =-14867.851 grad(E)=0.704 E(BOND)=470.794 E(ANGL)=196.036 | | E(DIHE)=1981.249 E(IMPR)=57.156 E(VDW )=1242.678 E(ELEC)=-18857.432 | | E(HARM)=0.000 E(CDIH)=1.843 E(NCS )=0.000 E(NOE )=39.827 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 107 ------ stepsize= 0.0003 ----------------------- | Etotal =-14868.182 grad(E)=1.258 E(BOND)=471.281 E(ANGL)=196.485 | | E(DIHE)=1981.218 E(IMPR)=57.421 E(VDW )=1244.368 E(ELEC)=-18860.693 | | E(HARM)=0.000 E(CDIH)=1.860 E(NCS )=0.000 E(NOE )=39.878 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 108 ------ stepsize= -0.0001 ----------------------- | Etotal =-14868.428 grad(E)=0.715 E(BOND)=471.030 E(ANGL)=196.267 | | E(DIHE)=1981.227 E(IMPR)=57.052 E(VDW )=1243.694 E(ELEC)=-18859.408 | | E(HARM)=0.000 E(CDIH)=1.852 E(NCS )=0.000 E(NOE )=39.857 | | 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= 109 ------ stepsize= 0.0002 ----------------------- | Etotal =-14869.149 grad(E)=0.522 E(BOND)=471.144 E(ANGL)=196.550 | | E(DIHE)=1981.180 E(IMPR)=56.877 E(VDW )=1244.613 E(ELEC)=-18861.266 | | E(HARM)=0.000 E(CDIH)=1.854 E(NCS )=0.000 E(NOE )=39.898 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 110 ------ stepsize= 0.0001 ----------------------- | Etotal =-14869.197 grad(E)=0.651 E(BOND)=471.236 E(ANGL)=196.680 | | E(DIHE)=1981.166 E(IMPR)=56.908 E(VDW )=1244.919 E(ELEC)=-18861.876 | | E(HARM)=0.000 E(CDIH)=1.857 E(NCS )=0.000 E(NOE )=39.913 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 111 ------ stepsize= 0.0003 ----------------------- | Etotal =-14869.800 grad(E)=0.732 E(BOND)=471.432 E(ANGL)=196.818 | | E(DIHE)=1981.006 E(IMPR)=57.028 E(VDW )=1245.797 E(ELEC)=-18863.675 | | E(HARM)=0.000 E(CDIH)=1.843 E(NCS )=0.000 E(NOE )=39.951 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 112 ------ stepsize= 0.0000 ----------------------- | Etotal =-14869.801 grad(E)=0.701 E(BOND)=471.418 E(ANGL)=196.809 | | E(DIHE)=1981.013 E(IMPR)=57.006 E(VDW )=1245.760 E(ELEC)=-18863.599 | | E(HARM)=0.000 E(CDIH)=1.843 E(NCS )=0.000 E(NOE )=39.949 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 113 ------ stepsize= 0.0002 ----------------------- | Etotal =-14870.510 grad(E)=0.539 E(BOND)=471.846 E(ANGL)=196.777 | | E(DIHE)=1980.966 E(IMPR)=56.797 E(VDW )=1246.616 E(ELEC)=-18865.294 | | E(HARM)=0.000 E(CDIH)=1.821 E(NCS )=0.000 E(NOE )=39.960 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 114 ------ stepsize= 0.0000 ----------------------- | Etotal =-14870.533 grad(E)=0.631 E(BOND)=471.970 E(ANGL)=196.791 | | E(DIHE)=1980.957 E(IMPR)=56.818 E(VDW )=1246.799 E(ELEC)=-18865.649 | | E(HARM)=0.000 E(CDIH)=1.818 E(NCS )=0.000 E(NOE )=39.963 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 115 ------ stepsize= 0.0003 ----------------------- | Etotal =-14871.295 grad(E)=0.504 E(BOND)=472.607 E(ANGL)=196.689 | | E(DIHE)=1980.926 E(IMPR)=56.830 E(VDW )=1247.723 E(ELEC)=-18867.833 | | E(HARM)=0.000 E(CDIH)=1.816 E(NCS )=0.000 E(NOE )=39.949 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 116 ------ stepsize= 0.0001 ----------------------- | Etotal =-14871.354 grad(E)=0.647 E(BOND)=472.902 E(ANGL)=196.691 | | E(DIHE)=1980.917 E(IMPR)=56.941 E(VDW )=1248.069 E(ELEC)=-18868.636 | | E(HARM)=0.000 E(CDIH)=1.817 E(NCS )=0.000 E(NOE )=39.944 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 117 ------ stepsize= 0.0003 ----------------------- | Etotal =-14872.147 grad(E)=0.723 E(BOND)=473.552 E(ANGL)=196.791 | | E(DIHE)=1981.033 E(IMPR)=57.072 E(VDW )=1249.310 E(ELEC)=-18871.688 | | E(HARM)=0.000 E(CDIH)=1.855 E(NCS )=0.000 E(NOE )=39.927 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 118 ------ stepsize= 0.0000 ----------------------- | Etotal =-14872.148 grad(E)=0.699 E(BOND)=473.522 E(ANGL)=196.783 | | E(DIHE)=1981.028 E(IMPR)=57.054 E(VDW )=1249.268 E(ELEC)=-18871.585 | | E(HARM)=0.000 E(CDIH)=1.854 E(NCS )=0.000 E(NOE )=39.928 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 119 ------ stepsize= 0.0003 ----------------------- | Etotal =-14872.612 grad(E)=1.065 E(BOND)=473.414 E(ANGL)=196.925 | | E(DIHE)=1981.113 E(IMPR)=57.275 E(VDW )=1250.550 E(ELEC)=-18873.680 | | E(HARM)=0.000 E(CDIH)=1.877 E(NCS )=0.000 E(NOE )=39.915 | | 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= 120 ------ stepsize= -0.0001 ----------------------- | Etotal =-14872.709 grad(E)=0.727 E(BOND)=473.409 E(ANGL)=196.858 | | E(DIHE)=1981.087 E(IMPR)=57.047 E(VDW )=1250.169 E(ELEC)=-18873.067 | | E(HARM)=0.000 E(CDIH)=1.869 E(NCS )=0.000 E(NOE )=39.919 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 121 ------ stepsize= 0.0002 ----------------------- | Etotal =-14873.409 grad(E)=0.462 E(BOND)=472.862 E(ANGL)=196.929 | | E(DIHE)=1981.145 E(IMPR)=56.811 E(VDW )=1251.191 E(ELEC)=-18874.109 | | E(HARM)=0.000 E(CDIH)=1.861 E(NCS )=0.000 E(NOE )=39.900 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 122 ------ stepsize= 0.0001 ----------------------- | Etotal =-14873.455 grad(E)=0.560 E(BOND)=472.732 E(ANGL)=196.988 | | E(DIHE)=1981.167 E(IMPR)=56.821 E(VDW )=1251.532 E(ELEC)=-18874.451 | | E(HARM)=0.000 E(CDIH)=1.861 E(NCS )=0.000 E(NOE )=39.895 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 123 ------ stepsize= 0.0002 ----------------------- | Etotal =-14874.093 grad(E)=0.406 E(BOND)=472.255 E(ANGL)=197.030 | | E(DIHE)=1981.282 E(IMPR)=56.832 E(VDW )=1252.315 E(ELEC)=-18875.487 | | E(HARM)=0.000 E(CDIH)=1.834 E(NCS )=0.000 E(NOE )=39.847 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 124 ------ stepsize= 0.0002 ----------------------- | Etotal =-14874.265 grad(E)=0.568 E(BOND)=471.979 E(ANGL)=197.145 | | E(DIHE)=1981.386 E(IMPR)=56.977 E(VDW )=1252.993 E(ELEC)=-18876.367 | | E(HARM)=0.000 E(CDIH)=1.814 E(NCS )=0.000 E(NOE )=39.808 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 125 ------ stepsize= 0.0004 ----------------------- | Etotal =-14874.841 grad(E)=0.852 E(BOND)=472.199 E(ANGL)=197.398 | | E(DIHE)=1981.402 E(IMPR)=57.335 E(VDW )=1254.449 E(ELEC)=-18879.155 | | E(HARM)=0.000 E(CDIH)=1.815 E(NCS )=0.000 E(NOE )=39.716 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 126 ------ stepsize= -0.0001 ----------------------- | Etotal =-14874.894 grad(E)=0.652 E(BOND)=472.103 E(ANGL)=197.310 | | E(DIHE)=1981.396 E(IMPR)=57.161 E(VDW )=1254.119 E(ELEC)=-18878.531 | | E(HARM)=0.000 E(CDIH)=1.813 E(NCS )=0.000 E(NOE )=39.736 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 127 ------ stepsize= 0.0002 ----------------------- | Etotal =-14875.360 grad(E)=0.813 E(BOND)=472.284 E(ANGL)=197.443 | | E(DIHE)=1981.337 E(IMPR)=57.442 E(VDW )=1255.201 E(ELEC)=-18880.569 | | E(HARM)=0.000 E(CDIH)=1.812 E(NCS )=0.000 E(NOE )=39.690 | | 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= 128 ------ stepsize= -0.0001 ----------------------- | Etotal =-14875.393 grad(E)=0.632 E(BOND)=472.225 E(ANGL)=197.399 | | E(DIHE)=1981.349 E(IMPR)=57.299 E(VDW )=1254.978 E(ELEC)=-18880.153 | | E(HARM)=0.000 E(CDIH)=1.812 E(NCS )=0.000 E(NOE )=39.699 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 129 ------ stepsize= 0.0002 ----------------------- | Etotal =-14875.981 grad(E)=0.476 E(BOND)=472.173 E(ANGL)=197.318 | | E(DIHE)=1981.304 E(IMPR)=57.261 E(VDW )=1255.790 E(ELEC)=-18881.306 | | E(HARM)=0.000 E(CDIH)=1.800 E(NCS )=0.000 E(NOE )=39.679 | | 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= 130 ------ stepsize= 0.0001 ----------------------- | Etotal =-14876.039 grad(E)=0.613 E(BOND)=472.204 E(ANGL)=197.318 | | E(DIHE)=1981.287 E(IMPR)=57.339 E(VDW )=1256.142 E(ELEC)=-18881.798 | | E(HARM)=0.000 E(CDIH)=1.797 E(NCS )=0.000 E(NOE )=39.672 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 545528 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 131 ------ stepsize= 0.0003 ----------------------- | Etotal =-14876.521 grad(E)=0.767 E(BOND)=472.138 E(ANGL)=197.192 | | E(DIHE)=1981.283 E(IMPR)=57.124 E(VDW )=1257.289 E(ELEC)=-18883.012 | | E(HARM)=0.000 E(CDIH)=1.795 E(NCS )=0.000 E(NOE )=39.670 | | 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= 132 ------ stepsize= 0.0000 ----------------------- | Etotal =-14876.544 grad(E)=0.626 E(BOND)=472.129 E(ANGL)=197.201 | | E(DIHE)=1981.283 E(IMPR)=57.092 E(VDW )=1257.086 E(ELEC)=-18882.800 | | E(HARM)=0.000 E(CDIH)=1.795 E(NCS )=0.000 E(NOE )=39.670 | | 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= 133 ------ stepsize= 0.0002 ----------------------- | Etotal =-14877.133 grad(E)=0.479 E(BOND)=472.268 E(ANGL)=197.158 | | E(DIHE)=1981.309 E(IMPR)=56.812 E(VDW )=1258.032 E(ELEC)=-18884.201 | | E(HARM)=0.000 E(CDIH)=1.798 E(NCS )=0.000 E(NOE )=39.693 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 134 ------ stepsize= 0.0000 ----------------------- | Etotal =-14877.150 grad(E)=0.559 E(BOND)=472.323 E(ANGL)=197.165 | | E(DIHE)=1981.316 E(IMPR)=56.808 E(VDW )=1258.223 E(ELEC)=-18884.481 | | E(HARM)=0.000 E(CDIH)=1.799 E(NCS )=0.000 E(NOE )=39.698 | | 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= 135 ------ stepsize= 0.0003 ----------------------- | Etotal =-14877.737 grad(E)=0.444 E(BOND)=472.873 E(ANGL)=197.313 | | E(DIHE)=1981.365 E(IMPR)=56.629 E(VDW )=1259.110 E(ELEC)=-18886.559 | | E(HARM)=0.000 E(CDIH)=1.793 E(NCS )=0.000 E(NOE )=39.739 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 136 ------ stepsize= 0.0001 ----------------------- | Etotal =-14877.779 grad(E)=0.558 E(BOND)=473.115 E(ANGL)=197.399 | | E(DIHE)=1981.384 E(IMPR)=56.637 E(VDW )=1259.424 E(ELEC)=-18887.285 | | E(HARM)=0.000 E(CDIH)=1.793 E(NCS )=0.000 E(NOE )=39.755 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 137 ------ stepsize= 0.0003 ----------------------- | Etotal =-14878.097 grad(E)=1.019 E(BOND)=473.662 E(ANGL)=197.573 | | E(DIHE)=1981.297 E(IMPR)=56.997 E(VDW )=1260.517 E(ELEC)=-18889.693 | | E(HARM)=0.000 E(CDIH)=1.764 E(NCS )=0.000 E(NOE )=39.786 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 138 ------ stepsize= -0.0001 ----------------------- | Etotal =-14878.200 grad(E)=0.658 E(BOND)=473.442 E(ANGL)=197.491 | | E(DIHE)=1981.325 E(IMPR)=56.738 E(VDW )=1260.152 E(ELEC)=-18888.897 | | E(HARM)=0.000 E(CDIH)=1.772 E(NCS )=0.000 E(NOE )=39.775 | | 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= 139 ------ stepsize= 0.0002 ----------------------- | Etotal =-14878.715 grad(E)=0.433 E(BOND)=473.608 E(ANGL)=197.432 | | E(DIHE)=1981.251 E(IMPR)=56.737 E(VDW )=1260.911 E(ELEC)=-18890.196 | | E(HARM)=0.000 E(CDIH)=1.764 E(NCS )=0.000 E(NOE )=39.778 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 140 ------ stepsize= 0.0000 ----------------------- | Etotal =-14878.741 grad(E)=0.515 E(BOND)=473.689 E(ANGL)=197.434 | | E(DIHE)=1981.231 E(IMPR)=56.798 E(VDW )=1261.130 E(ELEC)=-18890.566 | | E(HARM)=0.000 E(CDIH)=1.763 E(NCS )=0.000 E(NOE )=39.780 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 141 ------ stepsize= 0.0002 ----------------------- | Etotal =-14879.242 grad(E)=0.378 E(BOND)=473.459 E(ANGL)=197.151 | | E(DIHE)=1981.193 E(IMPR)=56.854 E(VDW )=1261.652 E(ELEC)=-18891.095 | | E(HARM)=0.000 E(CDIH)=1.764 E(NCS )=0.000 E(NOE )=39.779 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 142 ------ stepsize= 0.0002 ----------------------- | Etotal =-14879.409 grad(E)=0.542 E(BOND)=473.353 E(ANGL)=196.947 | | E(DIHE)=1981.161 E(IMPR)=57.017 E(VDW )=1262.181 E(ELEC)=-18891.620 | | E(HARM)=0.000 E(CDIH)=1.771 E(NCS )=0.000 E(NOE )=39.780 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 143 ------ stepsize= 0.0004 ----------------------- | Etotal =-14879.767 grad(E)=0.943 E(BOND)=473.388 E(ANGL)=197.132 | | E(DIHE)=1981.022 E(IMPR)=57.342 E(VDW )=1263.124 E(ELEC)=-18893.315 | | E(HARM)=0.000 E(CDIH)=1.721 E(NCS )=0.000 E(NOE )=39.819 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 144 ------ stepsize= -0.0001 ----------------------- | Etotal =-14879.865 grad(E)=0.626 E(BOND)=473.336 E(ANGL)=197.045 | | E(DIHE)=1981.064 E(IMPR)=57.106 E(VDW )=1262.822 E(ELEC)=-18892.780 | | E(HARM)=0.000 E(CDIH)=1.736 E(NCS )=0.000 E(NOE )=39.806 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 145 ------ stepsize= 0.0002 ----------------------- | Etotal =-14880.333 grad(E)=0.514 E(BOND)=473.489 E(ANGL)=197.367 | | E(DIHE)=1980.957 E(IMPR)=57.008 E(VDW )=1263.482 E(ELEC)=-18894.190 | | E(HARM)=0.000 E(CDIH)=1.703 E(NCS )=0.000 E(NOE )=39.850 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 146 ------ stepsize= 0.0000 ----------------------- | Etotal =-14880.334 grad(E)=0.527 E(BOND)=473.496 E(ANGL)=197.378 | | E(DIHE)=1980.955 E(IMPR)=57.012 E(VDW )=1263.501 E(ELEC)=-18894.229 | | E(HARM)=0.000 E(CDIH)=1.702 E(NCS )=0.000 E(NOE )=39.852 | | 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= 147 ------ stepsize= 0.0002 ----------------------- | Etotal =-14880.743 grad(E)=0.463 E(BOND)=473.445 E(ANGL)=197.424 | | E(DIHE)=1980.994 E(IMPR)=56.835 E(VDW )=1264.052 E(ELEC)=-18895.100 | | E(HARM)=0.000 E(CDIH)=1.714 E(NCS )=0.000 E(NOE )=39.893 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 148 ------ stepsize= 0.0001 ----------------------- | Etotal =-14880.765 grad(E)=0.576 E(BOND)=473.452 E(ANGL)=197.450 | | E(DIHE)=1981.008 E(IMPR)=56.842 E(VDW )=1264.218 E(ELEC)=-18895.359 | | E(HARM)=0.000 E(CDIH)=1.718 E(NCS )=0.000 E(NOE )=39.906 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 149 ------ stepsize= 0.0002 ----------------------- | Etotal =-14881.194 grad(E)=0.521 E(BOND)=473.296 E(ANGL)=197.237 | | E(DIHE)=1981.082 E(IMPR)=56.765 E(VDW )=1264.968 E(ELEC)=-18896.255 | | E(HARM)=0.000 E(CDIH)=1.745 E(NCS )=0.000 E(NOE )=39.967 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 150 ------ stepsize= 0.0000 ----------------------- | Etotal =-14881.194 grad(E)=0.518 E(BOND)=473.297 E(ANGL)=197.237 | | E(DIHE)=1981.081 E(IMPR)=56.764 E(VDW )=1264.964 E(ELEC)=-18896.250 | | E(HARM)=0.000 E(CDIH)=1.745 E(NCS )=0.000 E(NOE )=39.967 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 151 ------ stepsize= 0.0002 ----------------------- | Etotal =-14881.631 grad(E)=0.402 E(BOND)=473.112 E(ANGL)=196.959 | | E(DIHE)=1981.115 E(IMPR)=56.768 E(VDW )=1265.546 E(ELEC)=-18896.889 | | E(HARM)=0.000 E(CDIH)=1.733 E(NCS )=0.000 E(NOE )=40.025 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 152 ------ stepsize= 0.0001 ----------------------- | Etotal =-14881.660 grad(E)=0.503 E(BOND)=473.081 E(ANGL)=196.884 | | E(DIHE)=1981.129 E(IMPR)=56.831 E(VDW )=1265.739 E(ELEC)=-18897.098 | | E(HARM)=0.000 E(CDIH)=1.730 E(NCS )=0.000 E(NOE )=40.044 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 153 ------ stepsize= 0.0003 ----------------------- | Etotal =-14882.169 grad(E)=0.414 E(BOND)=473.136 E(ANGL)=196.805 | | E(DIHE)=1981.169 E(IMPR)=56.685 E(VDW )=1266.408 E(ELEC)=-18898.201 | | E(HARM)=0.000 E(CDIH)=1.709 E(NCS )=0.000 E(NOE )=40.120 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 154 ------ stepsize= 0.0001 ----------------------- | Etotal =-14882.187 grad(E)=0.488 E(BOND)=473.179 E(ANGL)=196.807 | | E(DIHE)=1981.180 E(IMPR)=56.691 E(VDW )=1266.557 E(ELEC)=-18898.443 | | E(HARM)=0.000 E(CDIH)=1.705 E(NCS )=0.000 E(NOE )=40.138 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 155 ------ stepsize= 0.0004 ----------------------- | Etotal =-14882.502 grad(E)=0.854 E(BOND)=473.535 E(ANGL)=197.019 | | E(DIHE)=1981.148 E(IMPR)=56.807 E(VDW )=1267.249 E(ELEC)=-18900.208 | | E(HARM)=0.000 E(CDIH)=1.755 E(NCS )=0.000 E(NOE )=40.192 | | 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= 156 ------ stepsize= -0.0001 ----------------------- | Etotal =-14882.552 grad(E)=0.613 E(BOND)=473.413 E(ANGL)=196.945 | | E(DIHE)=1981.155 E(IMPR)=56.689 E(VDW )=1267.061 E(ELEC)=-18899.734 | | E(HARM)=0.000 E(CDIH)=1.741 E(NCS )=0.000 E(NOE )=40.177 | | 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= 157 ------ stepsize= 0.0002 ----------------------- | Etotal =-14882.957 grad(E)=0.422 E(BOND)=473.738 E(ANGL)=197.091 | | E(DIHE)=1981.160 E(IMPR)=56.503 E(VDW )=1267.588 E(ELEC)=-18901.019 | | E(HARM)=0.000 E(CDIH)=1.781 E(NCS )=0.000 E(NOE )=40.202 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 158 ------ stepsize= 0.0000 ----------------------- | Etotal =-14882.961 grad(E)=0.465 E(BOND)=473.788 E(ANGL)=197.115 | | E(DIHE)=1981.161 E(IMPR)=56.505 E(VDW )=1267.652 E(ELEC)=-18901.174 | | E(HARM)=0.000 E(CDIH)=1.786 E(NCS )=0.000 E(NOE )=40.205 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 159 ------ stepsize= 0.0002 ----------------------- | Etotal =-14883.318 grad(E)=0.342 E(BOND)=473.851 E(ANGL)=196.975 | | E(DIHE)=1981.142 E(IMPR)=56.453 E(VDW )=1267.968 E(ELEC)=-18901.682 | | E(HARM)=0.000 E(CDIH)=1.764 E(NCS )=0.000 E(NOE )=40.209 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 160 ------ stepsize= 0.0002 ----------------------- | Etotal =-14883.466 grad(E)=0.482 E(BOND)=474.014 E(ANGL)=196.866 | | E(DIHE)=1981.124 E(IMPR)=56.502 E(VDW )=1268.347 E(ELEC)=-18902.278 | | E(HARM)=0.000 E(CDIH)=1.744 E(NCS )=0.000 E(NOE )=40.215 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 161 ------ stepsize= 0.0004 ----------------------- | Etotal =-14883.916 grad(E)=0.549 E(BOND)=474.186 E(ANGL)=196.554 | | E(DIHE)=1981.085 E(IMPR)=56.630 E(VDW )=1268.973 E(ELEC)=-18903.273 | | E(HARM)=0.000 E(CDIH)=1.743 E(NCS )=0.000 E(NOE )=40.185 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 162 ------ stepsize= 0.0000 ----------------------- | Etotal =-14883.921 grad(E)=0.495 E(BOND)=474.155 E(ANGL)=196.577 | | E(DIHE)=1981.088 E(IMPR)=56.593 E(VDW )=1268.911 E(ELEC)=-18903.176 | | E(HARM)=0.000 E(CDIH)=1.743 E(NCS )=0.000 E(NOE )=40.188 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 163 ------ stepsize= 0.0003 ----------------------- | Etotal =-14884.201 grad(E)=0.782 E(BOND)=474.392 E(ANGL)=196.520 | | E(DIHE)=1981.084 E(IMPR)=56.784 E(VDW )=1269.464 E(ELEC)=-18904.329 | | E(HARM)=0.000 E(CDIH)=1.778 E(NCS )=0.000 E(NOE )=40.107 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 164 ------ stepsize= -0.0001 ----------------------- | Etotal =-14884.249 grad(E)=0.552 E(BOND)=474.301 E(ANGL)=196.521 | | E(DIHE)=1981.084 E(IMPR)=56.649 E(VDW )=1269.309 E(ELEC)=-18904.010 | | E(HARM)=0.000 E(CDIH)=1.767 E(NCS )=0.000 E(NOE )=40.129 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 165 ------ stepsize= 0.0002 ----------------------- | Etotal =-14884.610 grad(E)=0.420 E(BOND)=474.469 E(ANGL)=196.609 | | E(DIHE)=1981.095 E(IMPR)=56.606 E(VDW )=1269.695 E(ELEC)=-18904.910 | | E(HARM)=0.000 E(CDIH)=1.781 E(NCS )=0.000 E(NOE )=40.045 | | 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= 166 ------ stepsize= 0.0000 ----------------------- | Etotal =-14884.614 grad(E)=0.460 E(BOND)=474.497 E(ANGL)=196.624 | | E(DIHE)=1981.096 E(IMPR)=56.621 E(VDW )=1269.739 E(ELEC)=-18905.009 | | E(HARM)=0.000 E(CDIH)=1.782 E(NCS )=0.000 E(NOE )=40.035 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 167 ------ stepsize= 0.0002 ----------------------- | Etotal =-14884.957 grad(E)=0.371 E(BOND)=474.382 E(ANGL)=196.671 | | E(DIHE)=1981.126 E(IMPR)=56.634 E(VDW )=1269.974 E(ELEC)=-18905.469 | | E(HARM)=0.000 E(CDIH)=1.759 E(NCS )=0.000 E(NOE )=39.965 | | 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= 168 ------ stepsize= 0.0001 ----------------------- | Etotal =-14885.004 grad(E)=0.506 E(BOND)=474.357 E(ANGL)=196.719 | | E(DIHE)=1981.143 E(IMPR)=56.711 E(VDW )=1270.101 E(ELEC)=-18905.712 | | E(HARM)=0.000 E(CDIH)=1.749 E(NCS )=0.000 E(NOE )=39.929 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 169 ------ stepsize= 0.0003 ----------------------- | Etotal =-14885.302 grad(E)=0.583 E(BOND)=473.948 E(ANGL)=196.841 | | E(DIHE)=1981.198 E(IMPR)=56.690 E(VDW )=1270.464 E(ELEC)=-18906.032 | | E(HARM)=0.000 E(CDIH)=1.747 E(NCS )=0.000 E(NOE )=39.842 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 170 ------ stepsize= -0.0001 ----------------------- | Etotal =-14885.320 grad(E)=0.465 E(BOND)=474.012 E(ANGL)=196.808 | | E(DIHE)=1981.187 E(IMPR)=56.646 E(VDW )=1270.393 E(ELEC)=-18905.971 | | E(HARM)=0.000 E(CDIH)=1.747 E(NCS )=0.000 E(NOE )=39.859 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 171 ------ stepsize= 0.0002 ----------------------- | Etotal =-14885.686 grad(E)=0.329 E(BOND)=473.591 E(ANGL)=196.854 | | E(DIHE)=1981.178 E(IMPR)=56.543 E(VDW )=1270.705 E(ELEC)=-18906.155 | | E(HARM)=0.000 E(CDIH)=1.777 E(NCS )=0.000 E(NOE )=39.821 | | 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= 172 ------ stepsize= 0.0001 ----------------------- | Etotal =-14885.745 grad(E)=0.436 E(BOND)=473.393 E(ANGL)=196.912 | | E(DIHE)=1981.175 E(IMPR)=56.547 E(VDW )=1270.894 E(ELEC)=-18906.263 | | E(HARM)=0.000 E(CDIH)=1.797 E(NCS )=0.000 E(NOE )=39.800 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 173 ------ stepsize= 0.0003 ----------------------- | Etotal =-14886.095 grad(E)=0.569 E(BOND)=473.270 E(ANGL)=196.905 | | E(DIHE)=1981.184 E(IMPR)=56.727 E(VDW )=1271.324 E(ELEC)=-18907.049 | | E(HARM)=0.000 E(CDIH)=1.788 E(NCS )=0.000 E(NOE )=39.756 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 174 ------ stepsize= 0.0000 ----------------------- | Etotal =-14886.097 grad(E)=0.533 E(BOND)=473.272 E(ANGL)=196.902 | | E(DIHE)=1981.183 E(IMPR)=56.703 E(VDW )=1271.297 E(ELEC)=-18906.999 | | E(HARM)=0.000 E(CDIH)=1.788 E(NCS )=0.000 E(NOE )=39.758 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 175 ------ stepsize= 0.0002 ----------------------- | Etotal =-14886.342 grad(E)=0.598 E(BOND)=473.429 E(ANGL)=196.844 | | E(DIHE)=1981.176 E(IMPR)=56.856 E(VDW )=1271.717 E(ELEC)=-18907.847 | | E(HARM)=0.000 E(CDIH)=1.763 E(NCS )=0.000 E(NOE )=39.720 | | 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= 176 ------ stepsize= -0.0001 ----------------------- | Etotal =-14886.367 grad(E)=0.448 E(BOND)=473.378 E(ANGL)=196.848 | | E(DIHE)=1981.177 E(IMPR)=56.765 E(VDW )=1271.618 E(ELEC)=-18907.651 | | E(HARM)=0.000 E(CDIH)=1.769 E(NCS )=0.000 E(NOE )=39.729 | | 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= 177 ------ stepsize= 0.0002 ----------------------- | Etotal =-14886.656 grad(E)=0.311 E(BOND)=473.437 E(ANGL)=196.750 | | E(DIHE)=1981.129 E(IMPR)=56.733 E(VDW )=1271.822 E(ELEC)=-18908.008 | | E(HARM)=0.000 E(CDIH)=1.760 E(NCS )=0.000 E(NOE )=39.720 | | 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= 178 ------ stepsize= 0.0002 ----------------------- | Etotal =-14886.746 grad(E)=0.419 E(BOND)=473.551 E(ANGL)=196.692 | | E(DIHE)=1981.088 E(IMPR)=56.781 E(VDW )=1272.020 E(ELEC)=-18908.346 | | E(HARM)=0.000 E(CDIH)=1.754 E(NCS )=0.000 E(NOE )=39.713 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 179 ------ stepsize= 0.0003 ----------------------- | Etotal =-14887.083 grad(E)=0.426 E(BOND)=473.625 E(ANGL)=196.673 | | E(DIHE)=1981.003 E(IMPR)=56.667 E(VDW )=1272.342 E(ELEC)=-18908.929 | | E(HARM)=0.000 E(CDIH)=1.791 E(NCS )=0.000 E(NOE )=39.744 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 180 ------ stepsize= 0.0000 ----------------------- | Etotal =-14887.083 grad(E)=0.438 E(BOND)=473.630 E(ANGL)=196.674 | | E(DIHE)=1981.000 E(IMPR)=56.668 E(VDW )=1272.352 E(ELEC)=-18908.946 | | E(HARM)=0.000 E(CDIH)=1.792 E(NCS )=0.000 E(NOE )=39.745 | | 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= 181 ------ stepsize= 0.0003 ----------------------- | Etotal =-14887.313 grad(E)=0.638 E(BOND)=473.879 E(ANGL)=196.632 | | E(DIHE)=1980.887 E(IMPR)=56.742 E(VDW )=1272.659 E(ELEC)=-18909.724 | | E(HARM)=0.000 E(CDIH)=1.807 E(NCS )=0.000 E(NOE )=39.805 | | 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= 182 ------ stepsize= -0.0001 ----------------------- | Etotal =-14887.339 grad(E)=0.478 E(BOND)=473.802 E(ANGL)=196.632 | | E(DIHE)=1980.914 E(IMPR)=56.673 E(VDW )=1272.584 E(ELEC)=-18909.536 | | E(HARM)=0.000 E(CDIH)=1.803 E(NCS )=0.000 E(NOE )=39.790 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 183 ------ stepsize= 0.0002 ----------------------- | Etotal =-14887.642 grad(E)=0.361 E(BOND)=474.052 E(ANGL)=196.588 | | E(DIHE)=1980.896 E(IMPR)=56.624 E(VDW )=1272.780 E(ELEC)=-18910.216 | | E(HARM)=0.000 E(CDIH)=1.788 E(NCS )=0.000 E(NOE )=39.845 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 184 ------ stepsize= 0.0000 ----------------------- | Etotal =-14887.652 grad(E)=0.428 E(BOND)=474.123 E(ANGL)=196.587 | | E(DIHE)=1980.893 E(IMPR)=56.645 E(VDW )=1272.826 E(ELEC)=-18910.368 | | E(HARM)=0.000 E(CDIH)=1.785 E(NCS )=0.000 E(NOE )=39.858 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 185 ------ stepsize= 0.0002 ----------------------- | Etotal =-14887.926 grad(E)=0.427 E(BOND)=474.355 E(ANGL)=196.476 | | E(DIHE)=1980.869 E(IMPR)=56.728 E(VDW )=1272.967 E(ELEC)=-18911.020 | | E(HARM)=0.000 E(CDIH)=1.775 E(NCS )=0.000 E(NOE )=39.924 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 186 ------ stepsize= 0.0000 ----------------------- | Etotal =-14887.931 grad(E)=0.484 E(BOND)=474.398 E(ANGL)=196.465 | | E(DIHE)=1980.866 E(IMPR)=56.762 E(VDW )=1272.989 E(ELEC)=-18911.117 | | E(HARM)=0.000 E(CDIH)=1.774 E(NCS )=0.000 E(NOE )=39.934 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 187 ------ stepsize= 0.0002 ----------------------- | Etotal =-14888.209 grad(E)=0.386 E(BOND)=474.517 E(ANGL)=196.278 | | E(DIHE)=1980.809 E(IMPR)=56.794 E(VDW )=1273.125 E(ELEC)=-18911.559 | | E(HARM)=0.000 E(CDIH)=1.796 E(NCS )=0.000 E(NOE )=40.031 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 188 ------ stepsize= 0.0000 ----------------------- | Etotal =-14888.209 grad(E)=0.385 E(BOND)=474.517 E(ANGL)=196.278 | | E(DIHE)=1980.809 E(IMPR)=56.794 E(VDW )=1273.125 E(ELEC)=-18911.559 | | E(HARM)=0.000 E(CDIH)=1.796 E(NCS )=0.000 E(NOE )=40.031 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 189 ------ stepsize= 0.0002 ----------------------- | Etotal =-14888.478 grad(E)=0.281 E(BOND)=474.207 E(ANGL)=196.098 | | E(DIHE)=1980.794 E(IMPR)=56.746 E(VDW )=1273.227 E(ELEC)=-18911.483 | | E(HARM)=0.000 E(CDIH)=1.821 E(NCS )=0.000 E(NOE )=40.113 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 190 ------ stepsize= 0.0002 ----------------------- | Etotal =-14888.574 grad(E)=0.395 E(BOND)=473.954 E(ANGL)=195.956 | | E(DIHE)=1980.781 E(IMPR)=56.749 E(VDW )=1273.337 E(ELEC)=-18911.402 | | E(HARM)=0.000 E(CDIH)=1.851 E(NCS )=0.000 E(NOE )=40.200 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 191 ------ stepsize= 0.0004 ----------------------- | Etotal =-14888.676 grad(E)=0.840 E(BOND)=473.508 E(ANGL)=196.274 | | E(DIHE)=1980.638 E(IMPR)=56.912 E(VDW )=1273.459 E(ELEC)=-18911.604 | | E(HARM)=0.000 E(CDIH)=1.797 E(NCS )=0.000 E(NOE )=40.340 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 192 ------ stepsize= -0.0002 ----------------------- | Etotal =-14888.786 grad(E)=0.469 E(BOND)=473.668 E(ANGL)=196.124 | | E(DIHE)=1980.696 E(IMPR)=56.741 E(VDW )=1273.406 E(ELEC)=-18911.520 | | E(HARM)=0.000 E(CDIH)=1.818 E(NCS )=0.000 E(NOE )=40.281 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 193 ------ stepsize= 0.0002 ----------------------- | Etotal =-14889.044 grad(E)=0.326 E(BOND)=473.517 E(ANGL)=196.444 | | E(DIHE)=1980.628 E(IMPR)=56.590 E(VDW )=1273.439 E(ELEC)=-18911.774 | | E(HARM)=0.000 E(CDIH)=1.777 E(NCS )=0.000 E(NOE )=40.335 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 194 ------ stepsize= 0.0000 ----------------------- | Etotal =-14889.056 grad(E)=0.390 E(BOND)=473.492 E(ANGL)=196.539 | | E(DIHE)=1980.610 E(IMPR)=56.579 E(VDW )=1273.449 E(ELEC)=-18911.841 | | E(HARM)=0.000 E(CDIH)=1.767 E(NCS )=0.000 E(NOE )=40.350 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 195 ------ stepsize= 0.0002 ----------------------- | Etotal =-14889.303 grad(E)=0.290 E(BOND)=473.465 E(ANGL)=196.623 | | E(DIHE)=1980.605 E(IMPR)=56.460 E(VDW )=1273.448 E(ELEC)=-18912.046 | | E(HARM)=0.000 E(CDIH)=1.783 E(NCS )=0.000 E(NOE )=40.359 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 196 ------ stepsize= 0.0001 ----------------------- | Etotal =-14889.345 grad(E)=0.388 E(BOND)=473.482 E(ANGL)=196.693 | | E(DIHE)=1980.605 E(IMPR)=56.438 E(VDW )=1273.449 E(ELEC)=-18912.170 | | E(HARM)=0.000 E(CDIH)=1.793 E(NCS )=0.000 E(NOE )=40.365 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 197 ------ stepsize= 0.0003 ----------------------- | Etotal =-14889.591 grad(E)=0.490 E(BOND)=473.290 E(ANGL)=196.427 | | E(DIHE)=1980.597 E(IMPR)=56.539 E(VDW )=1273.418 E(ELEC)=-18912.042 | | E(HARM)=0.000 E(CDIH)=1.827 E(NCS )=0.000 E(NOE )=40.353 | | 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= 198 ------ stepsize= 0.0000 ----------------------- | Etotal =-14889.597 grad(E)=0.426 E(BOND)=473.305 E(ANGL)=196.456 | | E(DIHE)=1980.597 E(IMPR)=56.506 E(VDW )=1273.421 E(ELEC)=-18912.059 | | E(HARM)=0.000 E(CDIH)=1.822 E(NCS )=0.000 E(NOE )=40.354 | | 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= 199 ------ stepsize= 0.0002 ----------------------- | Etotal =-14889.815 grad(E)=0.463 E(BOND)=473.155 E(ANGL)=196.256 | | E(DIHE)=1980.609 E(IMPR)=56.487 E(VDW )=1273.393 E(ELEC)=-18911.857 | | E(HARM)=0.000 E(CDIH)=1.800 E(NCS )=0.000 E(NOE )=40.342 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 200 ------ stepsize= 0.0000 ----------------------- | Etotal =-14889.819 grad(E)=0.407 E(BOND)=473.167 E(ANGL)=196.276 | | E(DIHE)=1980.607 E(IMPR)=56.470 E(VDW )=1273.396 E(ELEC)=-18911.881 | | E(HARM)=0.000 E(CDIH)=1.802 E(NCS )=0.000 E(NOE )=40.343 | | 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 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum X-PLOR> X-PLOR> {*==========================================================================*} X-PLOR> {*======================= CHECK RESTRAINT VIOLATIONS =======================*} X-PLOR> {*==========================================================================*} X-PLOR> X-PLOR> print threshold=$accept.noe noe NOEPRI: RMS diff. = 0.022, #(violat.> 0.5)= 0 of 1732 NOEs NOEPRI: RMS diff. class NIL = 0.022, #(viol.> 0.5)= 0 of 1732 NOEs X-PLOR> evaluate ($v_noe = $violations) EVALUATE: symbol $V_NOE set to 0.000000E+00 (real) X-PLOR> print threshold=0.5 noe NOEPRI: RMS diff. = 0.022, #(violat.> 0.5)= 0 of 1732 NOEs NOEPRI: RMS diff. class NIL = 0.022, #(viol.> 0.5)= 0 of 1732 NOEs X-PLOR> evaluate ($v_noe_0.5 = $violations) EVALUATE: symbol $V_NOE_0.5 set to 0.000000E+00 (real) X-PLOR> print threshold=0.4 noe NOEPRI: RMS diff. = 0.022, #(violat.> 0.4)= 0 of 1732 NOEs NOEPRI: RMS diff. class NIL = 0.022, #(viol.> 0.4)= 0 of 1732 NOEs X-PLOR> evaluate ($v_noe_0.4 = $violations) EVALUATE: symbol $V_NOE_0.4 set to 0.000000E+00 (real) X-PLOR> print threshold=0.3 noe NOEPRI: RMS diff. = 0.022, #(violat.> 0.3)= 0 of 1732 NOEs NOEPRI: RMS diff. class NIL = 0.022, #(viol.> 0.3)= 0 of 1732 NOEs X-PLOR> evaluate ($v_noe_0.3 = $violations) EVALUATE: symbol $V_NOE_0.3 set to 0.000000E+00 (real) X-PLOR> print threshold=0.2 noe ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +++++++++++++++++++++++++++++++ CLASS NIL +++++++++++++++++++++++++++++++++++ for this class: SCALe= 50.000 AVERage=sum POTEntial=soft-square SQCOnstant= 1.000 SQEXponent= 2 SQOFfsets(+/-)= 0.000 0.000 SOEXponent= 1 RSWItch= 1.000 ASYMptote= 2.000 ========== spectrum 1 restraint 122 ========== set-i-atoms 56 GLN HN set-j-atoms 56 GLN HB1 R= 3.809 NOE= 0.00 (- 0.00/+ 3.58) Delta= -0.229 E(NOE)= 2.614 ========== spectrum 1 restraint 763 ========== set-i-atoms 34 LYS HN set-j-atoms 34 LYS HB1 R= 3.289 NOE= 0.00 (- 0.00/+ 3.02) Delta= -0.269 E(NOE)= 3.619 ========== spectrum 1 restraint 792 ========== set-i-atoms 33 LYS HN set-j-atoms 33 LYS HB1 R= 3.326 NOE= 0.00 (- 0.00/+ 3.11) Delta= -0.216 E(NOE)= 2.329 ========== spectrum 1 restraint 802 ========== set-i-atoms 44 ASP HN set-j-atoms 44 ASP HB1 R= 3.433 NOE= 0.00 (- 0.00/+ 3.21) Delta= -0.223 E(NOE)= 2.482 NOEPRI: RMS diff. = 0.022, #(violat.> 0.2)= 4 of 1732 NOEs NOEPRI: RMS diff. class NIL = 0.022, #(viol.> 0.2)= 4 of 1732 NOEs X-PLOR> evaluate ($v_noe_0.2 = $violations) EVALUATE: symbol $V_NOE_0.2 set to 4.00000 (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= 3.473 NOE= 0.00 (- 0.00/+ 3.36) Delta= -0.113 E(NOE)= 0.638 ========== spectrum 1 restraint 24 ========== set-i-atoms 11 THR HB set-j-atoms 12 ASN HN R= 3.090 NOE= 0.00 (- 0.00/+ 2.90) Delta= -0.190 E(NOE)= 1.803 ========== spectrum 1 restraint 53 ========== set-i-atoms 27 SER HB1 set-j-atoms 29 ASN HN R= 4.113 NOE= 0.00 (- 0.00/+ 4.01) Delta= -0.103 E(NOE)= 0.533 ========== spectrum 1 restraint 57 ========== set-i-atoms 28 LEU HB2 set-j-atoms 29 ASN HN R= 3.695 NOE= 0.00 (- 0.00/+ 3.55) Delta= -0.145 E(NOE)= 1.048 ========== spectrum 1 restraint 70 ========== set-i-atoms 32 LYS HA set-j-atoms 35 LEU HB1 R= 3.778 NOE= 0.00 (- 0.00/+ 3.67) Delta= -0.108 E(NOE)= 0.579 ========== spectrum 1 restraint 80 ========== set-i-atoms 39 VAL HA set-j-atoms 41 THR HN R= 4.290 NOE= 0.00 (- 0.00/+ 4.17) Delta= -0.120 E(NOE)= 0.718 ========== spectrum 1 restraint 91 ========== set-i-atoms 45 SER HN set-j-atoms 45 SER HB1 R= 3.426 NOE= 0.00 (- 0.00/+ 3.27) Delta= -0.156 E(NOE)= 1.212 ========== spectrum 1 restraint 122 ========== set-i-atoms 56 GLN HN set-j-atoms 56 GLN HB1 R= 3.809 NOE= 0.00 (- 0.00/+ 3.58) Delta= -0.229 E(NOE)= 2.614 ========== spectrum 1 restraint 178 ========== set-i-atoms 52 ASP HB2 set-j-atoms 53 GLY HN R= 3.414 NOE= 0.00 (- 0.00/+ 3.24) Delta= -0.174 E(NOE)= 1.518 ========== spectrum 1 restraint 188 ========== set-i-atoms 30 ASP HA set-j-atoms 33 LYS HB1 R= 3.691 NOE= 0.00 (- 0.00/+ 3.55) Delta= -0.141 E(NOE)= 0.997 ========== spectrum 1 restraint 189 ========== set-i-atoms 31 LEU HA set-j-atoms 34 LYS HB1 R= 3.668 NOE= 0.00 (- 0.00/+ 3.52) Delta= -0.148 E(NOE)= 1.091 ========== spectrum 1 restraint 192 ========== set-i-atoms 33 LYS HA set-j-atoms 36 GLU HB1 R= 3.577 NOE= 0.00 (- 0.00/+ 3.45) Delta= -0.127 E(NOE)= 0.803 ========== spectrum 1 restraint 232 ========== set-i-atoms 3 GLU HG1 set-j-atoms 4 VAL HN R= 4.803 NOE= 0.00 (- 0.00/+ 4.69) Delta= -0.113 E(NOE)= 0.643 ========== spectrum 1 restraint 262 ========== set-i-atoms 20 LYS HA set-j-atoms 20 LYS HD1 R= 4.548 NOE= 0.00 (- 0.00/+ 4.42) Delta= -0.128 E(NOE)= 0.824 ========== spectrum 1 restraint 424 ========== set-i-atoms 33 LYS HA set-j-atoms 33 LYS HD1 R= 4.446 NOE= 0.00 (- 0.00/+ 4.29) Delta= -0.156 E(NOE)= 1.210 ========== spectrum 1 restraint 688 ========== set-i-atoms 6 ASP HB2 set-j-atoms 7 LEU HN R= 4.178 NOE= 0.00 (- 0.00/+ 4.04) Delta= -0.138 E(NOE)= 0.948 ========== spectrum 1 restraint 763 ========== set-i-atoms 34 LYS HN set-j-atoms 34 LYS HB1 R= 3.289 NOE= 0.00 (- 0.00/+ 3.02) Delta= -0.269 E(NOE)= 3.619 ========== spectrum 1 restraint 792 ========== set-i-atoms 33 LYS HN set-j-atoms 33 LYS HB1 R= 3.326 NOE= 0.00 (- 0.00/+ 3.11) Delta= -0.216 E(NOE)= 2.329 ========== spectrum 1 restraint 799 ========== set-i-atoms 42 THR HB set-j-atoms 43 VAL HN R= 3.246 NOE= 0.00 (- 0.00/+ 3.11) Delta= -0.136 E(NOE)= 0.918 ========== spectrum 1 restraint 802 ========== set-i-atoms 44 ASP HN set-j-atoms 44 ASP HB1 R= 3.433 NOE= 0.00 (- 0.00/+ 3.21) Delta= -0.223 E(NOE)= 2.482 ========== spectrum 1 restraint 837 ========== set-i-atoms 10 THR HB set-j-atoms 11 THR HN R= 2.999 NOE= 0.00 (- 0.00/+ 2.83) Delta= -0.169 E(NOE)= 1.431 ========== 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)= 1.146 ========== spectrum 1 restraint 993 ========== set-i-atoms 11 THR HN set-j-atoms 80 HIS HE1 R= 4.425 NOE= 0.00 (- 0.00/+ 4.32) Delta= -0.105 E(NOE)= 0.556 ========== spectrum 1 restraint 1166 ========== set-i-atoms 49 GLN HA set-j-atoms 80 HIS HD2 R= 5.085 NOE= 0.00 (- 0.00/+ 4.94) Delta= -0.145 E(NOE)= 1.057 NOEPRI: RMS diff. = 0.022, #(violat.> 0.1)= 24 of 1732 NOEs NOEPRI: RMS diff. class NIL = 0.022, #(viol.> 0.1)= 24 of 1732 NOEs X-PLOR> evaluate ($v_noe_0.1 = $violations) EVALUATE: symbol $V_NOE_0.1 set to 24.0000 (real) X-PLOR> evaluate ($rms_noe = $result) EVALUATE: symbol $RMS_NOE set to 0.215837E-01 (real) X-PLOR> X-PLOR> print threshold=$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= 0.509 X-PLOR> evaluate ($rms_cdih=$result) EVALUATE: symbol $RMS_CDIH set to 0.509416 (real) X-PLOR> evaluate ($v_cdih = $violations) EVALUATE: symbol $V_CDIH set to 0.000000E+00 (real) X-PLOR> X-PLOR> coupl print thres = $accept.coup class c1 end The following couplings have delta J greater than the cutoff: (calculated J) (observed J) (delta J) RMS diff. = 0.000, #(violat.> 1.00)= 0. of 0 J-couplings X-PLOR> evaluate ($rms_coup = $result) EVALUATE: symbol $RMS_COUP set to 0.000000E+00 (real) X-PLOR> evaluate ($v_coup = $violations) EVALUATE: symbol $V_COUP set to 0.000000E+00 (real) X-PLOR> X-PLOR> sani print threshold = $accept.sani class rdc1 end The following anisotropies have delta SANI greater than the cutoff: (calc Anis) (obs Anis) (delta Anis) X-PLOR> evaluate ($rms_sani = $result) EVALUATE: symbol $RMS_SANI set to 0.000000E+00 (real) X-PLOR> evaluate ($v_sani = $violations) EVALUATE: symbol $V_SANI set to 0.000000E+00 (real) X-PLOR> X-PLOR> vean print threshold = $accept.vean class vea1 end The following vectorangles have delta greater than the cutoff: (calculated)(observed borderA borderB borderC borderD)(delta) RMS diff. = 0.000, #(violat.> 5.00)= 0. of 0 vectorangles X-PLOR> evaluate( $rms_vean = $result) EVALUATE: symbol $RMS_VEAN set to 0.000000E+00 (real) X-PLOR> evaluate( $v_vean = $violations) EVALUATE: symbol $V_VEAN set to 0.000000E+00 (real) X-PLOR> X-PLOR> print thres=0.05 bonds (atom-i |atom-j ) dist. equil. delta energy const. ( 6 C | 7 N ) 1.270 1.329 -0.059 0.884 250.000 ( 8 C | 9 N ) 1.275 1.329 -0.054 0.723 250.000 ( 10 C | 11 N ) 1.272 1.329 -0.057 0.805 250.000 ( 11 C | 12 N ) 1.277 1.329 -0.052 0.687 250.000 ( 32 C | 32 O ) 1.166 1.231 -0.065 1.068 250.000 ( 34 N | 34 CA ) 1.406 1.458 -0.052 0.675 250.000 ( 62 CA | 62 CB ) 1.598 1.540 0.058 0.849 250.000 ( 67 N | 67 CA ) 1.403 1.458 -0.055 0.762 250.000 ( 67 C | 68 N ) 1.273 1.329 -0.056 0.792 250.000 (atom-i |atom-j ) dist. equil. delta energy const. Number of violations greater 0.050: 9 RMS deviation= 0.019 X-PLOR> evaluate ($rms_bonds=$result) EVALUATE: symbol $RMS_BONDS set to 0.190401E-01 (real) X-PLOR> evaluate ($v_bonds = $violations) EVALUATE: symbol $V_BONDS set to 9.00000 (real) X-PLOR> print thres=5. angles (atom-i |atom-j |atom-k ) angle equil. delta energy const. ( 8 N | 8 CA | 8 C ) 105.424 111.140 -5.715 2.488 250.000 ( 10 N | 10 CA | 10 C ) 105.970 111.140 -5.170 2.035 250.000 ( 10 HB | 10 CB | 10 OG1 ) 116.887 108.693 8.194 1.023 50.000 ( 11 N | 11 CA | 11 C ) 105.826 111.140 -5.314 2.150 250.000 ( 11 HB | 11 CB | 11 OG1 ) 114.869 108.693 6.176 0.581 50.000 ( 33 HN | 33 N | 33 CA ) 113.243 119.237 -5.994 0.547 50.000 ( 33 CA | 33 CB | 33 HB1 ) 115.408 109.283 6.125 0.571 50.000 ( 33 CA | 33 CB | 33 HB2 ) 103.940 109.283 -5.343 0.435 50.000 ( 33 CG | 33 CD | 33 HD1 ) 103.206 108.724 -5.518 0.464 50.000 ( 34 HN | 34 N | 34 CA ) 111.484 119.237 -7.753 0.916 50.000 ( 34 CA | 34 CB | 34 HB1 ) 115.792 109.283 6.509 0.645 50.000 ( 34 CA | 34 CB | 34 HB2 ) 102.561 109.283 -6.722 0.688 50.000 ( 33 C | 34 N | 34 HN ) 125.011 119.249 5.762 0.506 50.000 ( 44 HN | 44 N | 44 CA ) 113.116 119.237 -6.121 0.571 50.000 ( 43 C | 44 N | 44 HN ) 125.482 119.249 6.233 0.592 50.000 ( 45 HN | 45 N | 45 CA ) 113.552 119.237 -5.685 0.492 50.000 ( 52 CA | 52 CB | 52 HB2 ) 103.712 109.283 -5.572 0.473 50.000 ( 52 C | 53 N | 53 HN ) 114.033 119.249 -5.216 0.414 50.000 ( 55 N | 55 CA | 55 C ) 105.127 111.140 -6.013 2.753 250.000 ( 56 HN | 56 N | 56 CA ) 112.286 119.237 -6.951 0.736 50.000 ( 56 CA | 56 CB | 56 HB1 ) 100.690 109.283 -8.593 1.125 50.000 ( 62 N | 62 CA | 62 HA ) 102.605 108.051 -5.446 0.452 50.000 ( 62 N | 62 CA | 62 CB ) 116.574 111.488 5.086 1.970 250.000 ( 62 HA | 62 CA | 62 C ) 103.724 108.991 -5.267 0.423 50.000 ( 61 C | 62 N | 62 CA ) 127.942 121.654 6.288 3.011 250.000 ( 66 C | 67 N | 67 HN ) 124.494 119.249 5.245 0.419 50.000 ( 78 HH21| 78 NH2 | 78 HH22) 114.949 120.002 -5.052 0.389 50.000 (atom-i |atom-j |atom-k ) angle equil. delta energy const. Number of violations greater 5.000: 27 RMS deviation= 1.187 X-PLOR> evaluate ($rms_angles=$result) EVALUATE: symbol $RMS_ANGLES set to 1.18678 (real) X-PLOR> evaluate ($v_angles = $violations) EVALUATE: symbol $V_ANGLES set to 27.0000 (real) X-PLOR> print thres=5. impropers (atom-i |atom-j |atom-k |atom-L ) angle equil. delta energy const. period ( 2 CA | 2 C | 3 N | 3 CA ) 172.854 180.000 7.146 1.556 100.000 0 ( 5 CA | 5 C | 6 N | 6 CA ) 167.963 180.000 12.037 4.414 100.000 0 ( 7 CA | 7 C | 8 N | 8 CA ) 170.752 180.000 9.248 2.605 100.000 0 ( 9 CA | 9 C | 10 N | 10 CA ) 173.706 180.000 6.294 1.207 100.000 0 ( 10 CA | 10 C | 11 N | 11 CA ) -173.247 180.000 -6.753 1.389 100.000 0 ( 41 CA | 41 C | 42 N | 42 CA ) 174.211 180.000 5.789 1.021 100.000 0 ( 42 CA | 42 C | 43 N | 43 CA ) -163.873 180.000 -16.127 7.922 100.000 0 ( 47 CA | 47 C | 48 N | 48 CA ) -173.314 180.000 -6.686 1.362 100.000 0 ( 48 CA | 48 C | 49 N | 49 CA ) 174.881 180.000 5.119 0.798 100.000 0 ( 60 CA | 60 C | 61 N | 61 CA ) -174.562 180.000 -5.438 0.901 100.000 0 ( 84 CA | 84 C | 85 N | 85 CA ) -173.335 180.000 -6.665 1.353 100.000 0 (atom-i |atom-j |atom-k |atom-L ) angle equil. delta energy const. period Number of violations greater 5.000: 11 RMS deviation= 1.464 X-PLOR> evaluate ($rms_impropers=$result) EVALUATE: symbol $RMS_IMPROPERS set to 1.46405 (real) X-PLOR> evaluate ($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 3977 SELRPN> (not resname TIP* and not resname ANI) SELRPN: 1385 atoms have been selected out of 3977 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 149863 intra-atom interactions --------------- cycle= 1 -------------------------------------------------- | Etotal =-3222.599 grad(E)=2.976 E(BOND)=51.936 E(ANGL)=162.696 | | E(DIHE)=396.121 E(IMPR)=56.470 E(VDW )=-381.710 E(ELEC)=-3550.258 | | E(HARM)=0.000 E(CDIH)=1.802 E(NCS )=0.000 E(NOE )=40.343 | | 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 | ------------------------------------------------------------------------------- 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 3977 ASSFIL: file /u/lytle/celegans5073/9valid/c192/refined_input/refined_14.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= 3977 current= 0 HEAP: maximum use= 2263945 current use= 822672 X-PLOR: total CPU time= 746.5200 s X-PLOR: entry time at 18:09:28 3-Mar-04 X-PLOR: exit time at 18:21:55 3-Mar-04